data_1p9f_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 1p9f _Structure_validation_residue.Date_analyzed 2016-10-06 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 2' ' ' MET . . . . . 0.594 ' O ' ' CD1' ' A' ' 5' ' ' PHE . 3.1 ttt -62.28 -21.97 65.64 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.454 1.096 . . . . 0.0 111.015 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 15.6 t60 -75.06 -23.45 58.07 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 0.0 109.627 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -65.09 -22.66 66.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.11 . . . . 0.0 109.312 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . 0.594 ' CD1' ' O ' ' A' ' 2' ' ' MET . 0.6 OUTLIER -54.98 -23.55 19.79 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.511 1.132 . . . . 0.0 110.966 -179.979 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.521 ' N ' ' CD1' ' A' ' 5' ' ' PHE . 0.1 OUTLIER -75.39 -38.71 59.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.094 . . . . 0.0 111.045 179.958 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 51.6 t -57.64 -32.4 42.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.142 . . . . 0.0 109.327 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.16 -18.2 80.12 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.515 1.134 . . . . 0.0 111.019 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 3.2 tt -75.4 -23.07 57.01 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.469 0.747 . . . . 0.0 109.309 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 110.977 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -72.84 -16.64 61.6 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.557 1.161 . . . . 0.0 110.999 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -62.57 -13.8 35.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 109.567 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 6.3 m-20 -58.71 -18.21 29.39 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.473 1.108 . . . . 0.0 109.307 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . 0.595 ' CD1' ' C ' ' A' ' 5' ' ' PHE . 0.9 OUTLIER -55.01 -25.5 30.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 110.953 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.542 ' CE2' ' CZ ' ' A' ' 5' ' ' PHE . 0.6 OUTLIER -75.35 -33.81 61.13 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.539 1.149 . . . . 0.0 111.002 -179.995 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 66.6 t -63.71 -29.33 47.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.124 . . . . 0.0 109.274 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.11 -17.33 80.25 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.53 1.144 . . . . 0.0 110.973 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -81.55 -23.03 37.47 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 0.769 . . . . 0.0 109.319 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 24.1 mtt . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.529 1.143 . . . . 0.0 110.943 -179.971 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.331 -0.618 . . . . 0.0 109.331 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -55.04 -23.52 20.32 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.485 1.116 . . . . 0.0 110.992 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -64.37 -12.42 42.44 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.542 1.151 . . . . 0.0 109.579 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 25.5 m-20 -54.96 -21.6 12.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.12 . . . . 0.0 109.33 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . 0.58 ' CD1' ' C ' ' A' ' 5' ' ' PHE . 0.9 OUTLIER -54.95 -26.93 39.73 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.541 1.15 . . . . 0.0 110.993 179.988 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.414 ' N ' ' CD1' ' A' ' 5' ' ' PHE . 0.2 OUTLIER -75.42 -35.56 60.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.143 . . . . 0.0 111.038 179.971 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 82.2 t -57.85 -31.78 41.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.447 1.092 . . . . 0.0 109.245 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.13 -18.07 80.16 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.497 1.123 . . . . 0.0 110.999 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.0 tt -77.11 -22.45 52.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 0.768 . . . . 0.0 109.305 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.477 1.11 . . . . 0.0 111.007 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -58.14 -23.58 55.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 111.054 179.941 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -65.58 -11.45 44.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 109.572 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 3.1 m-20 -64.97 -21.72 66.89 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.128 . . . . 0.0 109.285 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 3.0 p90 -54.93 -26.95 39.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.443 1.089 . . . . 0.0 111.056 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.45 -35.57 60.89 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.546 1.154 . . . . 0.0 110.987 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 66.2 t -57.85 -31.72 41.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 109.295 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.16 -18.1 80.14 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.482 1.114 . . . . 0.0 111.024 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.2 tt -83.25 -17.14 43.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.558 0.799 . . . . 0.0 109.261 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 14.9 mtp . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.428 1.08 . . . . 0.0 111.013 179.955 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -73.21 -14.89 61.43 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.495 1.122 . . . . 0.0 110.968 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -66.55 -10.5 45.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 109.607 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -65.12 -16.93 64.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.135 . . . . 0.0 109.257 -179.944 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 2.4 p90 -55.01 -25.32 29.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 110.988 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -75.26 -37.65 60.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 111.028 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 71.5 t -57.64 -32.51 42.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 109.277 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.17 -18.26 80.11 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.488 1.117 . . . . 0.0 110.969 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -76.43 -21.24 56.2 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.502 0.766 . . . . 0.0 109.34 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 50.0 mtp . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 111.045 179.984 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.9 -13.87 60.97 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.117 . . . . 0.0 110.988 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 1.5 t60 -72.54 -14.17 61.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 0.0 109.607 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -65.26 -30.96 71.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 109.334 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . 0.488 ' CD1' ' O ' ' A' ' 5' ' ' PHE . 0.4 OUTLIER -75.18 -24.42 57.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 111.042 179.958 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 6.5 m-85 -75.54 -30.63 59.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 111.014 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 70.7 t -67.59 -29.21 44.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 0.0 109.281 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.12 -16.4 80.61 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.462 1.101 . . . . 0.0 111.0 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 52.7 tp -82.6 -23.13 34.53 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.518 0.775 . . . . 0.0 109.301 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 111.012 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 1.2 tpt -74.23 -15.01 61.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 110.997 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 1.4 t-80 -72.9 -19.55 61.25 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.46 1.1 . . . . 0.0 109.626 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -65.3 -31.01 71.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.271 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . 0.424 ' CD1' ' O ' ' A' ' 5' ' ' PHE . 0.6 OUTLIER -75.23 -24.36 57.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.466 1.104 . . . . 0.0 110.964 -179.978 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 5.6 m-85 -75.52 -30.85 59.93 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.562 1.163 . . . . 0.0 111.018 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 75.8 t -67.48 -29.06 44.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.102 . . . . 0.0 109.314 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.12 -16.51 80.55 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.482 1.114 . . . . 0.0 110.967 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -84.68 -22.83 29.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 0.761 . . . . 0.0 109.284 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.467 1.105 . . . . 0.0 110.997 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.333 -0.617 . . . . 0.0 109.333 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 3.3 ttm -74.94 -17.6 60.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 110.943 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -67.69 -20.6 65.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.612 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . 0.458 ' O ' ' CG1' ' A' ' 7' ' ' VAL . 0.2 OUTLIER -65.28 -30.98 71.89 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.531 1.144 . . . . 0.0 109.314 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -75.23 -24.36 57.7 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 111.006 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 5.6 m-85 -75.55 -33.93 60.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 110.974 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.458 ' CG1' ' O ' ' A' ' 4' ' ' ASP . 9.8 p -65.8 -25.29 35.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 109.262 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . 0.411 ' N ' HG11 ' A' ' 7' ' ' VAL . . . -75.13 -17.72 80.2 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.498 1.124 . . . . 0.0 111.017 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -85.04 -22.9 28.83 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 0.759 . . . . 0.0 109.266 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.542 1.151 . . . . 0.0 110.999 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 2.1 tpt -72.12 -15.49 61.99 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.561 1.163 . . . . 0.0 110.992 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -70.81 -23.02 62.29 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 109.599 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -65.18 -31.03 72.01 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.551 1.157 . . . . 0.0 109.313 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -75.06 -24.35 58.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 111.002 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 10.2 m-85 -75.39 -32.22 60.71 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.514 1.134 . . . . 0.0 111.03 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 69.4 t -65.36 -30.05 49.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.15 -16.81 80.39 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.496 1.123 . . . . 0.0 111.017 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 11.3 tp -80.68 -22.68 40.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 0.735 . . . . 0.0 109.297 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.44 1.087 . . . . 0.0 111.006 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.332 -0.618 . . . . 0.0 109.332 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -54.95 -23.48 19.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.426 1.079 . . . . 0.0 110.991 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' HIS . . . . . 0.453 ' HA ' ' CD1' ' A' ' 6' ' ' PHE . 0.5 OUTLIER -61.13 -14.95 28.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 109.617 179.973 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -65.2 -31.12 72.14 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 109.273 -179.937 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -75.16 -24.21 57.87 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 110.993 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.453 ' CD1' ' HA ' ' A' ' 3' ' ' HIS . 34.5 m-85 -75.53 -30.77 59.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 110.999 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 77.3 t -67.72 -29.0 43.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.492 1.12 . . . . 0.0 109.339 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.2 -16.46 80.58 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.53 1.144 . . . . 0.0 110.993 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.1 tt -84.1 -20.33 32.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.545 0.791 . . . . 0.0 109.31 179.945 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 111.025 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.85 -23.49 44.49 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.547 1.154 . . . . 0.0 111.009 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' HIS . . . . . 0.45 ' HA ' ' CD1' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -60.4 -15.54 27.19 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 109.572 -179.976 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 13.0 m-20 -65.23 -31.22 72.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.278 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -75.06 -24.28 58.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 111.016 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.45 ' CD1' ' HA ' ' A' ' 3' ' ' HIS . 34.7 m-85 -75.5 -30.71 59.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 110.967 -179.951 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 76.5 t -67.81 -29.08 43.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 109.302 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.12 -16.68 80.46 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.542 1.151 . . . . 0.0 111.011 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 15.0 tp -84.01 -22.54 31.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 0.778 . . . . 0.0 109.298 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 110.984 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -58.06 -23.46 54.62 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.495 1.122 . . . . 0.0 110.985 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -60.07 -16.07 28.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.582 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . 0.448 ' O ' ' CG2' ' A' ' 7' ' ' VAL . 1.8 m-20 -65.28 -31.59 72.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.543 1.152 . . . . 0.0 109.304 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -75.15 -24.27 57.92 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.452 1.095 . . . . 0.0 110.994 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 12.4 m-85 -75.58 -33.96 60.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.106 . . . . 0.0 110.992 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.448 ' CG2' ' O ' ' A' ' 4' ' ' ASP . 11.9 m -65.79 -25.34 36.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . 0.421 ' N ' HG23 ' A' ' 7' ' ' VAL . . . -75.14 -17.7 80.2 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.47 1.106 . . . . 0.0 111.008 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 3.2 tp -85.01 -22.85 28.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 0.756 . . . . 0.0 109.293 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 110.984 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -69.33 -21.66 63.82 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 1.145 . . . . 0.0 110.983 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 26.7 p80 -66.7 -28.79 68.72 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 109.596 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -65.09 -30.91 71.89 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.524 1.14 . . . . 0.0 109.266 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.1 -23.98 58.04 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.557 1.161 . . . . 0.0 111.05 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -75.39 -33.1 60.98 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 111.008 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 70.0 t -64.4 -30.35 49.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 109.328 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.21 -16.75 80.43 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.471 1.107 . . . . 0.0 110.984 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -80.96 -21.77 40.11 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.533 0.784 . . . . 0.0 109.31 179.951 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 111.016 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.333 -0.618 . . . . 0.0 109.333 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -71.93 -23.71 61.5 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.463 1.102 . . . . 0.0 110.993 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 9.1 p-80 -65.86 -28.82 69.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.568 -180.0 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -65.28 -31.27 72.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.315 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -75.15 -24.47 57.94 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 111.01 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 5.7 m-85 -75.56 -31.57 60.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.105 . . . . 0.0 111.004 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 91.0 t -66.2 -29.54 47.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 109.273 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.12 -16.23 80.7 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.461 1.101 . . . . 0.0 110.986 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -82.32 -22.99 35.37 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.447 0.734 . . . . 0.0 109.261 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.527 0 O-C-N 124.548 1.155 . . . . 0.0 110.984 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 6.3 ptp -71.99 -23.77 61.47 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 0.0 110.954 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 3.6 p-80 -65.15 -28.82 69.68 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 109.572 -179.929 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -65.21 -31.63 72.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 109.337 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -75.11 -24.09 58.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 110.978 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 8.9 m-85 -75.42 -32.64 60.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 110.971 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 55.0 t -65.16 -30.05 49.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.115 . . . . 0.0 109.297 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.15 -16.76 80.42 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.471 1.107 . . . . 0.0 110.985 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -82.25 -21.58 36.22 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.458 0.74 . . . . 0.0 109.346 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.457 1.098 . . . . 0.0 111.022 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.322 -0.622 . . . . 0.0 109.322 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 2' ' ' MET . . . . . 0.56 ' HG2' ' CE2' ' A' ' 5' ' ' PHE . 1.5 ttt -55.02 -19.58 7.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.159 . . . . 0.0 110.99 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 3' ' ' HIS . . . . . 0.412 ' HA ' ' CD1' ' A' ' 6' ' ' PHE . 0.6 OUTLIER -75.07 -3.15 30.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.48 1.113 . . . . 0.0 109.648 179.982 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . 0.457 ' O ' ' CG1' ' A' ' 7' ' ' VAL . 0.9 OUTLIER -64.6 -30.72 71.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.454 1.096 . . . . 0.0 109.291 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . 0.625 ' CD1' ' N ' ' A' ' 5' ' ' PHE . 0.2 OUTLIER -75.61 -24.97 56.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.532 1.145 . . . . 0.0 110.994 179.983 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.412 ' CD1' ' HA ' ' A' ' 3' ' ' HIS . 30.0 m-85 -75.34 -33.45 61.11 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.115 . . . . 0.0 111.017 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.457 ' CG1' ' O ' ' A' ' 4' ' ' ASP . 10.0 p -66.0 -25.33 35.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 109.267 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . 0.426 ' N ' HG11 ' A' ' 7' ' ' VAL . . . -75.09 -17.86 80.2 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.512 1.133 . . . . 0.0 110.976 -179.936 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -84.89 -22.91 29.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 0.749 . . . . 0.0 109.356 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 9.4 ttt . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 111.003 -179.991 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 2' ' ' MET . . . . . 0.569 ' HA ' ' CZ ' ' A' ' 5' ' ' PHE . 2.0 ptt? -54.87 -23.69 19.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.497 1.123 . . . . 0.0 110.966 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 3' ' ' HIS . . . . . 0.43 ' HA ' ' CD1' ' A' ' 6' ' ' PHE . 0.2 OUTLIER -69.1 -8.36 44.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 109.552 -179.942 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -64.2 -30.97 72.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 109.302 179.954 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . 0.569 ' CZ ' ' HA ' ' A' ' 2' ' ' MET . 0.3 OUTLIER -75.61 -24.91 56.57 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 110.996 -179.966 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.43 ' CD1' ' HA ' ' A' ' 3' ' ' HIS . 31.5 m-85 -75.32 -30.48 60.32 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 111.02 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 90.6 t -67.75 -28.81 42.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.123 . . . . 0.0 109.307 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.17 -16.54 80.54 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.549 1.156 . . . . 0.0 110.945 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -83.02 -22.1 33.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 0.761 . . . . 0.0 109.301 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.9 mtt . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.115 . . . . 0.0 111.012 -179.998 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -75.1 -13.6 60.5 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.515 1.134 . . . . 0.0 110.972 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 7.8 p80 -75.35 -27.63 59.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.609 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 49.7 p-10 -55.16 -19.64 8.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 109.311 179.96 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 2.4 p90 -54.74 -17.2 3.18 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 110.964 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.61 ' CG ' ' N ' ' A' ' 7' ' ' VAL . 0.8 OUTLIER -75.45 -45.18 40.23 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.477 1.111 . . . . 0.0 111.037 179.971 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.61 ' N ' ' CG ' ' A' ' 6' ' ' PHE . 0.6 OUTLIER -55.13 -39.16 49.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 109.311 179.964 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.5 -19.4 79.35 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.556 1.16 . . . . 0.0 110.989 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 3.4 tp -70.55 -20.4 62.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 0.769 . . . . 0.0 109.319 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 26.5 mtt . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.092 . . . . 0.0 111.051 179.961 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 2' ' ' MET . . . . . 0.584 ' HA ' ' CE2' ' A' ' 5' ' ' PHE . 0.0 OUTLIER -75.15 -22.76 57.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 110.995 179.97 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -56.73 -24.85 52.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 0.0 109.633 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 8.8 m-20 -54.6 -36.01 63.99 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.51 1.132 . . . . 0.0 109.309 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . 0.605 ' CD1' ' N ' ' A' ' 5' ' ' PHE . 0.3 OUTLIER -75.55 -25.19 56.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 111.024 179.992 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -75.77 -32.59 59.99 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 110.989 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 52.9 t -63.5 -30.68 50.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 0.0 109.312 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.15 -16.75 80.43 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.513 1.133 . . . . 0.0 110.957 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -81.46 -20.52 40.07 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 0.787 . . . . 0.0 109.28 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.7 mmm . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.127 . . . . 0.0 111.017 -179.984 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . 0.405 ' O ' ' CG ' ' A' ' 4' ' ' ASP . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 2' ' ' MET . . . . . 0.602 ' O ' ' CD1' ' A' ' 5' ' ' PHE . 1.5 ttt -75.06 -17.66 60.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 0.0 110.983 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 2.3 p-80 -67.08 -27.9 67.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 109.567 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . 0.405 ' CG ' ' O ' ' A' ' 1' ' ' ASP . 28.4 p30 -63.42 -15.05 56.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.44 1.088 . . . . 0.0 109.328 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . 0.602 ' CD1' ' O ' ' A' ' 2' ' ' MET . 0.1 OUTLIER -67.5 -7.29 24.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.531 1.144 . . . . 0.0 111.011 179.975 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.474 ' N ' ' CD1' ' A' ' 5' ' ' PHE . 0.9 OUTLIER -75.52 -51.14 13.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 0.0 111.002 -179.964 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 2.2 m -58.57 -43.39 87.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.112 . . . . 0.0 109.293 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.15 -19.03 78.96 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.503 1.127 . . . . 0.0 110.988 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 7.5 tp -70.78 -17.39 62.78 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 0.754 . . . . 0.0 109.298 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 3.2 mtt . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 0.0 111.033 179.973 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' MET . . . . . 0.594 ' O ' ' CD1' ' A' ' 5' ' ' PHE . 3.1 ttt -62.28 -21.97 65.64 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.454 1.096 . . . . 0.0 111.015 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 15.6 t60 -75.06 -23.45 58.07 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 0.0 109.627 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -65.09 -22.66 66.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.11 . . . . 0.0 109.312 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . 0.594 ' CD1' ' O ' ' A' ' 2' ' ' MET . 0.6 OUTLIER -54.98 -23.55 19.79 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.511 1.132 . . . . 0.0 110.966 -179.979 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.521 ' N ' ' CD1' ' A' ' 5' ' ' PHE . 0.1 OUTLIER -75.39 -38.71 59.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.094 . . . . 0.0 111.045 179.958 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 51.6 t -57.64 -32.4 42.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.142 . . . . 0.0 109.327 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.16 -18.2 80.12 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.515 1.134 . . . . 0.0 111.019 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 3.2 tt -75.4 -23.07 57.01 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.469 0.747 . . . . 0.0 109.309 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 110.977 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -72.84 -16.64 61.6 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.557 1.161 . . . . 0.0 110.999 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -62.57 -13.8 35.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 109.567 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 6.3 m-20 -58.71 -18.21 29.39 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.473 1.108 . . . . 0.0 109.307 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . 0.595 ' CD1' ' C ' ' A' ' 5' ' ' PHE . 0.9 OUTLIER -55.01 -25.5 30.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 110.953 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.542 ' CE2' ' CZ ' ' A' ' 5' ' ' PHE . 0.6 OUTLIER -75.35 -33.81 61.13 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.539 1.149 . . . . 0.0 111.002 -179.995 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 66.6 t -63.71 -29.33 47.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.124 . . . . 0.0 109.274 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.11 -17.33 80.25 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.53 1.144 . . . . 0.0 110.973 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -81.55 -23.03 37.47 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 0.769 . . . . 0.0 109.319 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 24.1 mtt . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.529 1.143 . . . . 0.0 110.943 -179.971 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.331 -0.618 . . . . 0.0 109.331 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -55.04 -23.52 20.32 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.485 1.116 . . . . 0.0 110.992 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -64.37 -12.42 42.44 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.542 1.151 . . . . 0.0 109.579 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 25.5 m-20 -54.96 -21.6 12.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.12 . . . . 0.0 109.33 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . 0.58 ' CD1' ' C ' ' A' ' 5' ' ' PHE . 0.9 OUTLIER -54.95 -26.93 39.73 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.541 1.15 . . . . 0.0 110.993 179.988 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.414 ' N ' ' CD1' ' A' ' 5' ' ' PHE . 0.2 OUTLIER -75.42 -35.56 60.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.143 . . . . 0.0 111.038 179.971 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 82.2 t -57.85 -31.78 41.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.447 1.092 . . . . 0.0 109.245 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.13 -18.07 80.16 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.497 1.123 . . . . 0.0 110.999 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.0 tt -77.11 -22.45 52.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 0.768 . . . . 0.0 109.305 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.477 1.11 . . . . 0.0 111.007 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -58.14 -23.58 55.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 111.054 179.941 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -65.58 -11.45 44.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 109.572 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 3.1 m-20 -64.97 -21.72 66.89 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.128 . . . . 0.0 109.285 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 3.0 p90 -54.93 -26.95 39.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.443 1.089 . . . . 0.0 111.056 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.45 -35.57 60.89 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.546 1.154 . . . . 0.0 110.987 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 66.2 t -57.85 -31.72 41.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 109.295 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.16 -18.1 80.14 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.482 1.114 . . . . 0.0 111.024 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.2 tt -83.25 -17.14 43.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.558 0.799 . . . . 0.0 109.261 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 14.9 mtp . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.428 1.08 . . . . 0.0 111.013 179.955 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -73.21 -14.89 61.43 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.495 1.122 . . . . 0.0 110.968 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -66.55 -10.5 45.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 109.607 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -65.12 -16.93 64.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.135 . . . . 0.0 109.257 -179.944 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 2.4 p90 -55.01 -25.32 29.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 110.988 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -75.26 -37.65 60.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 111.028 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 71.5 t -57.64 -32.51 42.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 109.277 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.17 -18.26 80.11 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.488 1.117 . . . . 0.0 110.969 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -76.43 -21.24 56.2 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.502 0.766 . . . . 0.0 109.34 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 50.0 mtp . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 111.045 179.984 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.9 -13.87 60.97 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.117 . . . . 0.0 110.988 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 1.5 t60 -72.54 -14.17 61.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 0.0 109.607 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -65.26 -30.96 71.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 109.334 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . 0.488 ' CD1' ' O ' ' A' ' 5' ' ' PHE . 0.4 OUTLIER -75.18 -24.42 57.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 111.042 179.958 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 6.5 m-85 -75.54 -30.63 59.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 111.014 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 70.7 t -67.59 -29.21 44.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 0.0 109.281 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.12 -16.4 80.61 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.462 1.101 . . . . 0.0 111.0 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 52.7 tp -82.6 -23.13 34.53 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.518 0.775 . . . . 0.0 109.301 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 111.012 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 1.2 tpt -74.23 -15.01 61.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 110.997 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 1.4 t-80 -72.9 -19.55 61.25 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.46 1.1 . . . . 0.0 109.626 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -65.3 -31.01 71.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.271 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . 0.424 ' CD1' ' O ' ' A' ' 5' ' ' PHE . 0.6 OUTLIER -75.23 -24.36 57.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.466 1.104 . . . . 0.0 110.964 -179.978 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 5.6 m-85 -75.52 -30.85 59.93 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.562 1.163 . . . . 0.0 111.018 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 75.8 t -67.48 -29.06 44.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.102 . . . . 0.0 109.314 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.12 -16.51 80.55 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.482 1.114 . . . . 0.0 110.967 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -84.68 -22.83 29.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 0.761 . . . . 0.0 109.284 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.467 1.105 . . . . 0.0 110.997 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.333 -0.617 . . . . 0.0 109.333 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 3.3 ttm -74.94 -17.6 60.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 110.943 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -67.69 -20.6 65.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.612 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 0.458 ' O ' ' CG1' ' A' ' 7' ' ' VAL . 0.2 OUTLIER -65.28 -30.98 71.89 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.531 1.144 . . . . 0.0 109.314 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -75.23 -24.36 57.7 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 111.006 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 5.6 m-85 -75.55 -33.93 60.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 110.974 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.458 ' CG1' ' O ' ' A' ' 4' ' ' ASP . 9.8 p -65.8 -25.29 35.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 109.262 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . 0.411 ' N ' HG11 ' A' ' 7' ' ' VAL . . . -75.13 -17.72 80.2 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.498 1.124 . . . . 0.0 111.017 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -85.04 -22.9 28.83 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 0.759 . . . . 0.0 109.266 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.542 1.151 . . . . 0.0 110.999 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 2.1 tpt -72.12 -15.49 61.99 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.561 1.163 . . . . 0.0 110.992 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -70.81 -23.02 62.29 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 109.599 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -65.18 -31.03 72.01 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.551 1.157 . . . . 0.0 109.313 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -75.06 -24.35 58.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 111.002 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 10.2 m-85 -75.39 -32.22 60.71 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.514 1.134 . . . . 0.0 111.03 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 69.4 t -65.36 -30.05 49.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.15 -16.81 80.39 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.496 1.123 . . . . 0.0 111.017 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 11.3 tp -80.68 -22.68 40.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 0.735 . . . . 0.0 109.297 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.44 1.087 . . . . 0.0 111.006 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.332 -0.618 . . . . 0.0 109.332 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -54.95 -23.48 19.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.426 1.079 . . . . 0.0 110.991 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' HIS . . . . . 0.453 ' HA ' ' CD1' ' A' ' 6' ' ' PHE . 0.5 OUTLIER -61.13 -14.95 28.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 109.617 179.973 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -65.2 -31.12 72.14 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 109.273 -179.937 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -75.16 -24.21 57.87 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 110.993 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.453 ' CD1' ' HA ' ' A' ' 3' ' ' HIS . 34.5 m-85 -75.53 -30.77 59.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 110.999 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 77.3 t -67.72 -29.0 43.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.492 1.12 . . . . 0.0 109.339 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.2 -16.46 80.58 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.53 1.144 . . . . 0.0 110.993 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.1 tt -84.1 -20.33 32.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.545 0.791 . . . . 0.0 109.31 179.945 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 111.025 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.85 -23.49 44.49 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.547 1.154 . . . . 0.0 111.009 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' HIS . . . . . 0.45 ' HA ' ' CD1' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -60.4 -15.54 27.19 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 109.572 -179.976 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 13.0 m-20 -65.23 -31.22 72.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.278 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -75.06 -24.28 58.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 111.016 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.45 ' CD1' ' HA ' ' A' ' 3' ' ' HIS . 34.7 m-85 -75.5 -30.71 59.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 110.967 -179.951 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 76.5 t -67.81 -29.08 43.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 109.302 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.12 -16.68 80.46 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.542 1.151 . . . . 0.0 111.011 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 15.0 tp -84.01 -22.54 31.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 0.778 . . . . 0.0 109.298 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 110.984 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -58.06 -23.46 54.62 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.495 1.122 . . . . 0.0 110.985 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -60.07 -16.07 28.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.582 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 0.448 ' O ' ' CG2' ' A' ' 7' ' ' VAL . 1.8 m-20 -65.28 -31.59 72.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.543 1.152 . . . . 0.0 109.304 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -75.15 -24.27 57.92 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.452 1.095 . . . . 0.0 110.994 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 12.4 m-85 -75.58 -33.96 60.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.106 . . . . 0.0 110.992 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.448 ' CG2' ' O ' ' A' ' 4' ' ' ASP . 11.9 m -65.79 -25.34 36.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . 0.421 ' N ' HG23 ' A' ' 7' ' ' VAL . . . -75.14 -17.7 80.2 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.47 1.106 . . . . 0.0 111.008 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 3.2 tp -85.01 -22.85 28.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 0.756 . . . . 0.0 109.293 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 110.984 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -69.33 -21.66 63.82 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 1.145 . . . . 0.0 110.983 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 26.7 p80 -66.7 -28.79 68.72 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 109.596 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -65.09 -30.91 71.89 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.524 1.14 . . . . 0.0 109.266 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.1 -23.98 58.04 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.557 1.161 . . . . 0.0 111.05 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -75.39 -33.1 60.98 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 111.008 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 70.0 t -64.4 -30.35 49.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 109.328 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.21 -16.75 80.43 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.471 1.107 . . . . 0.0 110.984 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -80.96 -21.77 40.11 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.533 0.784 . . . . 0.0 109.31 179.951 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 111.016 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.333 -0.618 . . . . 0.0 109.333 . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -71.93 -23.71 61.5 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.463 1.102 . . . . 0.0 110.993 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 9.1 p-80 -65.86 -28.82 69.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.568 -180.0 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -65.28 -31.27 72.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.315 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -75.15 -24.47 57.94 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 111.01 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 5.7 m-85 -75.56 -31.57 60.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.105 . . . . 0.0 111.004 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 91.0 t -66.2 -29.54 47.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 109.273 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.12 -16.23 80.7 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.461 1.101 . . . . 0.0 110.986 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -82.32 -22.99 35.37 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.447 0.734 . . . . 0.0 109.261 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.527 0 O-C-N 124.548 1.155 . . . . 0.0 110.984 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 6.3 ptp -71.99 -23.77 61.47 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 0.0 110.954 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 3.6 p-80 -65.15 -28.82 69.68 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 109.572 -179.929 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -65.21 -31.63 72.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 109.337 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -75.11 -24.09 58.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 110.978 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 8.9 m-85 -75.42 -32.64 60.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 110.971 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 55.0 t -65.16 -30.05 49.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.115 . . . . 0.0 109.297 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.15 -16.76 80.42 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.471 1.107 . . . . 0.0 110.985 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -82.25 -21.58 36.22 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.458 0.74 . . . . 0.0 109.346 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.457 1.098 . . . . 0.0 111.022 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.322 -0.622 . . . . 0.0 109.322 . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' MET . . . . . 0.56 ' HG2' ' CE2' ' A' ' 5' ' ' PHE . 1.5 ttt -55.02 -19.58 7.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.159 . . . . 0.0 110.99 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' HIS . . . . . 0.412 ' HA ' ' CD1' ' A' ' 6' ' ' PHE . 0.6 OUTLIER -75.07 -3.15 30.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.48 1.113 . . . . 0.0 109.648 179.982 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 0.457 ' O ' ' CG1' ' A' ' 7' ' ' VAL . 0.9 OUTLIER -64.6 -30.72 71.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.454 1.096 . . . . 0.0 109.291 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . 0.625 ' CD1' ' N ' ' A' ' 5' ' ' PHE . 0.2 OUTLIER -75.61 -24.97 56.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.532 1.145 . . . . 0.0 110.994 179.983 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.412 ' CD1' ' HA ' ' A' ' 3' ' ' HIS . 30.0 m-85 -75.34 -33.45 61.11 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.115 . . . . 0.0 111.017 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.457 ' CG1' ' O ' ' A' ' 4' ' ' ASP . 10.0 p -66.0 -25.33 35.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 109.267 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . 0.426 ' N ' HG11 ' A' ' 7' ' ' VAL . . . -75.09 -17.86 80.2 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.512 1.133 . . . . 0.0 110.976 -179.936 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -84.89 -22.91 29.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 0.749 . . . . 0.0 109.356 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 9.4 ttt . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 111.003 -179.991 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' MET . . . . . 0.569 ' HA ' ' CZ ' ' A' ' 5' ' ' PHE . 2.0 ptt? -54.87 -23.69 19.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.497 1.123 . . . . 0.0 110.966 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' HIS . . . . . 0.43 ' HA ' ' CD1' ' A' ' 6' ' ' PHE . 0.2 OUTLIER -69.1 -8.36 44.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 109.552 -179.942 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -64.2 -30.97 72.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 109.302 179.954 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . 0.569 ' CZ ' ' HA ' ' A' ' 2' ' ' MET . 0.3 OUTLIER -75.61 -24.91 56.57 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 110.996 -179.966 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.43 ' CD1' ' HA ' ' A' ' 3' ' ' HIS . 31.5 m-85 -75.32 -30.48 60.32 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 111.02 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 90.6 t -67.75 -28.81 42.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.123 . . . . 0.0 109.307 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.17 -16.54 80.54 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.549 1.156 . . . . 0.0 110.945 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -83.02 -22.1 33.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 0.761 . . . . 0.0 109.301 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.9 mtt . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.115 . . . . 0.0 111.012 -179.998 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -75.1 -13.6 60.5 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.515 1.134 . . . . 0.0 110.972 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 7.8 p80 -75.35 -27.63 59.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.609 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 49.7 p-10 -55.16 -19.64 8.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 109.311 179.96 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 2.4 p90 -54.74 -17.2 3.18 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 110.964 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.61 ' CG ' ' N ' ' A' ' 7' ' ' VAL . 0.8 OUTLIER -75.45 -45.18 40.23 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.477 1.111 . . . . 0.0 111.037 179.971 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.61 ' N ' ' CG ' ' A' ' 6' ' ' PHE . 0.6 OUTLIER -55.13 -39.16 49.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 109.311 179.964 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.5 -19.4 79.35 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.556 1.16 . . . . 0.0 110.989 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 3.4 tp -70.55 -20.4 62.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 0.769 . . . . 0.0 109.319 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 26.5 mtt . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.092 . . . . 0.0 111.051 179.961 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' MET . . . . . 0.584 ' HA ' ' CE2' ' A' ' 5' ' ' PHE . 0.0 OUTLIER -75.15 -22.76 57.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 110.995 179.97 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -56.73 -24.85 52.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 0.0 109.633 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 8.8 m-20 -54.6 -36.01 63.99 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.51 1.132 . . . . 0.0 109.309 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . 0.605 ' CD1' ' N ' ' A' ' 5' ' ' PHE . 0.3 OUTLIER -75.55 -25.19 56.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 111.024 179.992 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -75.77 -32.59 59.99 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 110.989 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 52.9 t -63.5 -30.68 50.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 0.0 109.312 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.15 -16.75 80.43 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.513 1.133 . . . . 0.0 110.957 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -81.46 -20.52 40.07 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 0.787 . . . . 0.0 109.28 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.7 mmm . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.127 . . . . 0.0 111.017 -179.984 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.405 ' O ' ' CG ' ' A' ' 4' ' ' ASP . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' MET . . . . . 0.602 ' O ' ' CD1' ' A' ' 5' ' ' PHE . 1.5 ttt -75.06 -17.66 60.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 0.0 110.983 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 2.3 p-80 -67.08 -27.9 67.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 109.567 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 0.405 ' CG ' ' O ' ' A' ' 1' ' ' ASP . 28.4 p30 -63.42 -15.05 56.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.44 1.088 . . . . 0.0 109.328 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . 0.602 ' CD1' ' O ' ' A' ' 2' ' ' MET . 0.1 OUTLIER -67.5 -7.29 24.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.531 1.144 . . . . 0.0 111.011 179.975 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.474 ' N ' ' CD1' ' A' ' 5' ' ' PHE . 0.9 OUTLIER -75.52 -51.14 13.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 0.0 111.002 -179.964 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 2.2 m -58.57 -43.39 87.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.112 . . . . 0.0 109.293 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.15 -19.03 78.96 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.503 1.127 . . . . 0.0 110.988 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 7.5 tp -70.78 -17.39 62.78 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 0.754 . . . . 0.0 109.298 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 3.2 mtt . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 0.0 111.033 179.973 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 2' ' ' MET . . . . . 0.594 ' O ' ' CD1' ' A' ' 5' ' ' PHE . 3.1 ttt -62.28 -21.97 65.64 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.454 1.096 . . . . 0.0 111.015 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 15.6 t60 -75.06 -23.45 58.07 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 0.0 109.627 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -65.09 -22.66 66.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.11 . . . . 0.0 109.312 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 5' ' ' PHE . . . . . 0.594 ' CD1' ' O ' ' A' ' 2' ' ' MET . 0.6 OUTLIER -54.98 -23.55 19.79 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.511 1.132 . . . . 0.0 110.966 -179.979 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.521 ' N ' ' CD1' ' A' ' 5' ' ' PHE . 0.1 OUTLIER -75.39 -38.71 59.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.094 . . . . 0.0 111.045 179.958 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 51.6 t -57.64 -32.4 42.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.142 . . . . 0.0 109.327 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.16 -18.2 80.12 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.515 1.134 . . . . 0.0 111.019 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 3.2 tt -75.4 -23.07 57.01 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.469 0.747 . . . . 0.0 109.309 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 110.977 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -72.84 -16.64 61.6 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.557 1.161 . . . . 0.0 110.999 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -62.57 -13.8 35.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 109.567 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 6.3 m-20 -58.71 -18.21 29.39 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.473 1.108 . . . . 0.0 109.307 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 5' ' ' PHE . . . . . 0.595 ' CD1' ' C ' ' A' ' 5' ' ' PHE . 0.9 OUTLIER -55.01 -25.5 30.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 110.953 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.542 ' CE2' ' CZ ' ' A' ' 5' ' ' PHE . 0.6 OUTLIER -75.35 -33.81 61.13 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.539 1.149 . . . . 0.0 111.002 -179.995 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 66.6 t -63.71 -29.33 47.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.124 . . . . 0.0 109.274 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.11 -17.33 80.25 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.53 1.144 . . . . 0.0 110.973 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -81.55 -23.03 37.47 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 0.769 . . . . 0.0 109.319 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 24.1 mtt . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.529 1.143 . . . . 0.0 110.943 -179.971 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.331 -0.618 . . . . 0.0 109.331 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -55.04 -23.52 20.32 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.485 1.116 . . . . 0.0 110.992 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -64.37 -12.42 42.44 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.542 1.151 . . . . 0.0 109.579 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 25.5 m-20 -54.96 -21.6 12.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.12 . . . . 0.0 109.33 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 5' ' ' PHE . . . . . 0.58 ' CD1' ' C ' ' A' ' 5' ' ' PHE . 0.9 OUTLIER -54.95 -26.93 39.73 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.541 1.15 . . . . 0.0 110.993 179.988 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.414 ' N ' ' CD1' ' A' ' 5' ' ' PHE . 0.2 OUTLIER -75.42 -35.56 60.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.143 . . . . 0.0 111.038 179.971 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 82.2 t -57.85 -31.78 41.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.447 1.092 . . . . 0.0 109.245 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.13 -18.07 80.16 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.497 1.123 . . . . 0.0 110.999 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.586 HD23 ' O ' ' A' ' 9' ' ' LEU . 9.0 tt -77.11 -22.45 52.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 0.768 . . . . 0.0 109.305 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.477 1.11 . . . . 0.0 111.007 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -58.14 -23.58 55.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 111.054 179.941 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -65.58 -11.45 44.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 109.572 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 3.1 m-20 -64.97 -21.72 66.89 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.128 . . . . 0.0 109.285 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 3.0 p90 -54.93 -26.95 39.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.443 1.089 . . . . 0.0 111.056 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.45 -35.57 60.89 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.546 1.154 . . . . 0.0 110.987 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 66.2 t -57.85 -31.72 41.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 109.295 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.16 -18.1 80.14 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.482 1.114 . . . . 0.0 111.024 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.55 HD23 ' C ' ' A' ' 9' ' ' LEU . 1.2 tt -83.25 -17.14 43.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.558 0.799 . . . . 0.0 109.261 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 14.9 mtp . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.428 1.08 . . . . 0.0 111.013 179.955 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -73.21 -14.89 61.43 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.495 1.122 . . . . 0.0 110.968 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -66.55 -10.5 45.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 109.607 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -65.12 -16.93 64.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.135 . . . . 0.0 109.257 -179.944 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 2.4 p90 -55.01 -25.32 29.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 110.988 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -75.26 -37.65 60.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 111.028 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 71.5 t -57.64 -32.51 42.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 109.277 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.17 -18.26 80.11 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.488 1.117 . . . . 0.0 110.969 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -76.43 -21.24 56.2 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.502 0.766 . . . . 0.0 109.34 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 50.0 mtp . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 111.045 179.984 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.9 -13.87 60.97 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.117 . . . . 0.0 110.988 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 1.5 t60 -72.54 -14.17 61.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 0.0 109.607 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -65.26 -30.96 71.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 109.334 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 5' ' ' PHE . . . . . 0.488 ' CD1' ' O ' ' A' ' 5' ' ' PHE . 0.4 OUTLIER -75.18 -24.42 57.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 111.042 179.958 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 6.5 m-85 -75.54 -30.63 59.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 111.014 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 70.7 t -67.59 -29.21 44.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 0.0 109.281 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.12 -16.4 80.61 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.462 1.101 . . . . 0.0 111.0 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 52.7 tp -82.6 -23.13 34.53 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.518 0.775 . . . . 0.0 109.301 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 111.012 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 1.2 tpt -74.23 -15.01 61.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 110.997 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 1.4 t-80 -72.9 -19.55 61.25 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.46 1.1 . . . . 0.0 109.626 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -65.3 -31.01 71.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.271 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 5' ' ' PHE . . . . . 0.424 ' CD1' ' O ' ' A' ' 5' ' ' PHE . 0.6 OUTLIER -75.23 -24.36 57.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.466 1.104 . . . . 0.0 110.964 -179.978 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 5.6 m-85 -75.52 -30.85 59.93 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.562 1.163 . . . . 0.0 111.018 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 75.8 t -67.48 -29.06 44.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.102 . . . . 0.0 109.314 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.12 -16.51 80.55 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.482 1.114 . . . . 0.0 110.967 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.425 HD22 ' HA ' ' A' ' 9' ' ' LEU . 0.2 OUTLIER -84.68 -22.83 29.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 0.761 . . . . 0.0 109.284 179.965 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.467 1.105 . . . . 0.0 110.997 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.333 -0.617 . . . . 0.0 109.333 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 3.3 ttm -74.94 -17.6 60.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 110.943 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -67.69 -20.6 65.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.612 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 4' ' ' ASP . . . . . 0.926 ' O ' HG12 ' A' ' 7' ' ' VAL . 0.2 OUTLIER -65.28 -30.98 71.89 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.531 1.144 . . . . 0.0 109.314 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -75.23 -24.36 57.7 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 111.006 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 5.6 m-85 -75.55 -33.93 60.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 110.974 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.926 HG12 ' O ' ' A' ' 4' ' ' ASP . 9.8 p -65.8 -25.29 35.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 109.262 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.13 -17.72 80.2 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.498 1.124 . . . . 0.0 111.017 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -85.04 -22.9 28.83 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 0.759 . . . . 0.0 109.266 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.542 1.151 . . . . 0.0 110.999 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 2.1 tpt -72.12 -15.49 61.99 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.561 1.163 . . . . 0.0 110.992 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -70.81 -23.02 62.29 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 109.599 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -65.18 -31.03 72.01 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.551 1.157 . . . . 0.0 109.313 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -75.06 -24.35 58.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 111.002 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 10.2 m-85 -75.39 -32.22 60.71 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.514 1.134 . . . . 0.0 111.03 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 69.4 t -65.36 -30.05 49.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.15 -16.81 80.39 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.496 1.123 . . . . 0.0 111.017 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 11.3 tp -80.68 -22.68 40.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 0.735 . . . . 0.0 109.297 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.44 1.087 . . . . 0.0 111.006 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.332 -0.618 . . . . 0.0 109.332 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -54.95 -23.48 19.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.426 1.079 . . . . 0.0 110.991 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 3' ' ' HIS . . . . . 0.449 ' HA ' ' CD1' ' A' ' 6' ' ' PHE . 0.5 OUTLIER -61.13 -14.95 28.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 109.617 179.973 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -65.2 -31.12 72.14 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 109.273 -179.937 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -75.16 -24.21 57.87 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 110.993 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.449 ' CD1' ' HA ' ' A' ' 3' ' ' HIS . 34.5 m-85 -75.53 -30.77 59.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 110.999 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 77.3 t -67.72 -29.0 43.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.492 1.12 . . . . 0.0 109.339 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.2 -16.46 80.58 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.53 1.144 . . . . 0.0 110.993 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.1 tt -84.1 -20.33 32.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.545 0.791 . . . . 0.0 109.31 179.945 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 111.025 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.85 -23.49 44.49 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.547 1.154 . . . . 0.0 111.009 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 3' ' ' HIS . . . . . 0.437 ' HA ' ' CD1' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -60.4 -15.54 27.19 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 109.572 -179.976 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 13.0 m-20 -65.23 -31.22 72.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.278 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -75.06 -24.28 58.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 111.016 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.437 ' CD1' ' HA ' ' A' ' 3' ' ' HIS . 34.7 m-85 -75.5 -30.71 59.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 110.967 -179.951 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 76.5 t -67.81 -29.08 43.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 109.302 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.12 -16.68 80.46 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.542 1.151 . . . . 0.0 111.011 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 15.0 tp -84.01 -22.54 31.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 0.778 . . . . 0.0 109.298 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 110.984 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -58.06 -23.46 54.62 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.495 1.122 . . . . 0.0 110.985 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 3' ' ' HIS . . . . . 0.466 ' O ' HG13 ' A' ' 7' ' ' VAL . 0.1 OUTLIER -60.07 -16.07 28.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.582 -179.978 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 4' ' ' ASP . . . . . 0.92 ' O ' HG22 ' A' ' 7' ' ' VAL . 1.8 m-20 -65.28 -31.59 72.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.543 1.152 . . . . 0.0 109.304 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -75.15 -24.27 57.92 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.452 1.095 . . . . 0.0 110.994 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 12.4 m-85 -75.58 -33.96 60.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.106 . . . . 0.0 110.992 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.92 HG22 ' O ' ' A' ' 4' ' ' ASP . 11.9 m -65.79 -25.34 36.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.14 -17.7 80.2 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.47 1.106 . . . . 0.0 111.008 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 3.2 tp -85.01 -22.85 28.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 0.756 . . . . 0.0 109.293 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 110.984 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -69.33 -21.66 63.82 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 1.145 . . . . 0.0 110.983 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 26.7 p80 -66.7 -28.79 68.72 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 109.596 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -65.09 -30.91 71.89 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.524 1.14 . . . . 0.0 109.266 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.1 -23.98 58.04 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.557 1.161 . . . . 0.0 111.05 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -75.39 -33.1 60.98 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 111.008 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 70.0 t -64.4 -30.35 49.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 109.328 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.21 -16.75 80.43 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.471 1.107 . . . . 0.0 110.984 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -80.96 -21.77 40.11 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.533 0.784 . . . . 0.0 109.31 179.951 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 111.016 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.333 -0.618 . . . . 0.0 109.333 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -71.93 -23.71 61.5 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.463 1.102 . . . . 0.0 110.993 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 9.1 p-80 -65.86 -28.82 69.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.568 -180.0 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -65.28 -31.27 72.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.315 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -75.15 -24.47 57.94 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 111.01 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 5.7 m-85 -75.56 -31.57 60.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.105 . . . . 0.0 111.004 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 91.0 t -66.2 -29.54 47.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 109.273 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.12 -16.23 80.7 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.461 1.101 . . . . 0.0 110.986 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -82.32 -22.99 35.37 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.447 0.734 . . . . 0.0 109.261 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.527 0 O-C-N 124.548 1.155 . . . . 0.0 110.984 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 6.3 ptp -71.99 -23.77 61.47 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 0.0 110.954 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 9.1 p80 -65.15 -28.82 69.68 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 109.572 -179.929 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -65.21 -31.63 72.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 109.337 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -75.11 -24.09 58.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 110.978 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 8.9 m-85 -75.42 -32.64 60.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 110.971 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 55.0 t -65.16 -30.05 49.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.115 . . . . 0.0 109.297 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.15 -16.76 80.42 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.471 1.107 . . . . 0.0 110.985 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -82.25 -21.58 36.22 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.458 0.74 . . . . 0.0 109.346 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.457 1.098 . . . . 0.0 111.022 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.322 -0.622 . . . . 0.0 109.322 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 2' ' ' MET . . . . . 0.559 ' HG2' ' CE2' ' A' ' 5' ' ' PHE . 1.5 ttt -55.02 -19.58 7.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.159 . . . . 0.0 110.99 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 3' ' ' HIS . . . . . 0.415 ' HA ' ' CD1' ' A' ' 6' ' ' PHE . 0.6 OUTLIER -75.07 -3.15 30.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.48 1.113 . . . . 0.0 109.648 179.982 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 4' ' ' ASP . . . . . 0.935 ' O ' HG12 ' A' ' 7' ' ' VAL . 0.9 OUTLIER -64.6 -30.72 71.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.454 1.096 . . . . 0.0 109.291 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 5' ' ' PHE . . . . . 0.625 ' CD1' ' N ' ' A' ' 5' ' ' PHE . 0.2 OUTLIER -75.61 -24.97 56.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.532 1.145 . . . . 0.0 110.994 179.983 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.415 ' CD1' ' HA ' ' A' ' 3' ' ' HIS . 30.0 m-85 -75.34 -33.45 61.11 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.115 . . . . 0.0 111.017 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.935 HG12 ' O ' ' A' ' 4' ' ' ASP . 10.0 p -66.0 -25.33 35.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 109.267 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.09 -17.86 80.2 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.512 1.133 . . . . 0.0 110.976 -179.936 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -84.89 -22.91 29.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 0.749 . . . . 0.0 109.356 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 9.4 ttt . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 111.003 -179.991 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 2' ' ' MET . . . . . 0.578 ' HA ' ' CZ ' ' A' ' 5' ' ' PHE . 2.0 ptt? -54.87 -23.69 19.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.497 1.123 . . . . 0.0 110.966 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 3' ' ' HIS . . . . . 0.432 ' HA ' ' CD1' ' A' ' 6' ' ' PHE . 0.2 OUTLIER -69.1 -8.36 44.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 109.552 -179.942 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -64.2 -30.97 72.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 109.302 179.954 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 5' ' ' PHE . . . . . 0.578 ' CZ ' ' HA ' ' A' ' 2' ' ' MET . 0.3 OUTLIER -75.61 -24.91 56.57 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 110.996 -179.966 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.432 ' CD1' ' HA ' ' A' ' 3' ' ' HIS . 31.5 m-85 -75.32 -30.48 60.32 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 111.02 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 90.6 t -67.75 -28.81 42.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.123 . . . . 0.0 109.307 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.17 -16.54 80.54 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.549 1.156 . . . . 0.0 110.945 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -83.02 -22.1 33.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 0.761 . . . . 0.0 109.301 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.9 mtt . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.115 . . . . 0.0 111.012 -179.998 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -75.1 -13.6 60.5 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.515 1.134 . . . . 0.0 110.972 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 7.8 p80 -75.35 -27.63 59.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.609 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 4' ' ' ASP . . . . . 0.508 ' O ' HG12 ' A' ' 7' ' ' VAL . 49.7 p-10 -55.16 -19.64 8.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 109.311 179.96 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 2.4 p90 -54.74 -17.2 3.18 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 110.964 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.61 ' CG ' ' N ' ' A' ' 7' ' ' VAL . 0.8 OUTLIER -75.45 -45.18 40.23 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.477 1.111 . . . . 0.0 111.037 179.971 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.61 ' N ' ' CG ' ' A' ' 6' ' ' PHE . 0.6 OUTLIER -55.13 -39.16 49.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 109.311 179.964 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.5 -19.4 79.35 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.556 1.16 . . . . 0.0 110.989 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 3.4 tp -70.55 -20.4 62.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 0.769 . . . . 0.0 109.319 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 26.5 mtt . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.092 . . . . 0.0 111.051 179.961 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 2' ' ' MET . . . . . 0.615 ' HA ' ' CE2' ' A' ' 5' ' ' PHE . 0.0 OUTLIER -75.15 -22.76 57.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 110.995 179.97 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -56.73 -24.85 52.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 0.0 109.633 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 8.8 m-20 -54.6 -36.01 63.99 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.51 1.132 . . . . 0.0 109.309 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 5' ' ' PHE . . . . . 0.615 ' CE2' ' HA ' ' A' ' 2' ' ' MET . 0.3 OUTLIER -75.55 -25.19 56.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 111.024 179.992 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -75.77 -32.59 59.99 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 110.989 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 52.9 t -63.5 -30.68 50.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 0.0 109.312 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.15 -16.75 80.43 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.513 1.133 . . . . 0.0 110.957 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -81.46 -20.52 40.07 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 0.787 . . . . 0.0 109.28 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.7 mmm . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.127 . . . . 0.0 111.017 -179.984 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 1' ' ' ASP . . . . . 0.405 ' O ' ' CG ' ' A' ' 4' ' ' ASP . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 2' ' ' MET . . . . . 0.602 ' O ' ' CD1' ' A' ' 5' ' ' PHE . 1.5 ttt -75.06 -17.66 60.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 0.0 110.983 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 4.2 p80 -67.08 -27.9 67.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 109.567 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 4' ' ' ASP . . . . . 0.405 ' CG ' ' O ' ' A' ' 1' ' ' ASP . 28.4 p30 -63.42 -15.05 56.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.44 1.088 . . . . 0.0 109.328 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 5' ' ' PHE . . . . . 0.602 ' CD1' ' O ' ' A' ' 2' ' ' MET . 0.1 OUTLIER -67.5 -7.29 24.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.531 1.144 . . . . 0.0 111.011 179.975 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.474 ' N ' ' CD1' ' A' ' 5' ' ' PHE . 0.9 OUTLIER -75.52 -51.14 13.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 0.0 111.002 -179.964 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.403 HG22 ' O ' ' A' ' 4' ' ' ASP . 2.2 m -58.57 -43.39 87.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.112 . . . . 0.0 109.293 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.15 -19.03 78.96 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.503 1.127 . . . . 0.0 110.988 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 7.5 tp -70.78 -17.39 62.78 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 0.754 . . . . 0.0 109.298 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 3.2 mtt . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 0.0 111.033 179.973 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' MET . . . . . 0.594 ' O ' ' CD1' ' A' ' 5' ' ' PHE . 3.1 ttt -62.28 -21.97 65.64 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.454 1.096 . . . . 0.0 111.015 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 15.6 t60 -75.06 -23.45 58.07 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 0.0 109.627 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -65.09 -22.66 66.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.11 . . . . 0.0 109.312 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' PHE . . . . . 0.594 ' CD1' ' O ' ' A' ' 2' ' ' MET . 0.6 OUTLIER -54.98 -23.55 19.79 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.511 1.132 . . . . 0.0 110.966 -179.979 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.521 ' N ' ' CD1' ' A' ' 5' ' ' PHE . 0.1 OUTLIER -75.39 -38.71 59.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.094 . . . . 0.0 111.045 179.958 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 51.6 t -57.64 -32.4 42.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.142 . . . . 0.0 109.327 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.16 -18.2 80.12 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.515 1.134 . . . . 0.0 111.019 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 3.2 tt -75.4 -23.07 57.01 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.469 0.747 . . . . 0.0 109.309 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 110.977 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -72.84 -16.64 61.6 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.557 1.161 . . . . 0.0 110.999 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -62.57 -13.8 35.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 109.567 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 6.3 m-20 -58.71 -18.21 29.39 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.473 1.108 . . . . 0.0 109.307 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' PHE . . . . . 0.595 ' CD1' ' C ' ' A' ' 5' ' ' PHE . 0.9 OUTLIER -55.01 -25.5 30.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 110.953 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.542 ' CE2' ' CZ ' ' A' ' 5' ' ' PHE . 0.6 OUTLIER -75.35 -33.81 61.13 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.539 1.149 . . . . 0.0 111.002 -179.995 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 66.6 t -63.71 -29.33 47.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.124 . . . . 0.0 109.274 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.11 -17.33 80.25 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.53 1.144 . . . . 0.0 110.973 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -81.55 -23.03 37.47 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 0.769 . . . . 0.0 109.319 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 24.1 mtt . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.529 1.143 . . . . 0.0 110.943 -179.971 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.331 -0.618 . . . . 0.0 109.331 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -55.04 -23.52 20.32 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.485 1.116 . . . . 0.0 110.992 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -64.37 -12.42 42.44 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.542 1.151 . . . . 0.0 109.579 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 25.5 m-20 -54.96 -21.6 12.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.12 . . . . 0.0 109.33 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' PHE . . . . . 0.58 ' CD1' ' C ' ' A' ' 5' ' ' PHE . 0.9 OUTLIER -54.95 -26.93 39.73 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.541 1.15 . . . . 0.0 110.993 179.988 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.414 ' N ' ' CD1' ' A' ' 5' ' ' PHE . 0.2 OUTLIER -75.42 -35.56 60.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.143 . . . . 0.0 111.038 179.971 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 82.2 t -57.85 -31.78 41.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.447 1.092 . . . . 0.0 109.245 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.13 -18.07 80.16 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.497 1.123 . . . . 0.0 110.999 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.586 HD23 ' O ' ' A' ' 9' ' ' LEU . 9.0 tt -77.11 -22.45 52.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 0.768 . . . . 0.0 109.305 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.477 1.11 . . . . 0.0 111.007 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -58.14 -23.58 55.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 111.054 179.941 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -65.58 -11.45 44.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 109.572 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 3.1 m-20 -64.97 -21.72 66.89 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.128 . . . . 0.0 109.285 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 3.0 p90 -54.93 -26.95 39.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.443 1.089 . . . . 0.0 111.056 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.45 -35.57 60.89 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.546 1.154 . . . . 0.0 110.987 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 66.2 t -57.85 -31.72 41.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 109.295 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.16 -18.1 80.14 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.482 1.114 . . . . 0.0 111.024 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.55 HD23 ' C ' ' A' ' 9' ' ' LEU . 1.2 tt -83.25 -17.14 43.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.558 0.799 . . . . 0.0 109.261 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 14.9 mtp . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.428 1.08 . . . . 0.0 111.013 179.955 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -73.21 -14.89 61.43 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.495 1.122 . . . . 0.0 110.968 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -66.55 -10.5 45.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 109.607 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -65.12 -16.93 64.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.135 . . . . 0.0 109.257 -179.944 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 2.4 p90 -55.01 -25.32 29.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 110.988 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -75.26 -37.65 60.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 111.028 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 71.5 t -57.64 -32.51 42.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 109.277 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.17 -18.26 80.11 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.488 1.117 . . . . 0.0 110.969 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -76.43 -21.24 56.2 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.502 0.766 . . . . 0.0 109.34 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 50.0 mtp . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 111.045 179.984 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.9 -13.87 60.97 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.117 . . . . 0.0 110.988 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 1.5 t60 -72.54 -14.17 61.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 0.0 109.607 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -65.26 -30.96 71.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 109.334 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' PHE . . . . . 0.488 ' CD1' ' O ' ' A' ' 5' ' ' PHE . 0.4 OUTLIER -75.18 -24.42 57.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 111.042 179.958 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 6.5 m-85 -75.54 -30.63 59.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 111.014 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 70.7 t -67.59 -29.21 44.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 0.0 109.281 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.12 -16.4 80.61 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.462 1.101 . . . . 0.0 111.0 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 52.7 tp -82.6 -23.13 34.53 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.518 0.775 . . . . 0.0 109.301 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 111.012 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 1.2 tpt -74.23 -15.01 61.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 110.997 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 1.4 t-80 -72.9 -19.55 61.25 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.46 1.1 . . . . 0.0 109.626 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -65.3 -31.01 71.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.271 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' PHE . . . . . 0.424 ' CD1' ' O ' ' A' ' 5' ' ' PHE . 0.6 OUTLIER -75.23 -24.36 57.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.466 1.104 . . . . 0.0 110.964 -179.978 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 5.6 m-85 -75.52 -30.85 59.93 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.562 1.163 . . . . 0.0 111.018 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 75.8 t -67.48 -29.06 44.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.102 . . . . 0.0 109.314 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.12 -16.51 80.55 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.482 1.114 . . . . 0.0 110.967 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.425 HD22 ' HA ' ' A' ' 9' ' ' LEU . 0.2 OUTLIER -84.68 -22.83 29.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 0.761 . . . . 0.0 109.284 179.965 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.467 1.105 . . . . 0.0 110.997 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.333 -0.617 . . . . 0.0 109.333 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 3.3 ttm -74.94 -17.6 60.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 110.943 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -67.69 -20.6 65.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.612 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 0.926 ' O ' HG12 ' A' ' 7' ' ' VAL . 0.2 OUTLIER -65.28 -30.98 71.89 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.531 1.144 . . . . 0.0 109.314 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -75.23 -24.36 57.7 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 111.006 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 5.6 m-85 -75.55 -33.93 60.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 110.974 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.926 HG12 ' O ' ' A' ' 4' ' ' ASP . 9.8 p -65.8 -25.29 35.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 109.262 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.13 -17.72 80.2 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.498 1.124 . . . . 0.0 111.017 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -85.04 -22.9 28.83 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 0.759 . . . . 0.0 109.266 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.542 1.151 . . . . 0.0 110.999 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 2.1 tpt -72.12 -15.49 61.99 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.561 1.163 . . . . 0.0 110.992 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -70.81 -23.02 62.29 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 109.599 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -65.18 -31.03 72.01 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.551 1.157 . . . . 0.0 109.313 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -75.06 -24.35 58.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 111.002 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 10.2 m-85 -75.39 -32.22 60.71 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.514 1.134 . . . . 0.0 111.03 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 69.4 t -65.36 -30.05 49.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.15 -16.81 80.39 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.496 1.123 . . . . 0.0 111.017 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 11.3 tp -80.68 -22.68 40.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 0.735 . . . . 0.0 109.297 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.44 1.087 . . . . 0.0 111.006 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.332 -0.618 . . . . 0.0 109.332 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -54.95 -23.48 19.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.426 1.079 . . . . 0.0 110.991 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' HIS . . . . . 0.449 ' HA ' ' CD1' ' A' ' 6' ' ' PHE . 0.5 OUTLIER -61.13 -14.95 28.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 109.617 179.973 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -65.2 -31.12 72.14 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 109.273 -179.937 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -75.16 -24.21 57.87 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 110.993 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.449 ' CD1' ' HA ' ' A' ' 3' ' ' HIS . 34.5 m-85 -75.53 -30.77 59.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 110.999 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 77.3 t -67.72 -29.0 43.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.492 1.12 . . . . 0.0 109.339 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.2 -16.46 80.58 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.53 1.144 . . . . 0.0 110.993 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.1 tt -84.1 -20.33 32.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.545 0.791 . . . . 0.0 109.31 179.945 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 111.025 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.85 -23.49 44.49 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.547 1.154 . . . . 0.0 111.009 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 3' ' ' HIS . . . . . 0.437 ' HA ' ' CD1' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -60.4 -15.54 27.19 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 109.572 -179.976 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 13.0 m-20 -65.23 -31.22 72.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.278 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -75.06 -24.28 58.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 111.016 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.437 ' CD1' ' HA ' ' A' ' 3' ' ' HIS . 34.7 m-85 -75.5 -30.71 59.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 110.967 -179.951 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 76.5 t -67.81 -29.08 43.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 109.302 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.12 -16.68 80.46 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.542 1.151 . . . . 0.0 111.011 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 15.0 tp -84.01 -22.54 31.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 0.778 . . . . 0.0 109.298 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 110.984 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -58.06 -23.46 54.62 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.495 1.122 . . . . 0.0 110.985 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 3' ' ' HIS . . . . . 0.466 ' O ' HG13 ' A' ' 7' ' ' VAL . 0.1 OUTLIER -60.07 -16.07 28.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.582 -179.978 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 0.92 ' O ' HG22 ' A' ' 7' ' ' VAL . 1.8 m-20 -65.28 -31.59 72.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.543 1.152 . . . . 0.0 109.304 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -75.15 -24.27 57.92 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.452 1.095 . . . . 0.0 110.994 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 12.4 m-85 -75.58 -33.96 60.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.106 . . . . 0.0 110.992 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.92 HG22 ' O ' ' A' ' 4' ' ' ASP . 11.9 m -65.79 -25.34 36.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.14 -17.7 80.2 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.47 1.106 . . . . 0.0 111.008 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 3.2 tp -85.01 -22.85 28.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 0.756 . . . . 0.0 109.293 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 110.984 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -69.33 -21.66 63.82 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 1.145 . . . . 0.0 110.983 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 26.7 p80 -66.7 -28.79 68.72 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 109.596 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -65.09 -30.91 71.89 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.524 1.14 . . . . 0.0 109.266 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.1 -23.98 58.04 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.557 1.161 . . . . 0.0 111.05 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -75.39 -33.1 60.98 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 111.008 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 70.0 t -64.4 -30.35 49.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 109.328 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.21 -16.75 80.43 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.471 1.107 . . . . 0.0 110.984 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -80.96 -21.77 40.11 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.533 0.784 . . . . 0.0 109.31 179.951 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 111.016 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.333 -0.618 . . . . 0.0 109.333 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -71.93 -23.71 61.5 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.463 1.102 . . . . 0.0 110.993 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 9.1 p-80 -65.86 -28.82 69.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.568 -180.0 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -65.28 -31.27 72.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.315 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -75.15 -24.47 57.94 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 111.01 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 5.7 m-85 -75.56 -31.57 60.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.105 . . . . 0.0 111.004 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 91.0 t -66.2 -29.54 47.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 109.273 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.12 -16.23 80.7 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.461 1.101 . . . . 0.0 110.986 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -82.32 -22.99 35.37 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.447 0.734 . . . . 0.0 109.261 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.527 0 O-C-N 124.548 1.155 . . . . 0.0 110.984 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 6.3 ptp -71.99 -23.77 61.47 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 0.0 110.954 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 9.1 p80 -65.15 -28.82 69.68 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 109.572 -179.929 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -65.21 -31.63 72.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 109.337 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -75.11 -24.09 58.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 110.978 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 8.9 m-85 -75.42 -32.64 60.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 110.971 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 55.0 t -65.16 -30.05 49.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.115 . . . . 0.0 109.297 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.15 -16.76 80.42 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.471 1.107 . . . . 0.0 110.985 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -82.25 -21.58 36.22 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.458 0.74 . . . . 0.0 109.346 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.457 1.098 . . . . 0.0 111.022 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.322 -0.622 . . . . 0.0 109.322 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 2' ' ' MET . . . . . 0.559 ' HG2' ' CE2' ' A' ' 5' ' ' PHE . 1.5 ttt -55.02 -19.58 7.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.159 . . . . 0.0 110.99 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 3' ' ' HIS . . . . . 0.415 ' HA ' ' CD1' ' A' ' 6' ' ' PHE . 0.6 OUTLIER -75.07 -3.15 30.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.48 1.113 . . . . 0.0 109.648 179.982 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 0.935 ' O ' HG12 ' A' ' 7' ' ' VAL . 0.9 OUTLIER -64.6 -30.72 71.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.454 1.096 . . . . 0.0 109.291 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 5' ' ' PHE . . . . . 0.625 ' CD1' ' N ' ' A' ' 5' ' ' PHE . 0.2 OUTLIER -75.61 -24.97 56.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.532 1.145 . . . . 0.0 110.994 179.983 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.415 ' CD1' ' HA ' ' A' ' 3' ' ' HIS . 30.0 m-85 -75.34 -33.45 61.11 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.115 . . . . 0.0 111.017 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.935 HG12 ' O ' ' A' ' 4' ' ' ASP . 10.0 p -66.0 -25.33 35.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 109.267 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.09 -17.86 80.2 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.512 1.133 . . . . 0.0 110.976 -179.936 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -84.89 -22.91 29.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 0.749 . . . . 0.0 109.356 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 9.4 ttt . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 111.003 -179.991 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 2' ' ' MET . . . . . 0.578 ' HA ' ' CZ ' ' A' ' 5' ' ' PHE . 2.0 ptt? -54.87 -23.69 19.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.497 1.123 . . . . 0.0 110.966 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 3' ' ' HIS . . . . . 0.432 ' HA ' ' CD1' ' A' ' 6' ' ' PHE . 0.2 OUTLIER -69.1 -8.36 44.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 109.552 -179.942 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -64.2 -30.97 72.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 109.302 179.954 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 5' ' ' PHE . . . . . 0.578 ' CZ ' ' HA ' ' A' ' 2' ' ' MET . 0.3 OUTLIER -75.61 -24.91 56.57 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 110.996 -179.966 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.432 ' CD1' ' HA ' ' A' ' 3' ' ' HIS . 31.5 m-85 -75.32 -30.48 60.32 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 111.02 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 90.6 t -67.75 -28.81 42.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.123 . . . . 0.0 109.307 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.17 -16.54 80.54 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.549 1.156 . . . . 0.0 110.945 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -83.02 -22.1 33.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 0.761 . . . . 0.0 109.301 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.9 mtt . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.115 . . . . 0.0 111.012 -179.998 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -75.1 -13.6 60.5 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.515 1.134 . . . . 0.0 110.972 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 7.8 p80 -75.35 -27.63 59.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.609 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 0.508 ' O ' HG12 ' A' ' 7' ' ' VAL . 49.7 p-10 -55.16 -19.64 8.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 109.311 179.96 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 2.4 p90 -54.74 -17.2 3.18 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 110.964 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.61 ' CG ' ' N ' ' A' ' 7' ' ' VAL . 0.8 OUTLIER -75.45 -45.18 40.23 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.477 1.111 . . . . 0.0 111.037 179.971 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.61 ' N ' ' CG ' ' A' ' 6' ' ' PHE . 0.6 OUTLIER -55.13 -39.16 49.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 109.311 179.964 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.5 -19.4 79.35 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.556 1.16 . . . . 0.0 110.989 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 3.4 tp -70.55 -20.4 62.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 0.769 . . . . 0.0 109.319 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 26.5 mtt . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.092 . . . . 0.0 111.051 179.961 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 2' ' ' MET . . . . . 0.615 ' HA ' ' CE2' ' A' ' 5' ' ' PHE . 0.0 OUTLIER -75.15 -22.76 57.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 110.995 179.97 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -56.73 -24.85 52.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 0.0 109.633 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 8.8 m-20 -54.6 -36.01 63.99 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.51 1.132 . . . . 0.0 109.309 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' PHE . . . . . 0.615 ' CE2' ' HA ' ' A' ' 2' ' ' MET . 0.3 OUTLIER -75.55 -25.19 56.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 111.024 179.992 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -75.77 -32.59 59.99 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 110.989 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 52.9 t -63.5 -30.68 50.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 0.0 109.312 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.15 -16.75 80.43 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.513 1.133 . . . . 0.0 110.957 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -81.46 -20.52 40.07 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 0.787 . . . . 0.0 109.28 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.7 mmm . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.127 . . . . 0.0 111.017 -179.984 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.405 ' O ' ' CG ' ' A' ' 4' ' ' ASP . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 2' ' ' MET . . . . . 0.602 ' O ' ' CD1' ' A' ' 5' ' ' PHE . 1.5 ttt -75.06 -17.66 60.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 0.0 110.983 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 4.2 p80 -67.08 -27.9 67.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 109.567 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 0.405 ' CG ' ' O ' ' A' ' 1' ' ' ASP . 28.4 p30 -63.42 -15.05 56.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.44 1.088 . . . . 0.0 109.328 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 5' ' ' PHE . . . . . 0.602 ' CD1' ' O ' ' A' ' 2' ' ' MET . 0.1 OUTLIER -67.5 -7.29 24.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.531 1.144 . . . . 0.0 111.011 179.975 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.474 ' N ' ' CD1' ' A' ' 5' ' ' PHE . 0.9 OUTLIER -75.52 -51.14 13.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 0.0 111.002 -179.964 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.403 HG22 ' O ' ' A' ' 4' ' ' ASP . 2.2 m -58.57 -43.39 87.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.112 . . . . 0.0 109.293 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.15 -19.03 78.96 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.503 1.127 . . . . 0.0 110.988 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 7.5 tp -70.78 -17.39 62.78 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 0.754 . . . . 0.0 109.298 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 3.2 mtt . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 0.0 111.033 179.973 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 2' ' ' MET . . . . . 0.594 ' O ' ' CD1' ' A' ' 5' ' ' PHE . 3.1 ttt -62.28 -21.97 65.64 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.454 1.096 . . . . 0.0 111.015 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 15.6 t60 -75.06 -23.45 58.07 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 0.0 109.627 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -65.09 -22.66 66.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.11 . . . . 0.0 109.312 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . 0.594 ' CD1' ' O ' ' A' ' 2' ' ' MET . 0.6 OUTLIER -54.98 -23.55 19.79 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.511 1.132 . . . . 0.0 110.966 -179.979 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.521 ' N ' ' CD1' ' A' ' 5' ' ' PHE . 0.1 OUTLIER -75.39 -38.71 59.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.094 . . . . 0.0 111.045 179.958 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 51.6 t -57.64 -32.4 42.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.142 . . . . 0.0 109.327 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.16 -18.2 80.12 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.515 1.134 . . . . 0.0 111.019 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 3.2 tt -75.4 -23.07 57.01 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.469 0.747 . . . . 0.0 109.309 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 110.977 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -72.84 -16.64 61.6 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.557 1.161 . . . . 0.0 110.999 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -62.57 -13.8 35.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 109.567 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 6.3 m-20 -58.71 -18.21 29.39 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.473 1.108 . . . . 0.0 109.307 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . 0.595 ' CD1' ' C ' ' A' ' 5' ' ' PHE . 0.9 OUTLIER -55.01 -25.5 30.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 110.953 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.542 ' CE2' ' CZ ' ' A' ' 5' ' ' PHE . 0.6 OUTLIER -75.35 -33.81 61.13 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.539 1.149 . . . . 0.0 111.002 -179.995 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 66.6 t -63.71 -29.33 47.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.124 . . . . 0.0 109.274 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.11 -17.33 80.25 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.53 1.144 . . . . 0.0 110.973 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -81.55 -23.03 37.47 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 0.769 . . . . 0.0 109.319 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 24.1 mtt . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.529 1.143 . . . . 0.0 110.943 -179.971 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.331 -0.618 . . . . 0.0 109.331 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -55.04 -23.52 20.32 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.485 1.116 . . . . 0.0 110.992 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -64.37 -12.42 42.44 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.542 1.151 . . . . 0.0 109.579 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 25.5 m-20 -54.96 -21.6 12.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.12 . . . . 0.0 109.33 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . 0.58 ' CD1' ' C ' ' A' ' 5' ' ' PHE . 0.9 OUTLIER -54.95 -26.93 39.73 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.541 1.15 . . . . 0.0 110.993 179.988 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.414 ' N ' ' CD1' ' A' ' 5' ' ' PHE . 0.2 OUTLIER -75.42 -35.56 60.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.143 . . . . 0.0 111.038 179.971 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 82.2 t -57.85 -31.78 41.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.447 1.092 . . . . 0.0 109.245 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.13 -18.07 80.16 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.497 1.123 . . . . 0.0 110.999 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.586 HD23 ' O ' ' A' ' 9' ' ' LEU . 9.0 tt -77.11 -22.45 52.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 0.768 . . . . 0.0 109.305 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.477 1.11 . . . . 0.0 111.007 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -58.14 -23.58 55.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 111.054 179.941 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -65.58 -11.45 44.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 109.572 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 3.1 m-20 -64.97 -21.72 66.89 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.128 . . . . 0.0 109.285 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 3.0 p90 -54.93 -26.95 39.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.443 1.089 . . . . 0.0 111.056 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.45 -35.57 60.89 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.546 1.154 . . . . 0.0 110.987 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 66.2 t -57.85 -31.72 41.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 109.295 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.16 -18.1 80.14 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.482 1.114 . . . . 0.0 111.024 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.55 HD23 ' C ' ' A' ' 9' ' ' LEU . 1.2 tt -83.25 -17.14 43.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.558 0.799 . . . . 0.0 109.261 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 14.9 mtp . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.428 1.08 . . . . 0.0 111.013 179.955 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -73.21 -14.89 61.43 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.495 1.122 . . . . 0.0 110.968 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -66.55 -10.5 45.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 109.607 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -65.12 -16.93 64.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.135 . . . . 0.0 109.257 -179.944 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 2.4 p90 -55.01 -25.32 29.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 110.988 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -75.26 -37.65 60.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 111.028 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 71.5 t -57.64 -32.51 42.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 109.277 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.17 -18.26 80.11 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.488 1.117 . . . . 0.0 110.969 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -76.43 -21.24 56.2 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.502 0.766 . . . . 0.0 109.34 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 50.0 mtp . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 111.045 179.984 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.9 -13.87 60.97 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.117 . . . . 0.0 110.988 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 1.5 t60 -72.54 -14.17 61.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 0.0 109.607 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -65.26 -30.96 71.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 109.334 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . 0.488 ' CD1' ' O ' ' A' ' 5' ' ' PHE . 0.4 OUTLIER -75.18 -24.42 57.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 111.042 179.958 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 6.5 m-85 -75.54 -30.63 59.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 111.014 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 70.7 t -67.59 -29.21 44.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 0.0 109.281 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.12 -16.4 80.61 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.462 1.101 . . . . 0.0 111.0 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 52.7 tp -82.6 -23.13 34.53 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.518 0.775 . . . . 0.0 109.301 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 111.012 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 1.2 tpt -74.23 -15.01 61.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 110.997 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 1.4 t-80 -72.9 -19.55 61.25 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.46 1.1 . . . . 0.0 109.626 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -65.3 -31.01 71.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.271 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . 0.424 ' CD1' ' O ' ' A' ' 5' ' ' PHE . 0.6 OUTLIER -75.23 -24.36 57.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.466 1.104 . . . . 0.0 110.964 -179.978 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 5.6 m-85 -75.52 -30.85 59.93 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.562 1.163 . . . . 0.0 111.018 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 75.8 t -67.48 -29.06 44.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.102 . . . . 0.0 109.314 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.12 -16.51 80.55 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.482 1.114 . . . . 0.0 110.967 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.425 HD22 ' HA ' ' A' ' 9' ' ' LEU . 0.2 OUTLIER -84.68 -22.83 29.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 0.761 . . . . 0.0 109.284 179.965 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.467 1.105 . . . . 0.0 110.997 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.333 -0.617 . . . . 0.0 109.333 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 3.3 ttm -74.94 -17.6 60.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 110.943 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -67.69 -20.6 65.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.612 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . 0.926 ' O ' HG12 ' A' ' 7' ' ' VAL . 0.2 OUTLIER -65.28 -30.98 71.89 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.531 1.144 . . . . 0.0 109.314 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -75.23 -24.36 57.7 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 111.006 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 5.6 m-85 -75.55 -33.93 60.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 110.974 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.926 HG12 ' O ' ' A' ' 4' ' ' ASP . 9.8 p -65.8 -25.29 35.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 109.262 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.13 -17.72 80.2 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.498 1.124 . . . . 0.0 111.017 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -85.04 -22.9 28.83 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 0.759 . . . . 0.0 109.266 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.542 1.151 . . . . 0.0 110.999 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 2.1 tpt -72.12 -15.49 61.99 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.561 1.163 . . . . 0.0 110.992 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -70.81 -23.02 62.29 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 109.599 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -65.18 -31.03 72.01 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.551 1.157 . . . . 0.0 109.313 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -75.06 -24.35 58.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 111.002 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 10.2 m-85 -75.39 -32.22 60.71 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.514 1.134 . . . . 0.0 111.03 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 69.4 t -65.36 -30.05 49.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.15 -16.81 80.39 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.496 1.123 . . . . 0.0 111.017 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 11.3 tp -80.68 -22.68 40.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 0.735 . . . . 0.0 109.297 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.44 1.087 . . . . 0.0 111.006 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.332 -0.618 . . . . 0.0 109.332 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -54.95 -23.48 19.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.426 1.079 . . . . 0.0 110.991 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' HIS . . . . . 0.449 ' HA ' ' CD1' ' A' ' 6' ' ' PHE . 0.5 OUTLIER -61.13 -14.95 28.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 109.617 179.973 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -65.2 -31.12 72.14 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 109.273 -179.937 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -75.16 -24.21 57.87 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 110.993 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.449 ' CD1' ' HA ' ' A' ' 3' ' ' HIS . 34.5 m-85 -75.53 -30.77 59.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 110.999 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 77.3 t -67.72 -29.0 43.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.492 1.12 . . . . 0.0 109.339 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.2 -16.46 80.58 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.53 1.144 . . . . 0.0 110.993 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.1 tt -84.1 -20.33 32.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.545 0.791 . . . . 0.0 109.31 179.945 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 111.025 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.85 -23.49 44.49 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.547 1.154 . . . . 0.0 111.009 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' HIS . . . . . 0.437 ' HA ' ' CD1' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -60.4 -15.54 27.19 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 109.572 -179.976 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 13.0 m-20 -65.23 -31.22 72.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.278 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -75.06 -24.28 58.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 111.016 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.437 ' CD1' ' HA ' ' A' ' 3' ' ' HIS . 34.7 m-85 -75.5 -30.71 59.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 110.967 -179.951 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 76.5 t -67.81 -29.08 43.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 109.302 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.12 -16.68 80.46 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.542 1.151 . . . . 0.0 111.011 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 15.0 tp -84.01 -22.54 31.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 0.778 . . . . 0.0 109.298 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 110.984 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -58.06 -23.46 54.62 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.495 1.122 . . . . 0.0 110.985 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' HIS . . . . . 0.466 ' O ' HG13 ' A' ' 7' ' ' VAL . 0.3 OUTLIER -60.07 -16.07 28.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.582 -179.978 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . 0.92 ' O ' HG22 ' A' ' 7' ' ' VAL . 1.8 m-20 -65.28 -31.59 72.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.543 1.152 . . . . 0.0 109.304 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -75.15 -24.27 57.92 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.452 1.095 . . . . 0.0 110.994 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 12.4 m-85 -75.58 -33.96 60.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.106 . . . . 0.0 110.992 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.92 HG22 ' O ' ' A' ' 4' ' ' ASP . 11.9 m -65.79 -25.34 36.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.14 -17.7 80.2 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.47 1.106 . . . . 0.0 111.008 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 3.2 tp -85.01 -22.85 28.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 0.756 . . . . 0.0 109.293 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 110.984 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -69.33 -21.66 63.82 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 1.145 . . . . 0.0 110.983 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 26.7 p80 -66.7 -28.79 68.72 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 109.596 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -65.09 -30.91 71.89 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.524 1.14 . . . . 0.0 109.266 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.1 -23.98 58.04 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.557 1.161 . . . . 0.0 111.05 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -75.39 -33.1 60.98 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 111.008 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 70.0 t -64.4 -30.35 49.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 109.328 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.21 -16.75 80.43 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.471 1.107 . . . . 0.0 110.984 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -80.96 -21.77 40.11 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.533 0.784 . . . . 0.0 109.31 179.951 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 111.016 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.333 -0.618 . . . . 0.0 109.333 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -71.93 -23.71 61.5 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.463 1.102 . . . . 0.0 110.993 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 9.1 p-80 -65.86 -28.82 69.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.568 -180.0 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -65.28 -31.27 72.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.315 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -75.15 -24.47 57.94 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 111.01 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 5.7 m-85 -75.56 -31.57 60.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.105 . . . . 0.0 111.004 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 91.0 t -66.2 -29.54 47.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 109.273 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.12 -16.23 80.7 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.461 1.101 . . . . 0.0 110.986 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -82.32 -22.99 35.37 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.447 0.734 . . . . 0.0 109.261 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.527 0 O-C-N 124.548 1.155 . . . . 0.0 110.984 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 6.3 ptp -71.99 -23.77 61.47 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 0.0 110.954 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 3.6 p-80 -65.15 -28.82 69.68 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 109.572 -179.929 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -65.21 -31.63 72.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 109.337 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -75.11 -24.09 58.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 110.978 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 8.9 m-85 -75.42 -32.64 60.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 110.971 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 55.0 t -65.16 -30.05 49.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.115 . . . . 0.0 109.297 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.15 -16.76 80.42 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.471 1.107 . . . . 0.0 110.985 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -82.25 -21.58 36.22 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.458 0.74 . . . . 0.0 109.346 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.457 1.098 . . . . 0.0 111.022 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.322 -0.622 . . . . 0.0 109.322 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 2' ' ' MET . . . . . 0.559 ' HG2' ' CE2' ' A' ' 5' ' ' PHE . 1.5 ttt -55.02 -19.58 7.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.159 . . . . 0.0 110.99 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 3' ' ' HIS . . . . . 0.415 ' HA ' ' CD1' ' A' ' 6' ' ' PHE . 0.6 OUTLIER -75.07 -3.15 30.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.48 1.113 . . . . 0.0 109.648 179.982 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . 0.935 ' O ' HG12 ' A' ' 7' ' ' VAL . 0.9 OUTLIER -64.6 -30.72 71.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.454 1.096 . . . . 0.0 109.291 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . 0.625 ' CD1' ' N ' ' A' ' 5' ' ' PHE . 0.2 OUTLIER -75.61 -24.97 56.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.532 1.145 . . . . 0.0 110.994 179.983 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.415 ' CD1' ' HA ' ' A' ' 3' ' ' HIS . 30.0 m-85 -75.34 -33.45 61.11 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.115 . . . . 0.0 111.017 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.935 HG12 ' O ' ' A' ' 4' ' ' ASP . 10.0 p -66.0 -25.33 35.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 109.267 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.09 -17.86 80.2 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.512 1.133 . . . . 0.0 110.976 -179.936 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -84.89 -22.91 29.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 0.749 . . . . 0.0 109.356 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 9.4 ttt . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 111.003 -179.991 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 2' ' ' MET . . . . . 0.578 ' HA ' ' CZ ' ' A' ' 5' ' ' PHE . 2.0 ptt? -54.87 -23.69 19.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.497 1.123 . . . . 0.0 110.966 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 3' ' ' HIS . . . . . 0.432 ' HA ' ' CD1' ' A' ' 6' ' ' PHE . 0.2 OUTLIER -69.1 -8.36 44.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 109.552 -179.942 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -64.2 -30.97 72.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 109.302 179.954 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . 0.578 ' CZ ' ' HA ' ' A' ' 2' ' ' MET . 0.3 OUTLIER -75.61 -24.91 56.57 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 110.996 -179.966 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.432 ' CD1' ' HA ' ' A' ' 3' ' ' HIS . 31.5 m-85 -75.32 -30.48 60.32 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 111.02 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 90.6 t -67.75 -28.81 42.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.123 . . . . 0.0 109.307 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.17 -16.54 80.54 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.549 1.156 . . . . 0.0 110.945 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -83.02 -22.1 33.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 0.761 . . . . 0.0 109.301 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.9 mtt . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.115 . . . . 0.0 111.012 -179.998 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -75.1 -13.6 60.5 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.515 1.134 . . . . 0.0 110.972 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 7.8 p80 -75.35 -27.63 59.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.609 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . 0.508 ' O ' HG12 ' A' ' 7' ' ' VAL . 49.7 p-10 -55.16 -19.64 8.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 109.311 179.96 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 2.4 p90 -54.74 -17.2 3.18 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 110.964 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.61 ' CG ' ' N ' ' A' ' 7' ' ' VAL . 0.8 OUTLIER -75.45 -45.18 40.23 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.477 1.111 . . . . 0.0 111.037 179.971 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.61 ' N ' ' CG ' ' A' ' 6' ' ' PHE . 0.6 OUTLIER -55.13 -39.16 49.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 109.311 179.964 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.5 -19.4 79.35 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.556 1.16 . . . . 0.0 110.989 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 3.4 tp -70.55 -20.4 62.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 0.769 . . . . 0.0 109.319 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 26.5 mtt . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.092 . . . . 0.0 111.051 179.961 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 2' ' ' MET . . . . . 0.615 ' HA ' ' CE2' ' A' ' 5' ' ' PHE . 0.0 OUTLIER -75.15 -22.76 57.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 110.995 179.97 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -56.73 -24.85 52.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 0.0 109.633 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 8.8 m-20 -54.6 -36.01 63.99 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.51 1.132 . . . . 0.0 109.309 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . 0.615 ' CE2' ' HA ' ' A' ' 2' ' ' MET . 0.3 OUTLIER -75.55 -25.19 56.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 111.024 179.992 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -75.77 -32.59 59.99 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 110.989 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 52.9 t -63.5 -30.68 50.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 0.0 109.312 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.15 -16.75 80.43 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.513 1.133 . . . . 0.0 110.957 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -81.46 -20.52 40.07 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 0.787 . . . . 0.0 109.28 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.7 mmm . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.127 . . . . 0.0 111.017 -179.984 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . 0.405 ' O ' ' CG ' ' A' ' 4' ' ' ASP . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 2' ' ' MET . . . . . 0.602 ' O ' ' CD1' ' A' ' 5' ' ' PHE . 1.5 ttt -75.06 -17.66 60.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 0.0 110.983 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 2.3 p-80 -67.08 -27.9 67.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 109.567 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . 0.405 ' CG ' ' O ' ' A' ' 1' ' ' ASP . 28.4 p30 -63.42 -15.05 56.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.44 1.088 . . . . 0.0 109.328 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . 0.602 ' CD1' ' O ' ' A' ' 2' ' ' MET . 0.1 OUTLIER -67.5 -7.29 24.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.531 1.144 . . . . 0.0 111.011 179.975 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.474 ' N ' ' CD1' ' A' ' 5' ' ' PHE . 0.9 OUTLIER -75.52 -51.14 13.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 0.0 111.002 -179.964 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.403 HG22 ' O ' ' A' ' 4' ' ' ASP . 2.2 m -58.57 -43.39 87.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.112 . . . . 0.0 109.293 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.15 -19.03 78.96 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.503 1.127 . . . . 0.0 110.988 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 7.5 tp -70.78 -17.39 62.78 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 0.754 . . . . 0.0 109.298 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 3.2 mtt . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 0.0 111.033 179.973 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . 0.594 ' O ' ' CD1' ' A' ' 5' ' ' PHE . 3.1 ttt -62.28 -21.97 65.64 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.454 1.096 . . . . 0.0 111.015 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 15.6 t60 -75.06 -23.45 58.07 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 0.0 109.627 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -65.09 -22.66 66.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.11 . . . . 0.0 109.312 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . 0.594 ' CD1' ' O ' ' A' ' 2' ' ' MET . 0.6 OUTLIER -54.98 -23.55 19.79 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.511 1.132 . . . . 0.0 110.966 -179.979 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.521 ' N ' ' CD1' ' A' ' 5' ' ' PHE . 0.1 OUTLIER -75.39 -38.71 59.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.094 . . . . 0.0 111.045 179.958 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 51.6 t -57.64 -32.4 42.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.142 . . . . 0.0 109.327 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.16 -18.2 80.12 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.515 1.134 . . . . 0.0 111.019 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 3.2 tt -75.4 -23.07 57.01 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.469 0.747 . . . . 0.0 109.309 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 110.977 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -72.84 -16.64 61.6 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.557 1.161 . . . . 0.0 110.999 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -62.57 -13.8 35.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 109.567 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 6.3 m-20 -58.71 -18.21 29.39 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.473 1.108 . . . . 0.0 109.307 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . 0.595 ' CD1' ' C ' ' A' ' 5' ' ' PHE . 0.9 OUTLIER -55.01 -25.5 30.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 110.953 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.542 ' CE2' ' CZ ' ' A' ' 5' ' ' PHE . 0.6 OUTLIER -75.35 -33.81 61.13 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.539 1.149 . . . . 0.0 111.002 -179.995 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 66.6 t -63.71 -29.33 47.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.124 . . . . 0.0 109.274 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.11 -17.33 80.25 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.53 1.144 . . . . 0.0 110.973 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -81.55 -23.03 37.47 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 0.769 . . . . 0.0 109.319 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 24.1 mtt . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.529 1.143 . . . . 0.0 110.943 -179.971 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.331 -0.618 . . . . 0.0 109.331 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -55.04 -23.52 20.32 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.485 1.116 . . . . 0.0 110.992 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -64.37 -12.42 42.44 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.542 1.151 . . . . 0.0 109.579 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 25.5 m-20 -54.96 -21.6 12.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.12 . . . . 0.0 109.33 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . 0.58 ' CD1' ' C ' ' A' ' 5' ' ' PHE . 0.9 OUTLIER -54.95 -26.93 39.73 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.541 1.15 . . . . 0.0 110.993 179.988 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.414 ' N ' ' CD1' ' A' ' 5' ' ' PHE . 0.2 OUTLIER -75.42 -35.56 60.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.143 . . . . 0.0 111.038 179.971 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 82.2 t -57.85 -31.78 41.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.447 1.092 . . . . 0.0 109.245 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.13 -18.07 80.16 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.497 1.123 . . . . 0.0 110.999 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.586 HD23 ' O ' ' A' ' 9' ' ' LEU . 9.0 tt -77.11 -22.45 52.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 0.768 . . . . 0.0 109.305 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.477 1.11 . . . . 0.0 111.007 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -58.14 -23.58 55.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 111.054 179.941 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -65.58 -11.45 44.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 109.572 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 3.1 m-20 -64.97 -21.72 66.89 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.128 . . . . 0.0 109.285 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 3.0 p90 -54.93 -26.95 39.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.443 1.089 . . . . 0.0 111.056 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.45 -35.57 60.89 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.546 1.154 . . . . 0.0 110.987 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 66.2 t -57.85 -31.72 41.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 109.295 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.16 -18.1 80.14 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.482 1.114 . . . . 0.0 111.024 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.55 HD23 ' C ' ' A' ' 9' ' ' LEU . 1.2 tt -83.25 -17.14 43.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.558 0.799 . . . . 0.0 109.261 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 14.9 mtp . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.428 1.08 . . . . 0.0 111.013 179.955 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -73.21 -14.89 61.43 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.495 1.122 . . . . 0.0 110.968 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -66.55 -10.5 45.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 109.607 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -65.12 -16.93 64.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.135 . . . . 0.0 109.257 -179.944 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 2.4 p90 -55.01 -25.32 29.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 110.988 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -75.26 -37.65 60.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 111.028 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 71.5 t -57.64 -32.51 42.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.521 1.138 . . . . 0.0 109.277 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.17 -18.26 80.11 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.488 1.117 . . . . 0.0 110.969 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -76.43 -21.24 56.2 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.502 0.766 . . . . 0.0 109.34 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 50.0 mtp . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 111.045 179.984 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.9 -13.87 60.97 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.117 . . . . 0.0 110.988 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 1.5 t60 -72.54 -14.17 61.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 0.0 109.607 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -65.26 -30.96 71.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 109.334 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . 0.488 ' CD1' ' O ' ' A' ' 5' ' ' PHE . 0.4 OUTLIER -75.18 -24.42 57.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 111.042 179.958 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 6.5 m-85 -75.54 -30.63 59.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 111.014 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 70.7 t -67.59 -29.21 44.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 0.0 109.281 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.12 -16.4 80.61 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.462 1.101 . . . . 0.0 111.0 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 52.7 tp -82.6 -23.13 34.53 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.518 0.775 . . . . 0.0 109.301 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 111.012 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 1.2 tpt -74.23 -15.01 61.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 110.997 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 1.4 t-80 -72.9 -19.55 61.25 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.46 1.1 . . . . 0.0 109.626 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -65.3 -31.01 71.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.271 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . 0.424 ' CD1' ' O ' ' A' ' 5' ' ' PHE . 0.6 OUTLIER -75.23 -24.36 57.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.466 1.104 . . . . 0.0 110.964 -179.978 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 5.6 m-85 -75.52 -30.85 59.93 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.562 1.163 . . . . 0.0 111.018 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 75.8 t -67.48 -29.06 44.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.102 . . . . 0.0 109.314 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.12 -16.51 80.55 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.482 1.114 . . . . 0.0 110.967 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.425 HD22 ' HA ' ' A' ' 9' ' ' LEU . 0.2 OUTLIER -84.68 -22.83 29.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 0.761 . . . . 0.0 109.284 179.965 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.467 1.105 . . . . 0.0 110.997 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.333 -0.617 . . . . 0.0 109.333 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 3.3 ttm -74.94 -17.6 60.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 110.943 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -67.69 -20.6 65.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.612 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 0.926 ' O ' HG12 ' A' ' 7' ' ' VAL . 0.2 OUTLIER -65.28 -30.98 71.89 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.531 1.144 . . . . 0.0 109.314 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -75.23 -24.36 57.7 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 111.006 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 5.6 m-85 -75.55 -33.93 60.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 110.974 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.926 HG12 ' O ' ' A' ' 4' ' ' ASP . 9.8 p -65.8 -25.29 35.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 109.262 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.13 -17.72 80.2 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.498 1.124 . . . . 0.0 111.017 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -85.04 -22.9 28.83 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 0.759 . . . . 0.0 109.266 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.542 1.151 . . . . 0.0 110.999 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 2.1 tpt -72.12 -15.49 61.99 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.561 1.163 . . . . 0.0 110.992 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -70.81 -23.02 62.29 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 109.599 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -65.18 -31.03 72.01 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.551 1.157 . . . . 0.0 109.313 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -75.06 -24.35 58.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 111.002 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 10.2 m-85 -75.39 -32.22 60.71 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.514 1.134 . . . . 0.0 111.03 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 69.4 t -65.36 -30.05 49.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.15 -16.81 80.39 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.496 1.123 . . . . 0.0 111.017 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 11.3 tp -80.68 -22.68 40.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 0.735 . . . . 0.0 109.297 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.44 1.087 . . . . 0.0 111.006 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.332 -0.618 . . . . 0.0 109.332 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -54.95 -23.48 19.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.426 1.079 . . . . 0.0 110.991 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' HIS . . . . . 0.449 ' HA ' ' CD1' ' A' ' 6' ' ' PHE . 0.5 OUTLIER -61.13 -14.95 28.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 109.617 179.973 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -65.2 -31.12 72.14 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 109.273 -179.937 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -75.16 -24.21 57.87 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 110.993 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.449 ' CD1' ' HA ' ' A' ' 3' ' ' HIS . 34.5 m-85 -75.53 -30.77 59.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 110.999 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 77.3 t -67.72 -29.0 43.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.492 1.12 . . . . 0.0 109.339 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.2 -16.46 80.58 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.53 1.144 . . . . 0.0 110.993 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.1 tt -84.1 -20.33 32.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.545 0.791 . . . . 0.0 109.31 179.945 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 111.025 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.85 -23.49 44.49 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.547 1.154 . . . . 0.0 111.009 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' HIS . . . . . 0.437 ' HA ' ' CD1' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -60.4 -15.54 27.19 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 109.572 -179.976 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 13.0 m-20 -65.23 -31.22 72.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.278 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -75.06 -24.28 58.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 111.016 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.437 ' CD1' ' HA ' ' A' ' 3' ' ' HIS . 34.7 m-85 -75.5 -30.71 59.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 110.967 -179.951 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 76.5 t -67.81 -29.08 43.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 109.302 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.12 -16.68 80.46 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.542 1.151 . . . . 0.0 111.011 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 15.0 tp -84.01 -22.54 31.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 0.778 . . . . 0.0 109.298 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 110.984 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -58.06 -23.46 54.62 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.495 1.122 . . . . 0.0 110.985 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' HIS . . . . . 0.466 ' O ' HG13 ' A' ' 7' ' ' VAL . 0.3 OUTLIER -60.07 -16.07 28.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.582 -179.978 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 0.92 ' O ' HG22 ' A' ' 7' ' ' VAL . 1.8 m-20 -65.28 -31.59 72.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.543 1.152 . . . . 0.0 109.304 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -75.15 -24.27 57.92 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.452 1.095 . . . . 0.0 110.994 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 12.4 m-85 -75.58 -33.96 60.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.106 . . . . 0.0 110.992 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.92 HG22 ' O ' ' A' ' 4' ' ' ASP . 11.9 m -65.79 -25.34 36.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.14 -17.7 80.2 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.47 1.106 . . . . 0.0 111.008 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 3.2 tp -85.01 -22.85 28.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 0.756 . . . . 0.0 109.293 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 110.984 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -69.33 -21.66 63.82 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 1.145 . . . . 0.0 110.983 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 26.7 p80 -66.7 -28.79 68.72 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 109.596 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -65.09 -30.91 71.89 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.524 1.14 . . . . 0.0 109.266 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.1 -23.98 58.04 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.557 1.161 . . . . 0.0 111.05 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -75.39 -33.1 60.98 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 111.008 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 70.0 t -64.4 -30.35 49.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.106 . . . . 0.0 109.328 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.21 -16.75 80.43 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.471 1.107 . . . . 0.0 110.984 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -80.96 -21.77 40.11 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.533 0.784 . . . . 0.0 109.31 179.951 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 111.016 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.333 -0.618 . . . . 0.0 109.333 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -71.93 -23.71 61.5 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.463 1.102 . . . . 0.0 110.993 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 9.1 p-80 -65.86 -28.82 69.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.568 -180.0 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -65.28 -31.27 72.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.315 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -75.15 -24.47 57.94 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 111.01 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 5.7 m-85 -75.56 -31.57 60.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.105 . . . . 0.0 111.004 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 91.0 t -66.2 -29.54 47.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 109.273 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.12 -16.23 80.7 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.461 1.101 . . . . 0.0 110.986 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -82.32 -22.99 35.37 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.447 0.734 . . . . 0.0 109.261 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.527 0 O-C-N 124.548 1.155 . . . . 0.0 110.984 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 6.3 ptp -71.99 -23.77 61.47 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 0.0 110.954 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 3.6 p-80 -65.15 -28.82 69.68 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 109.572 -179.929 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -65.21 -31.63 72.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 109.337 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -75.11 -24.09 58.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 110.978 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 8.9 m-85 -75.42 -32.64 60.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 110.971 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 55.0 t -65.16 -30.05 49.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.115 . . . . 0.0 109.297 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.15 -16.76 80.42 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.471 1.107 . . . . 0.0 110.985 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -82.25 -21.58 36.22 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.458 0.74 . . . . 0.0 109.346 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.457 1.098 . . . . 0.0 111.022 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.322 -0.622 . . . . 0.0 109.322 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . 0.559 ' HG2' ' CE2' ' A' ' 5' ' ' PHE . 1.5 ttt -55.02 -19.58 7.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.159 . . . . 0.0 110.99 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' HIS . . . . . 0.415 ' HA ' ' CD1' ' A' ' 6' ' ' PHE . 0.6 OUTLIER -75.07 -3.15 30.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.48 1.113 . . . . 0.0 109.648 179.982 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 0.935 ' O ' HG12 ' A' ' 7' ' ' VAL . 0.9 OUTLIER -64.6 -30.72 71.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.454 1.096 . . . . 0.0 109.291 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . 0.625 ' CD1' ' N ' ' A' ' 5' ' ' PHE . 0.2 OUTLIER -75.61 -24.97 56.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.532 1.145 . . . . 0.0 110.994 179.983 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.415 ' CD1' ' HA ' ' A' ' 3' ' ' HIS . 30.0 m-85 -75.34 -33.45 61.11 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.115 . . . . 0.0 111.017 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.935 HG12 ' O ' ' A' ' 4' ' ' ASP . 10.0 p -66.0 -25.33 35.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 109.267 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.09 -17.86 80.2 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.512 1.133 . . . . 0.0 110.976 -179.936 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -84.89 -22.91 29.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 0.749 . . . . 0.0 109.356 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 9.4 ttt . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 111.003 -179.991 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . 0.578 ' HA ' ' CZ ' ' A' ' 5' ' ' PHE . 2.0 ptt? -54.87 -23.69 19.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.497 1.123 . . . . 0.0 110.966 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' HIS . . . . . 0.432 ' HA ' ' CD1' ' A' ' 6' ' ' PHE . 0.2 OUTLIER -69.1 -8.36 44.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 109.552 -179.942 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -64.2 -30.97 72.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 109.302 179.954 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . 0.578 ' CZ ' ' HA ' ' A' ' 2' ' ' MET . 0.3 OUTLIER -75.61 -24.91 56.57 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 110.996 -179.966 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.432 ' CD1' ' HA ' ' A' ' 3' ' ' HIS . 31.5 m-85 -75.32 -30.48 60.32 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 111.02 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 90.6 t -67.75 -28.81 42.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.123 . . . . 0.0 109.307 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.17 -16.54 80.54 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.549 1.156 . . . . 0.0 110.945 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -83.02 -22.1 33.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 0.761 . . . . 0.0 109.301 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.9 mtt . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.115 . . . . 0.0 111.012 -179.998 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -75.1 -13.6 60.5 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.515 1.134 . . . . 0.0 110.972 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 7.8 p80 -75.35 -27.63 59.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.609 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 0.508 ' O ' HG12 ' A' ' 7' ' ' VAL . 49.7 p-10 -55.16 -19.64 8.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 109.311 179.96 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 2.4 p90 -54.74 -17.2 3.18 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 110.964 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.61 ' CG ' ' N ' ' A' ' 7' ' ' VAL . 0.8 OUTLIER -75.45 -45.18 40.23 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.477 1.111 . . . . 0.0 111.037 179.971 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.61 ' N ' ' CG ' ' A' ' 6' ' ' PHE . 0.6 OUTLIER -55.13 -39.16 49.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 109.311 179.964 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.5 -19.4 79.35 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.556 1.16 . . . . 0.0 110.989 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 3.4 tp -70.55 -20.4 62.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 0.769 . . . . 0.0 109.319 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 26.5 mtt . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.092 . . . . 0.0 111.051 179.961 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . 0.615 ' HA ' ' CE2' ' A' ' 5' ' ' PHE . 0.0 OUTLIER -75.15 -22.76 57.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 110.995 179.97 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -56.73 -24.85 52.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 0.0 109.633 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 8.8 m-20 -54.6 -36.01 63.99 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.51 1.132 . . . . 0.0 109.309 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . 0.615 ' CE2' ' HA ' ' A' ' 2' ' ' MET . 0.3 OUTLIER -75.55 -25.19 56.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 111.024 179.992 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -75.77 -32.59 59.99 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 110.989 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 52.9 t -63.5 -30.68 50.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 0.0 109.312 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -75.15 -16.75 80.43 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.513 1.133 . . . . 0.0 110.957 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -81.46 -20.52 40.07 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 0.787 . . . . 0.0 109.28 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.7 mmm . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.127 . . . . 0.0 111.017 -179.984 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.405 ' O ' ' CG ' ' A' ' 4' ' ' ASP . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . 0.602 ' O ' ' CD1' ' A' ' 5' ' ' PHE . 1.5 ttt -75.06 -17.66 60.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 0.0 110.983 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 2.3 p-80 -67.08 -27.9 67.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 109.567 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 0.405 ' CG ' ' O ' ' A' ' 1' ' ' ASP . 28.4 p30 -63.42 -15.05 56.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.44 1.088 . . . . 0.0 109.328 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . 0.602 ' CD1' ' O ' ' A' ' 2' ' ' MET . 0.1 OUTLIER -67.5 -7.29 24.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.531 1.144 . . . . 0.0 111.011 179.975 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.474 ' N ' ' CD1' ' A' ' 5' ' ' PHE . 0.9 OUTLIER -75.52 -51.14 13.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 0.0 111.002 -179.964 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.403 HG22 ' O ' ' A' ' 4' ' ' ASP . 2.2 m -58.57 -43.39 87.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.112 . . . . 0.0 109.293 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.15 -19.03 78.96 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.503 1.127 . . . . 0.0 110.988 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 7.5 tp -70.78 -17.39 62.78 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 0.754 . . . . 0.0 109.298 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 3.2 mtt . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 0.0 111.033 179.973 . . . . . . . . 0 0 . 1 stop_ save_