data_2nou_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 2nou _Structure_validation_residue.Date_analyzed 2016-10-08 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 4.8 mmtt . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -67.62 -26.51 66.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.575 1.172 . . . . 0.0 111.034 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 61.5 t0 -85.13 -22.2 28.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 0.0 109.28 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 23.7 mmtt -75.25 -28.59 59.92 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.2 m-85 -62.77 -33.93 76.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.143 . . . . 0.0 111.009 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 9.0 m-85 -75.12 -26.01 58.89 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.49 1.119 . . . . 0.0 110.9 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.31 -27.88 60.97 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.455 1.097 . . . . 0.0 111.037 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 19.1 tp -85.54 -20.88 28.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.573 0.808 . . . . 0.0 109.291 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.547 1.154 . . . . 0.0 111.014 -179.952 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 5.7 m-85 -68.34 -26.13 65.45 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.464 1.103 . . . . 0.0 110.991 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -85.15 -22.43 28.83 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 109.286 -179.942 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -75.28 -28.83 59.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.14 . . . . 0.0 109.313 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -62.49 -34.04 76.06 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.415 1.072 . . . . 0.0 110.973 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -75.09 -25.91 58.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 110.966 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.32 -27.92 60.87 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.473 1.108 . . . . 0.0 111.001 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -85.5 -20.85 29.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.559 0.8 . . . . 0.0 109.318 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.2 mmt . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.527 1.142 . . . . 0.0 111.0 179.995 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 51.1 m-85 -67.12 -26.6 66.76 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 111.009 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -85.09 -22.16 29.03 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.519 1.137 . . . . 0.0 109.321 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.23 -28.67 60.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.558 1.161 . . . . 0.0 109.336 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -62.63 -34.01 76.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 110.992 179.934 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 15.8 m-85 -75.05 -26.01 59.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.132 . . . . 0.0 111.0 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.25 -27.9 61.04 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.498 1.124 . . . . 0.0 111.025 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.8 mt -85.52 -20.95 28.87 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.567 0.804 . . . . 0.0 109.27 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.564 1.165 . . . . 0.0 110.99 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.2 mptt . . . . . 0 N--CA 1.454 -0.263 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -66.46 -26.56 67.26 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.535 1.147 . . . . 0.0 111.043 179.942 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . 0.447 ' OD1' ' N ' ' A' ' 5' ' ' LYS . 2.3 p-10 -85.1 -22.29 28.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.447 1.092 . . . . 0.0 109.348 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . 0.447 ' N ' ' OD1' ' A' ' 4' ' ' ASP . 8.1 tttt -75.24 -29.33 60.19 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.529 1.143 . . . . 0.0 109.26 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.1 m-85 -62.35 -33.99 75.79 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.565 1.165 . . . . 0.0 110.962 -179.929 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -75.04 -25.95 59.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.546 1.153 . . . . 0.0 111.008 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.35 -27.96 60.74 Favored Glycine 0 CA--C 1.531 1.072 0 O-C-N 124.481 1.113 . . . . 0.0 110.96 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -85.45 -20.85 29.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.573 0.808 . . . . 0.0 109.361 179.941 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 4.3 mmt . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.522 1.139 . . . . 0.0 111.016 179.977 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.8 pttp . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 109.278 -0.638 . . . . 0.0 109.278 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 27.7 p90 -67.23 -26.3 66.52 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.542 1.151 . . . . 0.0 110.956 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -85.18 -22.19 28.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.564 1.165 . . . . 0.0 109.331 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 23.8 mttt -75.22 -28.55 59.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.12 . . . . 0.0 109.255 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 -62.83 -34.1 76.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 110.941 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -75.03 -25.99 59.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.538 1.149 . . . . 0.0 110.995 -179.935 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.32 -27.84 61.01 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.512 1.132 . . . . 0.0 111.033 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.8 mp -85.58 -20.86 28.93 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.5 0.765 . . . . 0.0 109.309 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.327 -0.409 0 O-C-N 124.491 1.12 . . . . 0.0 111.004 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.236 -0.653 . . . . 0.0 109.236 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -75.02 -26.36 59.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 111.014 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -85.09 -22.38 28.95 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.454 1.096 . . . . 0.0 109.276 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 11.0 tptt -75.14 -29.03 60.39 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.589 1.181 . . . . 0.0 109.351 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -62.42 -34.02 75.94 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.463 1.102 . . . . 0.0 111.022 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 6.9 m-85 -75.06 -25.93 59.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.445 1.091 . . . . 0.0 111.007 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.38 -27.87 60.83 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.431 1.082 . . . . 0.0 110.968 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.7 mm? -85.59 -20.85 28.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 0.769 . . . . 0.0 109.258 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.963 -179.957 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.356 0 N-CA-C 109.339 -0.615 . . . . 0.0 109.339 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 54.5 p90 -54.91 -27.13 40.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.959 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . 0.449 ' OD1' ' N ' ' A' ' 5' ' ' LYS . 1.6 p-10 -85.11 -21.98 29.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.149 . . . . 0.0 109.315 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . 0.449 ' N ' ' OD1' ' A' ' 4' ' ' ASP . 0.1 OUTLIER -75.19 -29.61 60.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 109.285 179.981 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 4.3 m-85 -62.21 -33.95 75.55 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.549 1.156 . . . . 0.0 110.964 -179.944 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 85.8 t80 -75.0 -25.97 59.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 111.011 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.36 -27.89 60.84 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.509 1.131 . . . . 0.0 110.966 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -85.57 -20.87 28.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 0.76 . . . . 0.0 109.271 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 5.2 tpp . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 111.021 179.998 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.269 -0.641 . . . . 0.0 109.269 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 25.5 m-85 -69.37 -26.68 64.78 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 110.972 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -85.09 -22.23 29.01 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.14 . . . . 0.0 109.294 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.22 -28.44 59.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.258 -179.957 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -63.15 -33.91 76.49 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.542 1.151 . . . . 0.0 110.993 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 33.7 t80 -75.07 -26.12 59.13 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 110.943 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.33 -27.82 61.02 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.503 1.127 . . . . 0.0 111.05 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -85.48 -20.87 29.07 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.46 0.741 . . . . 0.0 109.369 179.928 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.565 1.166 . . . . 0.0 111.004 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 12.0 mttt . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -56.87 -27.76 60.9 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 110.961 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 -85.15 -21.77 29.09 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.548 1.155 . . . . 0.0 109.306 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 3.5 mmmt -75.25 -28.7 59.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 109.316 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -62.83 -33.87 76.13 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.568 1.168 . . . . 0.0 111.028 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 2.5 t80 -75.08 -26.05 59.04 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.102 . . . . 0.0 111.0 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.24 -27.88 61.09 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.552 1.157 . . . . 0.0 111.025 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 3.6 mp -85.55 -20.92 28.88 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.535 0.785 . . . . 0.0 109.309 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 8.0 ttm . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.565 1.166 . . . . 0.0 111.037 179.949 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.322 -0.622 . . . . 0.0 109.322 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 6.9 m-85 -75.05 -26.79 59.67 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.445 1.091 . . . . 0.0 110.966 -179.95 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 8.3 t70 -85.05 -22.19 29.09 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.504 1.127 . . . . 0.0 109.363 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 21.3 tttp -75.22 -28.97 60.14 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.517 1.135 . . . . 0.0 109.32 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 -62.63 -33.96 76.08 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.449 1.093 . . . . 0.0 110.971 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 18.4 m-85 -75.06 -25.92 59.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.109 . . . . 0.0 111.055 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.4 -27.88 60.78 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.486 1.116 . . . . 0.0 110.933 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 4.8 mp -85.6 -20.81 28.96 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.482 0.754 . . . . 0.0 109.26 -179.945 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 24.0 ttp . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.566 1.166 . . . . 0.0 110.971 180.0 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.2 mttp . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -71.04 -26.42 63.09 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.459 1.099 . . . . 0.0 111.028 179.953 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -85.17 -22.2 28.88 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.584 1.178 . . . . 0.0 109.326 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -75.32 -28.67 59.75 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.471 1.107 . . . . 0.0 109.227 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -61.92 -34.5 76.18 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.443 1.089 . . . . 0.0 111.005 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -75.48 -25.02 56.99 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 110.998 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.17 -28.79 59.6 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.577 1.173 . . . . 0.0 111.028 179.946 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . 0.532 ' C ' ' CD1' ' A' ' 9' ' ' LEU . 0.0 OUTLIER -85.51 -20.77 29.17 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.524 0.779 . . . . 0.0 109.301 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' MET . . . . . 0.429 ' N ' HD13 ' A' ' 9' ' ' LEU . 3.0 mmt . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 110.977 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 8.5 mtpt . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 109.372 -0.603 . . . . 0.0 109.372 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 5.7 m-85 -68.07 -26.32 65.79 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.55 1.157 . . . . 0.0 110.954 -179.958 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -85.14 -22.2 28.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.102 . . . . 0.0 109.259 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.23 -28.94 60.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 109.273 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -62.38 -34.09 76.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 110.962 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 60.8 t80 -74.97 -25.99 59.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.146 . . . . 0.0 110.956 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.22 -28.05 60.82 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.464 1.102 . . . . 0.0 110.982 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 3.1 mt -85.55 -20.82 29.04 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 0.789 . . . . 0.0 109.275 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 3.0 mmt . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 111.009 179.974 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.426 ' HA ' ' CG ' ' A' ' 5' ' ' LYS . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.366 0 N-CA-C 109.354 -0.61 . . . . 0.0 109.354 . . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 3' ' ' PHE . . . . . 0.43 ' O ' ' CD1' ' A' ' 6' ' ' PHE . 2.1 m-85 -56.82 -43.46 81.07 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.472 1.107 . . . . 0.0 110.972 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -85.52 -14.85 44.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 109.291 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . 0.426 ' CG ' ' HA ' ' A' ' 2' ' ' LYS . 17.8 mttm -75.14 -15.63 60.57 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.496 1.123 . . . . 0.0 109.269 -179.949 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.457 ' CD1' ' N ' ' A' ' 7' ' ' TYR . 2.9 p90 -54.81 -35.4 63.84 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.567 1.167 . . . . 0.0 111.002 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.457 ' N ' ' CD1' ' A' ' 6' ' ' PHE . 13.2 t80 -75.18 -25.95 58.67 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.533 1.146 . . . . 0.0 111.029 179.921 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.4 -28.1 60.4 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.45 1.094 . . . . 0.0 110.981 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -85.47 -20.77 29.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 0.788 . . . . 0.0 109.337 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.538 1.149 . . . . 0.0 111.051 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 71.6 mmtt . . . . . 0 N--CA 1.452 -0.348 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 40.3 p90 -71.15 -26.23 62.9 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.495 1.122 . . . . 0.0 111.045 179.927 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 38.6 t0 -85.22 -22.35 28.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.256 -179.95 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.22 -28.73 60.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 109.345 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -62.17 -34.31 76.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 111.025 179.933 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.401 ' O ' ' HG3' ' A' ' 10' ' ' MET . 22.0 m-85 -75.05 -25.68 58.84 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.439 1.087 . . . . 0.0 111.059 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -77.32 -26.45 61.56 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.437 1.086 . . . . 0.0 110.96 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -85.4 -22.9 28.17 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.523 0.778 . . . . 0.0 109.279 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' MET . . . . . 0.401 ' HG3' ' O ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 110.992 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 3' ' ' PHE . . . . . 0.461 ' O ' ' CD1' ' A' ' 6' ' ' PHE . 9.3 m-85 -59.48 -38.76 81.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.555 1.159 . . . . 0.0 111.023 179.957 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -85.56 -18.29 33.82 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.552 1.157 . . . . 0.0 109.27 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -75.24 -14.48 60.52 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.555 1.16 . . . . 0.0 109.292 -179.964 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.474 ' CE1' ' HB2' ' A' ' 7' ' ' TYR . 2.6 p90 -54.57 -35.35 63.2 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 110.928 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.474 ' HB2' ' CE1' ' A' ' 6' ' ' PHE . 3.9 t80 -75.28 -26.01 58.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 111.016 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.48 -27.89 60.6 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.53 1.144 . . . . 0.0 111.047 179.939 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 4.6 tp -85.57 -20.86 28.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 0.74 . . . . 0.0 109.228 -179.906 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 3.4 tpt . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 111.066 179.968 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.359 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -63.33 -30.34 71.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.14 . . . . 0.0 111.007 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 7.8 t0 -85.14 -21.06 29.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.544 1.152 . . . . 0.0 109.336 179.943 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 20.2 tttt -75.31 -23.31 57.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 109.309 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -56.24 -40.86 74.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.568 1.168 . . . . 0.0 111.043 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 2.1 t80 -70.08 -26.04 63.81 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.486 1.116 . . . . 0.0 111.023 179.951 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.29 -27.71 61.3 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.518 1.136 . . . . 0.0 110.917 -179.938 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -85.54 -20.94 28.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.548 0.793 . . . . 0.0 109.298 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 2.8 ttt . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.135 . . . . 0.0 110.989 179.939 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -63.26 -30.2 71.39 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.13 . . . . 0.0 110.996 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 6.9 t70 -85.15 -21.17 29.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.3 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 6.3 mmtp -75.27 -23.41 57.44 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.546 1.154 . . . . 0.0 109.286 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -56.33 -40.88 75.14 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.127 . . . . 0.0 110.948 -179.939 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 6.1 m-85 -70.13 -25.98 63.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 111.042 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.33 -27.68 61.27 Favored Glycine 0 CA--C 1.531 1.071 0 O-C-N 124.481 1.113 . . . . 0.0 110.959 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -85.47 -20.99 28.9 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 0.783 . . . . 0.0 109.286 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.4 tmt? . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.502 1.126 . . . . 0.0 110.976 -179.965 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.412 ' HG2' ' N ' ' A' ' 3' ' ' PHE . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.332 -0.618 . . . . 0.0 109.332 . . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 3' ' ' PHE . . . . . 0.412 ' N ' ' HG2' ' A' ' 2' ' ' LYS . 5.4 m-85 -66.38 -29.48 69.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.144 . . . . 0.0 111.014 179.935 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -85.12 -21.64 29.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.322 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.39 -23.62 57.1 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.455 1.097 . . . . 0.0 109.323 179.922 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -56.2 -40.86 74.66 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 110.987 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -70.07 -26.07 63.84 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 111.019 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.29 -27.72 61.29 Favored Glycine 0 CA--C 1.531 1.087 0 O-C-N 124.485 1.116 . . . . 0.0 110.946 -179.942 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -85.53 -20.89 28.95 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.564 0.802 . . . . 0.0 109.304 179.954 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.532 1.145 . . . . 0.0 110.957 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -72.91 -39.36 66.38 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.494 1.121 . . . . 0.0 110.944 -179.937 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -85.19 -16.86 38.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.575 1.172 . . . . 0.0 109.302 -179.937 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 30.6 mmtm -75.37 -19.03 59.8 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.548 1.155 . . . . 0.0 109.315 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -58.75 -41.02 85.54 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.43 1.082 . . . . 0.0 110.966 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -70.04 -26.12 63.89 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.42 1.075 . . . . 0.0 110.982 -179.963 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.24 -27.72 61.38 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.483 1.114 . . . . 0.0 110.971 -179.93 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -85.52 -20.9 28.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.458 0.74 . . . . 0.0 109.292 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.125 . . . . 0.0 110.988 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.1 tmtp? . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 109.256 -0.646 . . . . 0.0 109.256 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 5.8 m-85 -67.39 -30.4 70.17 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.49 1.119 . . . . 0.0 110.989 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -85.12 -21.03 29.45 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.494 1.121 . . . . 0.0 109.283 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -75.39 -23.57 57.1 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.127 . . . . 0.0 109.301 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -55.89 -41.24 74.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.444 1.09 . . . . 0.0 110.972 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 2.6 t80 -64.43 -31.17 72.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 110.961 -179.886 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -78.03 -24.62 63.71 Favored Glycine 0 CA--C 1.529 0.911 0 O-C-N 124.485 1.115 . . . . 0.0 111.046 179.932 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -74.72 -30.22 61.45 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.442 0.731 . . . . 0.0 109.269 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 6.0 ptm . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 111.005 179.987 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.354 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 4.8 mmtt -84.84 -23.69 28.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 109.297 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -67.62 -26.51 66.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.575 1.172 . . . . 0.0 111.034 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 61.5 t0 -85.13 -22.2 28.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 0.0 109.28 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 23.7 mmtt -75.25 -28.59 59.92 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.2 m-85 -62.77 -33.93 76.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.143 . . . . 0.0 111.009 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 9.0 m-85 -75.12 -26.01 58.89 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.49 1.119 . . . . 0.0 110.9 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.31 -27.88 60.97 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.455 1.097 . . . . 0.0 111.037 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 19.1 tp -85.54 -20.88 28.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.573 0.808 . . . . 0.0 109.291 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.547 1.154 . . . . 0.0 111.014 -179.952 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.387 0 N-CA-C 109.333 -0.618 . . . . 0.0 109.333 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.02 -23.21 28.73 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.479 1.112 . . . . 0.0 109.313 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 5.7 m-85 -68.34 -26.13 65.45 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.464 1.103 . . . . 0.0 110.991 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -85.15 -22.43 28.83 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 109.286 -179.942 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -75.28 -28.83 59.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.14 . . . . 0.0 109.313 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -62.49 -34.04 76.06 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.415 1.072 . . . . 0.0 110.973 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -75.09 -25.91 58.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 110.966 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.32 -27.92 60.87 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.473 1.108 . . . . 0.0 111.001 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -85.5 -20.85 29.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.559 0.8 . . . . 0.0 109.318 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.2 mmt . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.527 1.142 . . . . 0.0 111.0 179.995 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.9 -23.58 28.84 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.285 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 51.1 m-85 -67.12 -26.6 66.76 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 111.009 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -85.09 -22.16 29.03 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.519 1.137 . . . . 0.0 109.321 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.23 -28.67 60.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.558 1.161 . . . . 0.0 109.336 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -62.63 -34.01 76.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 110.992 179.934 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 15.8 m-85 -75.05 -26.01 59.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.132 . . . . 0.0 111.0 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.25 -27.9 61.04 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.498 1.124 . . . . 0.0 111.025 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.8 mt -85.52 -20.95 28.87 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.567 0.804 . . . . 0.0 109.27 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.564 1.165 . . . . 0.0 110.99 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.2 mptt -84.99 -16.0 42.31 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 109.343 179.946 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -66.46 -26.56 67.26 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.535 1.147 . . . . 0.0 111.043 179.942 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 0.447 ' OD1' ' N ' ' A' ' 5' ' ' LYS . 2.3 p-10 -85.1 -22.29 28.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.447 1.092 . . . . 0.0 109.348 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . 0.447 ' N ' ' OD1' ' A' ' 4' ' ' ASP . 8.1 tttt -75.24 -29.33 60.19 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.529 1.143 . . . . 0.0 109.26 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.1 m-85 -62.35 -33.99 75.79 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.565 1.165 . . . . 0.0 110.962 -179.929 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -75.04 -25.95 59.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.546 1.153 . . . . 0.0 111.008 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.35 -27.96 60.74 Favored Glycine 0 CA--C 1.531 1.072 0 O-C-N 124.481 1.113 . . . . 0.0 110.96 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -85.45 -20.85 29.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.573 0.808 . . . . 0.0 109.361 179.941 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 4.3 mmt . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.522 1.139 . . . . 0.0 111.016 179.977 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . 0.538 ' HB2' ' CE2' ' A' ' 3' ' ' PHE . . . . . . . . 0 N--CA 1.452 -0.37 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.8 pttp -84.17 -28.07 27.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.474 1.109 . . . . 0.0 109.278 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . 0.538 ' CE2' ' HB2' ' A' ' 1' ' ' ALA . 27.7 p90 -67.23 -26.3 66.52 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.542 1.151 . . . . 0.0 110.956 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -85.18 -22.19 28.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.564 1.165 . . . . 0.0 109.331 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 23.8 mttt -75.22 -28.55 59.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.12 . . . . 0.0 109.255 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 -62.83 -34.1 76.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 110.941 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -75.03 -25.99 59.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.538 1.149 . . . . 0.0 110.995 -179.935 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.32 -27.84 61.01 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.512 1.132 . . . . 0.0 111.033 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.8 mp -85.58 -20.86 28.93 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.5 0.765 . . . . 0.0 109.309 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.327 -0.409 0 O-C-N 124.491 1.12 . . . . 0.0 111.004 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.269 -0.641 . . . . 0.0 109.269 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.11 -19.56 34.04 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 109.236 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -75.02 -26.36 59.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 111.014 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -85.09 -22.38 28.95 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.454 1.096 . . . . 0.0 109.276 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 11.0 tptt -75.14 -29.03 60.39 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.589 1.181 . . . . 0.0 109.351 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -62.42 -34.02 75.94 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.463 1.102 . . . . 0.0 111.022 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 6.9 m-85 -75.06 -25.93 59.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.445 1.091 . . . . 0.0 111.007 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.38 -27.87 60.83 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.431 1.082 . . . . 0.0 110.968 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.7 mm? -85.59 -20.85 28.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 0.769 . . . . 0.0 109.258 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.963 -179.957 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . 0.403 ' O ' ' OD1' ' A' ' 4' ' ' ASP . . . . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.322 -0.622 . . . . 0.0 109.322 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.09 -26.98 26.59 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.454 1.096 . . . . 0.0 109.339 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 54.5 p90 -54.91 -27.13 40.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.959 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 0.449 ' OD1' ' N ' ' A' ' 5' ' ' LYS . 1.6 p-10 -85.11 -21.98 29.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.149 . . . . 0.0 109.315 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . 0.449 ' N ' ' OD1' ' A' ' 4' ' ' ASP . 0.1 OUTLIER -75.19 -29.61 60.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 109.285 179.981 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 4.3 m-85 -62.21 -33.95 75.55 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.549 1.156 . . . . 0.0 110.964 -179.944 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 85.8 t80 -75.0 -25.97 59.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 111.011 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.36 -27.89 60.84 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.509 1.131 . . . . 0.0 110.966 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -85.57 -20.87 28.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 0.76 . . . . 0.0 109.271 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 5.2 tpp . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 111.021 179.998 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.14 -23.53 38.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.461 1.1 . . . . 0.0 109.269 -179.964 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 25.5 m-85 -69.37 -26.68 64.78 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 110.972 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -85.09 -22.23 29.01 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.14 . . . . 0.0 109.294 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.22 -28.44 59.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.258 -179.957 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -63.15 -33.91 76.49 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.542 1.151 . . . . 0.0 110.993 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 33.7 t80 -75.07 -26.12 59.13 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 110.943 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.33 -27.82 61.02 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.503 1.127 . . . . 0.0 111.05 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -85.48 -20.87 29.07 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.46 0.741 . . . . 0.0 109.369 179.928 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.565 1.166 . . . . 0.0 111.004 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.354 -0.61 . . . . 0.0 109.354 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 12.0 mttt -76.37 -24.01 54.13 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.458 1.099 . . . . 0.0 109.324 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -56.87 -27.76 60.9 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 110.961 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 -85.15 -21.77 29.09 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.548 1.155 . . . . 0.0 109.306 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 3.5 mmmt -75.25 -28.7 59.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 109.316 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -62.83 -33.87 76.13 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.568 1.168 . . . . 0.0 111.028 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 2.5 t80 -75.08 -26.05 59.04 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.102 . . . . 0.0 111.0 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.24 -27.88 61.09 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.552 1.157 . . . . 0.0 111.025 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 3.6 mp -85.55 -20.92 28.88 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.535 0.785 . . . . 0.0 109.309 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 8.0 ttm . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.565 1.166 . . . . 0.0 111.037 179.949 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -64.89 -11.57 39.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.129 . . . . 0.0 109.322 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 6.9 m-85 -75.05 -26.79 59.67 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.445 1.091 . . . . 0.0 110.966 -179.95 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 8.3 t70 -85.05 -22.19 29.09 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.504 1.127 . . . . 0.0 109.363 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 21.3 tttp -75.22 -28.97 60.14 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.517 1.135 . . . . 0.0 109.32 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 -62.63 -33.96 76.08 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.449 1.093 . . . . 0.0 110.971 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 18.4 m-85 -75.06 -25.92 59.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.109 . . . . 0.0 111.055 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.4 -27.88 60.78 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.486 1.116 . . . . 0.0 110.933 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 4.8 mp -85.6 -20.81 28.96 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.482 0.754 . . . . 0.0 109.26 -179.945 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 24.0 ttp . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.566 1.166 . . . . 0.0 110.971 180.0 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 109.345 -0.613 . . . . 0.0 109.345 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.2 mttp -71.89 -21.98 61.57 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.122 . . . . 0.0 109.309 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -71.04 -26.42 63.09 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.459 1.099 . . . . 0.0 111.028 179.953 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -85.17 -22.2 28.88 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.584 1.178 . . . . 0.0 109.326 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -75.32 -28.67 59.75 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.471 1.107 . . . . 0.0 109.227 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -61.92 -34.5 76.18 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.443 1.089 . . . . 0.0 111.005 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -75.48 -25.02 56.99 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 110.998 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.17 -28.79 59.6 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.577 1.173 . . . . 0.0 111.028 179.946 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.532 ' C ' ' CD1' ' A' ' 9' ' ' LEU . 0.0 OUTLIER -85.51 -20.77 29.17 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.524 0.779 . . . . 0.0 109.301 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' MET . . . . . 0.429 ' N ' HD13 ' A' ' 9' ' ' LEU . 3.0 mmt . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 110.977 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 8.5 mtpt -69.48 -23.49 63.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.451 1.095 . . . . 0.0 109.372 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 5.7 m-85 -68.07 -26.32 65.79 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.55 1.157 . . . . 0.0 110.954 -179.958 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -85.14 -22.2 28.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.102 . . . . 0.0 109.259 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.23 -28.94 60.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 109.273 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -62.38 -34.09 76.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 110.962 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 60.8 t80 -74.97 -25.99 59.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.146 . . . . 0.0 110.956 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.22 -28.05 60.82 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.464 1.102 . . . . 0.0 110.982 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 3.1 mt -85.55 -20.82 29.04 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 0.789 . . . . 0.0 109.275 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 3.0 mmt . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 111.009 179.974 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.352 0 N-CA-C 109.263 -0.643 . . . . 0.0 109.263 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.426 ' HA ' ' CG ' ' A' ' 5' ' ' LYS . 0.2 OUTLIER -65.29 -12.07 47.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 109.354 -179.973 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . 0.43 ' O ' ' CD1' ' A' ' 6' ' ' PHE . 2.1 m-85 -56.82 -43.46 81.07 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.472 1.107 . . . . 0.0 110.972 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -85.52 -14.85 44.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 109.291 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . 0.426 ' CG ' ' HA ' ' A' ' 2' ' ' LYS . 17.8 mttm -75.14 -15.63 60.57 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.496 1.123 . . . . 0.0 109.269 -179.949 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.457 ' CD1' ' N ' ' A' ' 7' ' ' TYR . 2.9 p90 -54.81 -35.4 63.84 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.567 1.167 . . . . 0.0 111.002 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.457 ' N ' ' CD1' ' A' ' 6' ' ' PHE . 13.2 t80 -75.18 -25.95 58.67 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.533 1.146 . . . . 0.0 111.029 179.921 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.4 -28.1 60.4 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.45 1.094 . . . . 0.0 110.981 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -85.47 -20.77 29.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 0.788 . . . . 0.0 109.337 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.538 1.149 . . . . 0.0 111.051 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . 0.614 ' CB ' ' CE2' ' A' ' 3' ' ' PHE . . . . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 71.6 mmtt -84.98 -23.21 28.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.113 . . . . 0.0 109.29 -179.926 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . 0.614 ' CE2' ' CB ' ' A' ' 1' ' ' ALA . 40.3 p90 -71.15 -26.23 62.9 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.495 1.122 . . . . 0.0 111.045 179.927 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 38.6 t0 -85.22 -22.35 28.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.256 -179.95 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.22 -28.73 60.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 109.345 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -62.17 -34.31 76.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 111.025 179.933 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.401 ' O ' ' HG3' ' A' ' 10' ' ' MET . 22.0 m-85 -75.05 -25.68 58.84 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.439 1.087 . . . . 0.0 111.059 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -77.32 -26.45 61.56 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.437 1.086 . . . . 0.0 110.96 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -85.4 -22.9 28.17 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.523 0.778 . . . . 0.0 109.279 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' MET . . . . . 0.401 ' HG3' ' O ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 110.992 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -65.04 -20.98 66.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.305 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . 0.461 ' O ' ' CD1' ' A' ' 6' ' ' PHE . 9.3 m-85 -59.48 -38.76 81.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.555 1.159 . . . . 0.0 111.023 179.957 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -85.56 -18.29 33.82 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.552 1.157 . . . . 0.0 109.27 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -75.24 -14.48 60.52 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.555 1.16 . . . . 0.0 109.292 -179.964 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.474 ' CE1' ' HB2' ' A' ' 7' ' ' TYR . 2.6 p90 -54.57 -35.35 63.2 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 110.928 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.474 ' HB2' ' CE1' ' A' ' 6' ' ' PHE . 3.9 t80 -75.28 -26.01 58.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 111.016 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.48 -27.89 60.6 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.53 1.144 . . . . 0.0 111.047 179.939 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 4.6 tp -85.57 -20.86 28.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 0.74 . . . . 0.0 109.228 -179.906 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 3.4 tpt . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 111.066 179.968 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.257 -0.645 . . . . 0.0 109.257 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.76 -28.1 68.79 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.46 1.1 . . . . 0.0 109.304 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -63.33 -30.34 71.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.14 . . . . 0.0 111.007 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 7.8 t0 -85.14 -21.06 29.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.544 1.152 . . . . 0.0 109.336 179.943 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 20.2 tttt -75.31 -23.31 57.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 109.309 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -56.24 -40.86 74.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.568 1.168 . . . . 0.0 111.043 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 2.1 t80 -70.08 -26.04 63.81 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.486 1.116 . . . . 0.0 111.023 179.951 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.29 -27.71 61.3 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.518 1.136 . . . . 0.0 110.917 -179.938 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -85.54 -20.94 28.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.548 0.793 . . . . 0.0 109.298 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 2.8 ttt . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.135 . . . . 0.0 110.989 179.939 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.348 -0.612 . . . . 0.0 109.348 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.05 -29.79 70.2 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.545 1.153 . . . . 0.0 109.308 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -63.26 -30.2 71.39 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.13 . . . . 0.0 110.996 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 6.9 t70 -85.15 -21.17 29.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.3 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 6.3 mmtp -75.27 -23.41 57.44 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.546 1.154 . . . . 0.0 109.286 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -56.33 -40.88 75.14 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.127 . . . . 0.0 110.948 -179.939 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 6.1 m-85 -70.13 -25.98 63.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 111.042 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.33 -27.68 61.27 Favored Glycine 0 CA--C 1.531 1.071 0 O-C-N 124.481 1.113 . . . . 0.0 110.959 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -85.47 -20.99 28.9 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 0.783 . . . . 0.0 109.286 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.4 tmt? . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.502 1.126 . . . . 0.0 110.976 -179.965 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.33 -0.619 . . . . 0.0 109.33 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.412 ' HG2' ' N ' ' A' ' 3' ' ' PHE . 0.0 OUTLIER -71.95 -29.99 64.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.332 -179.972 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . 0.412 ' N ' ' HG2' ' A' ' 2' ' ' LYS . 5.4 m-85 -66.38 -29.48 69.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.144 . . . . 0.0 111.014 179.935 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -85.12 -21.64 29.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.322 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.39 -23.62 57.1 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.455 1.097 . . . . 0.0 109.323 179.922 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -56.2 -40.86 74.66 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 110.987 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -70.07 -26.07 63.84 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 111.019 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.29 -27.72 61.29 Favored Glycine 0 CA--C 1.531 1.087 0 O-C-N 124.485 1.116 . . . . 0.0 110.946 -179.942 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -85.53 -20.89 28.95 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.564 0.802 . . . . 0.0 109.304 179.954 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.532 1.145 . . . . 0.0 110.957 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.355 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.0 -2.89 57.48 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.476 1.11 . . . . 0.0 109.337 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -72.91 -39.36 66.38 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.494 1.121 . . . . 0.0 110.944 -179.937 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -85.19 -16.86 38.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.575 1.172 . . . . 0.0 109.302 -179.937 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 30.6 mmtm -75.37 -19.03 59.8 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.548 1.155 . . . . 0.0 109.315 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -58.75 -41.02 85.54 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.43 1.082 . . . . 0.0 110.966 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -70.04 -26.12 63.89 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.42 1.075 . . . . 0.0 110.982 -179.963 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.24 -27.72 61.38 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.483 1.114 . . . . 0.0 110.971 -179.93 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -85.52 -20.9 28.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.458 0.74 . . . . 0.0 109.292 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.125 . . . . 0.0 110.988 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.1 tmtp? -81.28 -23.64 37.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.118 . . . . 0.0 109.256 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 5.8 m-85 -67.39 -30.4 70.17 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.49 1.119 . . . . 0.0 110.989 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -85.12 -21.03 29.45 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.494 1.121 . . . . 0.0 109.283 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -75.39 -23.57 57.1 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.127 . . . . 0.0 109.301 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -55.89 -41.24 74.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.444 1.09 . . . . 0.0 110.972 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 2.6 t80 -64.43 -31.17 72.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 110.961 -179.886 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -78.03 -24.62 63.71 Favored Glycine 0 CA--C 1.529 0.911 0 O-C-N 124.485 1.115 . . . . 0.0 111.046 179.932 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -74.72 -30.22 61.45 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.442 0.731 . . . . 0.0 109.269 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 6.0 ptm . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 111.005 179.987 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 4.8 mmtt . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -67.62 -26.51 66.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.575 1.172 . . . . 0.0 111.034 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 61.5 t0 -85.13 -22.2 28.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 0.0 109.28 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 23.7 mmtt -75.25 -28.59 59.92 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.2 m-85 -62.77 -33.93 76.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.143 . . . . 0.0 111.009 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 9.0 m-85 -75.12 -26.01 58.89 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.49 1.119 . . . . 0.0 110.9 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.31 -27.88 60.97 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.455 1.097 . . . . 0.0 111.037 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 19.1 tp -85.54 -20.88 28.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.573 0.808 . . . . 0.0 109.291 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.547 1.154 . . . . 0.0 111.014 -179.952 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 5.7 m-85 -68.34 -26.13 65.45 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.464 1.103 . . . . 0.0 110.991 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -85.15 -22.43 28.83 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 109.286 -179.942 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -75.28 -28.83 59.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.14 . . . . 0.0 109.313 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -62.49 -34.04 76.06 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.415 1.072 . . . . 0.0 110.973 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -75.09 -25.91 58.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 110.966 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.32 -27.92 60.87 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.473 1.108 . . . . 0.0 111.001 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.601 ' O ' HD12 ' A' ' 9' ' ' LEU . 0.1 OUTLIER -85.5 -20.85 29.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.559 0.8 . . . . 0.0 109.318 179.987 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.2 mmt . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.527 1.142 . . . . 0.0 111.0 179.995 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 51.1 m-85 -67.12 -26.6 66.76 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 111.009 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -85.09 -22.16 29.03 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.519 1.137 . . . . 0.0 109.321 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.23 -28.67 60.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.558 1.161 . . . . 0.0 109.336 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -62.63 -34.01 76.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 110.992 179.934 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 15.8 m-85 -75.05 -26.01 59.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.132 . . . . 0.0 111.0 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.25 -27.9 61.04 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.498 1.124 . . . . 0.0 111.025 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.8 mt -85.52 -20.95 28.87 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.567 0.804 . . . . 0.0 109.27 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.564 1.165 . . . . 0.0 110.99 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.2 mptt . . . . . 0 N--CA 1.454 -0.263 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -66.46 -26.56 67.26 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.535 1.147 . . . . 0.0 111.043 179.942 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 4' ' ' ASP . . . . . 0.447 ' OD1' ' N ' ' A' ' 5' ' ' LYS . 2.3 p-10 -85.1 -22.29 28.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.447 1.092 . . . . 0.0 109.348 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 5' ' ' LYS . . . . . 0.447 ' N ' ' OD1' ' A' ' 4' ' ' ASP . 8.1 tttt -75.24 -29.33 60.19 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.529 1.143 . . . . 0.0 109.26 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.1 m-85 -62.35 -33.99 75.79 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.565 1.165 . . . . 0.0 110.962 -179.929 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -75.04 -25.95 59.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.546 1.153 . . . . 0.0 111.008 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.35 -27.96 60.74 Favored Glycine 0 CA--C 1.531 1.072 0 O-C-N 124.481 1.113 . . . . 0.0 110.96 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -85.45 -20.85 29.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.573 0.808 . . . . 0.0 109.361 179.941 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 4.3 mmt . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.522 1.139 . . . . 0.0 111.016 179.977 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.8 pttp . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 109.278 -0.638 . . . . 0.0 109.278 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 27.7 p90 -67.23 -26.3 66.52 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.542 1.151 . . . . 0.0 110.956 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -85.18 -22.19 28.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.564 1.165 . . . . 0.0 109.331 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 23.8 mttt -75.22 -28.55 59.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.12 . . . . 0.0 109.255 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 -62.83 -34.1 76.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 110.941 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -75.03 -25.99 59.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.538 1.149 . . . . 0.0 110.995 -179.935 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.32 -27.84 61.01 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.512 1.132 . . . . 0.0 111.033 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.8 mp -85.58 -20.86 28.93 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.5 0.765 . . . . 0.0 109.309 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.327 -0.409 0 O-C-N 124.491 1.12 . . . . 0.0 111.004 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.236 -0.653 . . . . 0.0 109.236 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -75.02 -26.36 59.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 111.014 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -85.09 -22.38 28.95 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.454 1.096 . . . . 0.0 109.276 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 11.0 tptt -75.14 -29.03 60.39 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.589 1.181 . . . . 0.0 109.351 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -62.42 -34.02 75.94 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.463 1.102 . . . . 0.0 111.022 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 6.9 m-85 -75.06 -25.93 59.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.445 1.091 . . . . 0.0 111.007 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.38 -27.87 60.83 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.431 1.082 . . . . 0.0 110.968 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.7 mm? -85.59 -20.85 28.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 0.769 . . . . 0.0 109.258 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.963 -179.957 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.356 0 N-CA-C 109.339 -0.615 . . . . 0.0 109.339 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 54.5 p90 -54.91 -27.13 40.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.959 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 4' ' ' ASP . . . . . 0.449 ' OD1' ' N ' ' A' ' 5' ' ' LYS . 1.6 p-10 -85.11 -21.98 29.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.149 . . . . 0.0 109.315 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 5' ' ' LYS . . . . . 0.449 ' N ' ' OD1' ' A' ' 4' ' ' ASP . 0.1 OUTLIER -75.19 -29.61 60.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 109.285 179.981 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 4.3 m-85 -62.21 -33.95 75.55 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.549 1.156 . . . . 0.0 110.964 -179.944 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 85.8 t80 -75.0 -25.97 59.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 111.011 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.36 -27.89 60.84 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.509 1.131 . . . . 0.0 110.966 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -85.57 -20.87 28.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 0.76 . . . . 0.0 109.271 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 5.2 tpp . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 111.021 179.998 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.269 -0.641 . . . . 0.0 109.269 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 25.5 m-85 -69.37 -26.68 64.78 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 110.972 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -85.09 -22.23 29.01 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.14 . . . . 0.0 109.294 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.22 -28.44 59.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.258 -179.957 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -63.15 -33.91 76.49 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.542 1.151 . . . . 0.0 110.993 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 33.7 t80 -75.07 -26.12 59.13 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 110.943 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.33 -27.82 61.02 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.503 1.127 . . . . 0.0 111.05 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -85.48 -20.87 29.07 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.46 0.741 . . . . 0.0 109.369 179.928 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.565 1.166 . . . . 0.0 111.004 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 12.0 mttt . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -56.87 -27.76 60.9 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 110.961 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 -85.15 -21.77 29.09 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.548 1.155 . . . . 0.0 109.306 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 3.5 mmmt -75.25 -28.7 59.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 109.316 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -62.83 -33.87 76.13 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.568 1.168 . . . . 0.0 111.028 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 2.5 t80 -75.08 -26.05 59.04 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.102 . . . . 0.0 111.0 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.24 -27.88 61.09 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.552 1.157 . . . . 0.0 111.025 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 3.6 mp -85.55 -20.92 28.88 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.535 0.785 . . . . 0.0 109.309 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 8.0 ttm . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.565 1.166 . . . . 0.0 111.037 179.949 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.322 -0.622 . . . . 0.0 109.322 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 6.9 m-85 -75.05 -26.79 59.67 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.445 1.091 . . . . 0.0 110.966 -179.95 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 8.3 t70 -85.05 -22.19 29.09 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.504 1.127 . . . . 0.0 109.363 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 21.3 tttp -75.22 -28.97 60.14 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.517 1.135 . . . . 0.0 109.32 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 -62.63 -33.96 76.08 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.449 1.093 . . . . 0.0 110.971 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 18.4 m-85 -75.06 -25.92 59.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.109 . . . . 0.0 111.055 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.4 -27.88 60.78 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.486 1.116 . . . . 0.0 110.933 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 4.8 mp -85.6 -20.81 28.96 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.482 0.754 . . . . 0.0 109.26 -179.945 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 24.0 ttp . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.566 1.166 . . . . 0.0 110.971 180.0 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.2 mttp . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -71.04 -26.42 63.09 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.459 1.099 . . . . 0.0 111.028 179.953 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -85.17 -22.2 28.88 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.584 1.178 . . . . 0.0 109.326 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -75.32 -28.67 59.75 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.471 1.107 . . . . 0.0 109.227 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -61.92 -34.5 76.18 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.443 1.089 . . . . 0.0 111.005 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -75.48 -25.02 56.99 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 110.998 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.17 -28.79 59.6 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.577 1.173 . . . . 0.0 111.028 179.946 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.974 ' O ' HD22 ' A' ' 9' ' ' LEU . 0.0 OUTLIER -85.51 -20.77 29.17 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.524 0.779 . . . . 0.0 109.301 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 10' ' ' MET . . . . . 0.765 ' N ' HD13 ' A' ' 9' ' ' LEU . 3.0 mmt . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 110.977 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 8.5 mtpt . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 109.372 -0.603 . . . . 0.0 109.372 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 5.7 m-85 -68.07 -26.32 65.79 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.55 1.157 . . . . 0.0 110.954 -179.958 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -85.14 -22.2 28.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.102 . . . . 0.0 109.259 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.23 -28.94 60.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 109.273 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -62.38 -34.09 76.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 110.962 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 60.8 t80 -74.97 -25.99 59.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.146 . . . . 0.0 110.956 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.22 -28.05 60.82 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.464 1.102 . . . . 0.0 110.982 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 3.1 mt -85.55 -20.82 29.04 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 0.789 . . . . 0.0 109.275 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 3.0 mmt . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 111.009 179.974 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 2' ' ' LYS . . . . . 0.419 ' HA ' ' CG ' ' A' ' 5' ' ' LYS . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.366 0 N-CA-C 109.354 -0.61 . . . . 0.0 109.354 . . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 3' ' ' PHE . . . . . 0.43 ' O ' ' CD1' ' A' ' 6' ' ' PHE . 2.1 m-85 -56.82 -43.46 81.07 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.472 1.107 . . . . 0.0 110.972 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -85.52 -14.85 44.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 109.291 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 5' ' ' LYS . . . . . 0.419 ' CG ' ' HA ' ' A' ' 2' ' ' LYS . 17.8 mttm -75.14 -15.63 60.57 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.496 1.123 . . . . 0.0 109.269 -179.949 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.457 ' CD1' ' N ' ' A' ' 7' ' ' TYR . 2.9 p90 -54.81 -35.4 63.84 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.567 1.167 . . . . 0.0 111.002 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.457 ' N ' ' CD1' ' A' ' 6' ' ' PHE . 13.2 t80 -75.18 -25.95 58.67 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.533 1.146 . . . . 0.0 111.029 179.921 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.4 -28.1 60.4 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.45 1.094 . . . . 0.0 110.981 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -85.47 -20.77 29.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 0.788 . . . . 0.0 109.337 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.538 1.149 . . . . 0.0 111.051 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 71.6 mmtt . . . . . 0 N--CA 1.452 -0.348 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 40.3 p90 -71.15 -26.23 62.9 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.495 1.122 . . . . 0.0 111.045 179.927 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 38.6 t0 -85.22 -22.35 28.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.256 -179.95 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.22 -28.73 60.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 109.345 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -62.17 -34.31 76.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 111.025 179.933 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.401 ' O ' ' HG3' ' A' ' 10' ' ' MET . 22.0 m-85 -75.05 -25.68 58.84 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.439 1.087 . . . . 0.0 111.059 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -77.32 -26.45 61.56 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.437 1.086 . . . . 0.0 110.96 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -85.4 -22.9 28.17 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.523 0.778 . . . . 0.0 109.279 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 10' ' ' MET . . . . . 0.401 ' HG3' ' O ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 110.992 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 3' ' ' PHE . . . . . 0.461 ' O ' ' CD1' ' A' ' 6' ' ' PHE . 9.3 m-85 -59.48 -38.76 81.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.555 1.159 . . . . 0.0 111.023 179.957 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -85.56 -18.29 33.82 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.552 1.157 . . . . 0.0 109.27 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -75.24 -14.48 60.52 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.555 1.16 . . . . 0.0 109.292 -179.964 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.475 ' CE1' ' HB2' ' A' ' 7' ' ' TYR . 2.6 p90 -54.57 -35.35 63.2 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 110.928 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.475 ' HB2' ' CE1' ' A' ' 6' ' ' PHE . 3.9 t80 -75.28 -26.01 58.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 111.016 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.48 -27.89 60.6 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.53 1.144 . . . . 0.0 111.047 179.939 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 4.6 tp -85.57 -20.86 28.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 0.74 . . . . 0.0 109.228 -179.906 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 3.4 tpt . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 111.066 179.968 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.359 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -63.33 -30.34 71.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.14 . . . . 0.0 111.007 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 7.8 t0 -85.14 -21.06 29.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.544 1.152 . . . . 0.0 109.336 179.943 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 20.2 tttt -75.31 -23.31 57.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 109.309 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -56.24 -40.86 74.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.568 1.168 . . . . 0.0 111.043 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 2.1 t80 -70.08 -26.04 63.81 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.486 1.116 . . . . 0.0 111.023 179.951 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.29 -27.71 61.3 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.518 1.136 . . . . 0.0 110.917 -179.938 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -85.54 -20.94 28.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.548 0.793 . . . . 0.0 109.298 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 2.8 ttt . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.135 . . . . 0.0 110.989 179.939 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -63.26 -30.2 71.39 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.13 . . . . 0.0 110.996 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 6.9 t70 -85.15 -21.17 29.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.3 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 6.3 mmtp -75.27 -23.41 57.44 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.546 1.154 . . . . 0.0 109.286 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -56.33 -40.88 75.14 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.127 . . . . 0.0 110.948 -179.939 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 6.1 m-85 -70.13 -25.98 63.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 111.042 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.33 -27.68 61.27 Favored Glycine 0 CA--C 1.531 1.071 0 O-C-N 124.481 1.113 . . . . 0.0 110.959 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.635 ' O ' HD12 ' A' ' 9' ' ' LEU . 0.1 OUTLIER -85.47 -20.99 28.9 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 0.783 . . . . 0.0 109.286 179.951 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.4 tmt? . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.502 1.126 . . . . 0.0 110.976 -179.965 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 2' ' ' LYS . . . . . 0.412 ' HG2' ' N ' ' A' ' 3' ' ' PHE . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.332 -0.618 . . . . 0.0 109.332 . . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 3' ' ' PHE . . . . . 0.412 ' N ' ' HG2' ' A' ' 2' ' ' LYS . 5.4 m-85 -66.38 -29.48 69.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.144 . . . . 0.0 111.014 179.935 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -85.12 -21.64 29.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.322 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.39 -23.62 57.1 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.455 1.097 . . . . 0.0 109.323 179.922 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -56.2 -40.86 74.66 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 110.987 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -70.07 -26.07 63.84 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 111.019 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.29 -27.72 61.29 Favored Glycine 0 CA--C 1.531 1.087 0 O-C-N 124.485 1.116 . . . . 0.0 110.946 -179.942 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -85.53 -20.89 28.95 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.564 0.802 . . . . 0.0 109.304 179.954 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.532 1.145 . . . . 0.0 110.957 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -72.91 -39.36 66.38 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.494 1.121 . . . . 0.0 110.944 -179.937 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -85.19 -16.86 38.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.575 1.172 . . . . 0.0 109.302 -179.937 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 30.6 mmtm -75.37 -19.03 59.8 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.548 1.155 . . . . 0.0 109.315 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -58.75 -41.02 85.54 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.43 1.082 . . . . 0.0 110.966 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -70.04 -26.12 63.89 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.42 1.075 . . . . 0.0 110.982 -179.963 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.24 -27.72 61.38 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.483 1.114 . . . . 0.0 110.971 -179.93 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.656 ' O ' HD12 ' A' ' 9' ' ' LEU . 0.1 OUTLIER -85.52 -20.9 28.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.458 0.74 . . . . 0.0 109.292 -179.986 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.125 . . . . 0.0 110.988 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.1 tmtp? . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 109.256 -0.646 . . . . 0.0 109.256 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 5.8 m-85 -67.39 -30.4 70.17 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.49 1.119 . . . . 0.0 110.989 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -85.12 -21.03 29.45 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.494 1.121 . . . . 0.0 109.283 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -75.39 -23.57 57.1 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.127 . . . . 0.0 109.301 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -55.89 -41.24 74.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.444 1.09 . . . . 0.0 110.972 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 2.6 t80 -64.43 -31.17 72.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 110.961 -179.886 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -78.03 -24.62 63.71 Favored Glycine 0 CA--C 1.529 0.911 0 O-C-N 124.485 1.115 . . . . 0.0 111.046 179.932 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -74.72 -30.22 61.45 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.442 0.731 . . . . 0.0 109.269 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 6.0 ptm . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 111.005 179.987 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.354 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 4.8 mmtt -84.84 -23.69 28.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 109.297 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -67.62 -26.51 66.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.575 1.172 . . . . 0.0 111.034 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 61.5 t0 -85.13 -22.2 28.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 0.0 109.28 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 23.7 mmtt -75.25 -28.59 59.92 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.2 m-85 -62.77 -33.93 76.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.143 . . . . 0.0 111.009 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 9.0 m-85 -75.12 -26.01 58.89 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.49 1.119 . . . . 0.0 110.9 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.31 -27.88 60.97 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.455 1.097 . . . . 0.0 111.037 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 19.1 tp -85.54 -20.88 28.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.573 0.808 . . . . 0.0 109.291 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.547 1.154 . . . . 0.0 111.014 -179.952 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.387 0 N-CA-C 109.333 -0.618 . . . . 0.0 109.333 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.02 -23.21 28.73 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.479 1.112 . . . . 0.0 109.313 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 5.7 m-85 -68.34 -26.13 65.45 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.464 1.103 . . . . 0.0 110.991 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -85.15 -22.43 28.83 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 109.286 -179.942 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -75.28 -28.83 59.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.14 . . . . 0.0 109.313 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -62.49 -34.04 76.06 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.415 1.072 . . . . 0.0 110.973 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -75.09 -25.91 58.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 110.966 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.32 -27.92 60.87 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.473 1.108 . . . . 0.0 111.001 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.601 ' O ' HD12 ' A' ' 9' ' ' LEU . 0.1 OUTLIER -85.5 -20.85 29.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.559 0.8 . . . . 0.0 109.318 179.987 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.2 mmt . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.527 1.142 . . . . 0.0 111.0 179.995 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.9 -23.58 28.84 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.285 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 51.1 m-85 -67.12 -26.6 66.76 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 111.009 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -85.09 -22.16 29.03 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.519 1.137 . . . . 0.0 109.321 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.23 -28.67 60.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.558 1.161 . . . . 0.0 109.336 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -62.63 -34.01 76.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 110.992 179.934 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 15.8 m-85 -75.05 -26.01 59.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.132 . . . . 0.0 111.0 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.25 -27.9 61.04 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.498 1.124 . . . . 0.0 111.025 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.8 mt -85.52 -20.95 28.87 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.567 0.804 . . . . 0.0 109.27 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.564 1.165 . . . . 0.0 110.99 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.2 mptt -84.99 -16.0 42.31 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 109.343 179.946 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -66.46 -26.56 67.26 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.535 1.147 . . . . 0.0 111.043 179.942 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 0.447 ' OD1' ' N ' ' A' ' 5' ' ' LYS . 2.3 p-10 -85.1 -22.29 28.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.447 1.092 . . . . 0.0 109.348 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 5' ' ' LYS . . . . . 0.447 ' N ' ' OD1' ' A' ' 4' ' ' ASP . 8.1 tttt -75.24 -29.33 60.19 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.529 1.143 . . . . 0.0 109.26 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.1 m-85 -62.35 -33.99 75.79 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.565 1.165 . . . . 0.0 110.962 -179.929 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -75.04 -25.95 59.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.546 1.153 . . . . 0.0 111.008 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.35 -27.96 60.74 Favored Glycine 0 CA--C 1.531 1.072 0 O-C-N 124.481 1.113 . . . . 0.0 110.96 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -85.45 -20.85 29.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.573 0.808 . . . . 0.0 109.361 179.941 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 4.3 mmt . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.522 1.139 . . . . 0.0 111.016 179.977 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.745 ' HB1' ' CE2' ' A' ' 3' ' ' PHE . . . . . . . . 0 N--CA 1.452 -0.37 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.8 pttp -84.17 -28.07 27.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.474 1.109 . . . . 0.0 109.278 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' PHE . . . . . 0.745 ' CE2' ' HB1' ' A' ' 1' ' ' ALA . 27.7 p90 -67.23 -26.3 66.52 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.542 1.151 . . . . 0.0 110.956 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -85.18 -22.19 28.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.564 1.165 . . . . 0.0 109.331 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 23.8 mttt -75.22 -28.55 59.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.12 . . . . 0.0 109.255 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 -62.83 -34.1 76.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 110.941 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -75.03 -25.99 59.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.538 1.149 . . . . 0.0 110.995 -179.935 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.32 -27.84 61.01 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.512 1.132 . . . . 0.0 111.033 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.8 mp -85.58 -20.86 28.93 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.5 0.765 . . . . 0.0 109.309 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.327 -0.409 0 O-C-N 124.491 1.12 . . . . 0.0 111.004 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.269 -0.641 . . . . 0.0 109.269 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.11 -19.56 34.04 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 109.236 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -75.02 -26.36 59.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 111.014 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -85.09 -22.38 28.95 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.454 1.096 . . . . 0.0 109.276 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 11.0 tptt -75.14 -29.03 60.39 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.589 1.181 . . . . 0.0 109.351 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -62.42 -34.02 75.94 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.463 1.102 . . . . 0.0 111.022 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 6.9 m-85 -75.06 -25.93 59.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.445 1.091 . . . . 0.0 111.007 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.38 -27.87 60.83 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.431 1.082 . . . . 0.0 110.968 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.7 mm? -85.59 -20.85 28.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 0.769 . . . . 0.0 109.258 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.963 -179.957 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.465 ' H2 ' ' HD1' ' A' ' 3' ' ' PHE . . . . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.322 -0.622 . . . . 0.0 109.322 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.09 -26.98 26.59 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.454 1.096 . . . . 0.0 109.339 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' PHE . . . . . 0.465 ' HD1' ' H2 ' ' A' ' 1' ' ' ALA . 54.5 p90 -54.91 -27.13 40.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.959 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 0.449 ' OD1' ' N ' ' A' ' 5' ' ' LYS . 1.6 p-10 -85.11 -21.98 29.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.149 . . . . 0.0 109.315 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' LYS . . . . . 0.449 ' N ' ' OD1' ' A' ' 4' ' ' ASP . 0.1 OUTLIER -75.19 -29.61 60.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 109.285 179.981 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 4.3 m-85 -62.21 -33.95 75.55 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.549 1.156 . . . . 0.0 110.964 -179.944 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 85.8 t80 -75.0 -25.97 59.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 111.011 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.36 -27.89 60.84 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.509 1.131 . . . . 0.0 110.966 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -85.57 -20.87 28.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 0.76 . . . . 0.0 109.271 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 5.2 tpp . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 111.021 179.998 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.14 -23.53 38.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.461 1.1 . . . . 0.0 109.269 -179.964 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 25.5 m-85 -69.37 -26.68 64.78 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 110.972 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -85.09 -22.23 29.01 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.14 . . . . 0.0 109.294 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.22 -28.44 59.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.258 -179.957 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -63.15 -33.91 76.49 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.542 1.151 . . . . 0.0 110.993 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 33.7 t80 -75.07 -26.12 59.13 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 110.943 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.33 -27.82 61.02 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.503 1.127 . . . . 0.0 111.05 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -85.48 -20.87 29.07 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.46 0.741 . . . . 0.0 109.369 179.928 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.565 1.166 . . . . 0.0 111.004 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.354 -0.61 . . . . 0.0 109.354 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 12.0 mttt -76.37 -24.01 54.13 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.458 1.099 . . . . 0.0 109.324 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -56.87 -27.76 60.9 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 110.961 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 -85.15 -21.77 29.09 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.548 1.155 . . . . 0.0 109.306 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 3.5 mmmt -75.25 -28.7 59.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 109.316 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -62.83 -33.87 76.13 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.568 1.168 . . . . 0.0 111.028 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 2.5 t80 -75.08 -26.05 59.04 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.102 . . . . 0.0 111.0 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.24 -27.88 61.09 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.552 1.157 . . . . 0.0 111.025 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 3.6 mp -85.55 -20.92 28.88 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.535 0.785 . . . . 0.0 109.309 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 8.0 ttm . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.565 1.166 . . . . 0.0 111.037 179.949 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -64.89 -11.57 39.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.129 . . . . 0.0 109.322 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 6.9 m-85 -75.05 -26.79 59.67 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.445 1.091 . . . . 0.0 110.966 -179.95 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 8.3 t70 -85.05 -22.19 29.09 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.504 1.127 . . . . 0.0 109.363 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 21.3 tttp -75.22 -28.97 60.14 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.517 1.135 . . . . 0.0 109.32 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 -62.63 -33.96 76.08 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.449 1.093 . . . . 0.0 110.971 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 18.4 m-85 -75.06 -25.92 59.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.109 . . . . 0.0 111.055 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.4 -27.88 60.78 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.486 1.116 . . . . 0.0 110.933 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 4.8 mp -85.6 -20.81 28.96 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.482 0.754 . . . . 0.0 109.26 -179.945 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 24.0 ttp . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.566 1.166 . . . . 0.0 110.971 180.0 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 109.345 -0.613 . . . . 0.0 109.345 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.2 mttp -71.89 -21.98 61.57 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.122 . . . . 0.0 109.309 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -71.04 -26.42 63.09 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.459 1.099 . . . . 0.0 111.028 179.953 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -85.17 -22.2 28.88 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.584 1.178 . . . . 0.0 109.326 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -75.32 -28.67 59.75 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.471 1.107 . . . . 0.0 109.227 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -61.92 -34.5 76.18 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.443 1.089 . . . . 0.0 111.005 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -75.48 -25.02 56.99 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 110.998 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.17 -28.79 59.6 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.577 1.173 . . . . 0.0 111.028 179.946 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.974 ' O ' HD22 ' A' ' 9' ' ' LEU . 0.0 OUTLIER -85.51 -20.77 29.17 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.524 0.779 . . . . 0.0 109.301 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 10' ' ' MET . . . . . 0.765 ' N ' HD13 ' A' ' 9' ' ' LEU . 3.0 mmt . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 110.977 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 8.5 mtpt -69.48 -23.49 63.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.451 1.095 . . . . 0.0 109.372 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 5.7 m-85 -68.07 -26.32 65.79 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.55 1.157 . . . . 0.0 110.954 -179.958 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -85.14 -22.2 28.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.102 . . . . 0.0 109.259 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.23 -28.94 60.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 109.273 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -62.38 -34.09 76.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 110.962 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 60.8 t80 -74.97 -25.99 59.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.146 . . . . 0.0 110.956 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.22 -28.05 60.82 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.464 1.102 . . . . 0.0 110.982 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 3.1 mt -85.55 -20.82 29.04 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 0.789 . . . . 0.0 109.275 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 3.0 mmt . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 111.009 179.974 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.352 0 N-CA-C 109.263 -0.643 . . . . 0.0 109.263 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.419 ' HA ' ' CG ' ' A' ' 5' ' ' LYS . 0.2 OUTLIER -65.29 -12.07 47.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 109.354 -179.973 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 3' ' ' PHE . . . . . 0.43 ' O ' ' CD1' ' A' ' 6' ' ' PHE . 2.1 m-85 -56.82 -43.46 81.07 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.472 1.107 . . . . 0.0 110.972 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -85.52 -14.85 44.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 109.291 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 5' ' ' LYS . . . . . 0.419 ' CG ' ' HA ' ' A' ' 2' ' ' LYS . 17.8 mttm -75.14 -15.63 60.57 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.496 1.123 . . . . 0.0 109.269 -179.949 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.457 ' CD1' ' N ' ' A' ' 7' ' ' TYR . 2.9 p90 -54.81 -35.4 63.84 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.567 1.167 . . . . 0.0 111.002 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.457 ' N ' ' CD1' ' A' ' 6' ' ' PHE . 13.2 t80 -75.18 -25.95 58.67 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.533 1.146 . . . . 0.0 111.029 179.921 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.4 -28.1 60.4 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.45 1.094 . . . . 0.0 110.981 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -85.47 -20.77 29.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 0.788 . . . . 0.0 109.337 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.538 1.149 . . . . 0.0 111.051 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.93 ' HB1' ' CE2' ' A' ' 3' ' ' PHE . . . . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 71.6 mmtt -84.98 -23.21 28.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.113 . . . . 0.0 109.29 -179.926 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' PHE . . . . . 0.93 ' CE2' ' HB1' ' A' ' 1' ' ' ALA . 40.3 p90 -71.15 -26.23 62.9 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.495 1.122 . . . . 0.0 111.045 179.927 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 38.6 t0 -85.22 -22.35 28.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.256 -179.95 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.22 -28.73 60.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 109.345 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -62.17 -34.31 76.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 111.025 179.933 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.401 ' O ' ' HG3' ' A' ' 10' ' ' MET . 22.0 m-85 -75.05 -25.68 58.84 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.439 1.087 . . . . 0.0 111.059 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -77.32 -26.45 61.56 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.437 1.086 . . . . 0.0 110.96 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -85.4 -22.9 28.17 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.523 0.778 . . . . 0.0 109.279 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' MET . . . . . 0.401 ' HG3' ' O ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 110.992 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -65.04 -20.98 66.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.305 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 3' ' ' PHE . . . . . 0.461 ' O ' ' CD1' ' A' ' 6' ' ' PHE . 9.3 m-85 -59.48 -38.76 81.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.555 1.159 . . . . 0.0 111.023 179.957 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -85.56 -18.29 33.82 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.552 1.157 . . . . 0.0 109.27 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -75.24 -14.48 60.52 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.555 1.16 . . . . 0.0 109.292 -179.964 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.475 ' CE1' ' HB2' ' A' ' 7' ' ' TYR . 2.6 p90 -54.57 -35.35 63.2 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 110.928 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.475 ' HB2' ' CE1' ' A' ' 6' ' ' PHE . 3.9 t80 -75.28 -26.01 58.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 111.016 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.48 -27.89 60.6 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.53 1.144 . . . . 0.0 111.047 179.939 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 4.6 tp -85.57 -20.86 28.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 0.74 . . . . 0.0 109.228 -179.906 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 3.4 tpt . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 111.066 179.968 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.257 -0.645 . . . . 0.0 109.257 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.76 -28.1 68.79 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.46 1.1 . . . . 0.0 109.304 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -63.33 -30.34 71.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.14 . . . . 0.0 111.007 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 7.8 t0 -85.14 -21.06 29.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.544 1.152 . . . . 0.0 109.336 179.943 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 20.2 tttt -75.31 -23.31 57.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 109.309 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -56.24 -40.86 74.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.568 1.168 . . . . 0.0 111.043 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 2.1 t80 -70.08 -26.04 63.81 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.486 1.116 . . . . 0.0 111.023 179.951 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.29 -27.71 61.3 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.518 1.136 . . . . 0.0 110.917 -179.938 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -85.54 -20.94 28.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.548 0.793 . . . . 0.0 109.298 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 2.8 ttt . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.135 . . . . 0.0 110.989 179.939 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.348 -0.612 . . . . 0.0 109.348 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.05 -29.79 70.2 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.545 1.153 . . . . 0.0 109.308 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -63.26 -30.2 71.39 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.13 . . . . 0.0 110.996 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 6.9 t70 -85.15 -21.17 29.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.3 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 6.3 mmtp -75.27 -23.41 57.44 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.546 1.154 . . . . 0.0 109.286 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -56.33 -40.88 75.14 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.127 . . . . 0.0 110.948 -179.939 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 6.1 m-85 -70.13 -25.98 63.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 111.042 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.33 -27.68 61.27 Favored Glycine 0 CA--C 1.531 1.071 0 O-C-N 124.481 1.113 . . . . 0.0 110.959 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.635 ' O ' HD12 ' A' ' 9' ' ' LEU . 0.1 OUTLIER -85.47 -20.99 28.9 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 0.783 . . . . 0.0 109.286 179.951 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.4 tmt? . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.502 1.126 . . . . 0.0 110.976 -179.965 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.33 -0.619 . . . . 0.0 109.33 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.412 ' HG2' ' N ' ' A' ' 3' ' ' PHE . 0.0 OUTLIER -71.95 -29.99 64.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.332 -179.972 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 3' ' ' PHE . . . . . 0.412 ' N ' ' HG2' ' A' ' 2' ' ' LYS . 5.4 m-85 -66.38 -29.48 69.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.144 . . . . 0.0 111.014 179.935 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -85.12 -21.64 29.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.322 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.39 -23.62 57.1 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.455 1.097 . . . . 0.0 109.323 179.922 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -56.2 -40.86 74.66 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 110.987 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -70.07 -26.07 63.84 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 111.019 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.29 -27.72 61.29 Favored Glycine 0 CA--C 1.531 1.087 0 O-C-N 124.485 1.116 . . . . 0.0 110.946 -179.942 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -85.53 -20.89 28.95 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.564 0.802 . . . . 0.0 109.304 179.954 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.532 1.145 . . . . 0.0 110.957 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.355 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.0 -2.89 57.48 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.476 1.11 . . . . 0.0 109.337 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -72.91 -39.36 66.38 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.494 1.121 . . . . 0.0 110.944 -179.937 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -85.19 -16.86 38.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.575 1.172 . . . . 0.0 109.302 -179.937 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 30.6 mmtm -75.37 -19.03 59.8 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.548 1.155 . . . . 0.0 109.315 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -58.75 -41.02 85.54 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.43 1.082 . . . . 0.0 110.966 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -70.04 -26.12 63.89 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.42 1.075 . . . . 0.0 110.982 -179.963 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.24 -27.72 61.38 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.483 1.114 . . . . 0.0 110.971 -179.93 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.656 ' O ' HD12 ' A' ' 9' ' ' LEU . 0.1 OUTLIER -85.52 -20.9 28.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.458 0.74 . . . . 0.0 109.292 -179.986 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.125 . . . . 0.0 110.988 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.1 tmtp? -81.28 -23.64 37.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.118 . . . . 0.0 109.256 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 5.8 m-85 -67.39 -30.4 70.17 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.49 1.119 . . . . 0.0 110.989 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -85.12 -21.03 29.45 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.494 1.121 . . . . 0.0 109.283 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -75.39 -23.57 57.1 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.127 . . . . 0.0 109.301 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -55.89 -41.24 74.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.444 1.09 . . . . 0.0 110.972 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 2.6 t80 -64.43 -31.17 72.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 110.961 -179.886 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -78.03 -24.62 63.71 Favored Glycine 0 CA--C 1.529 0.911 0 O-C-N 124.485 1.115 . . . . 0.0 111.046 179.932 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -74.72 -30.22 61.45 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.442 0.731 . . . . 0.0 109.269 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 6.0 ptm . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 111.005 179.987 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 4.8 mmtt . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -67.62 -26.51 66.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.575 1.172 . . . . 0.0 111.034 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 61.5 t0 -85.13 -22.2 28.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 0.0 109.28 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 23.7 mmtt -75.25 -28.59 59.92 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.2 m-85 -62.77 -33.93 76.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.143 . . . . 0.0 111.009 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 9.0 m-85 -75.12 -26.01 58.89 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.49 1.119 . . . . 0.0 110.9 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.31 -27.88 60.97 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.455 1.097 . . . . 0.0 111.037 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 19.1 tp -85.54 -20.88 28.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.573 0.808 . . . . 0.0 109.291 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.547 1.154 . . . . 0.0 111.014 -179.952 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 5.7 m-85 -68.34 -26.13 65.45 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.464 1.103 . . . . 0.0 110.991 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -85.15 -22.43 28.83 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 109.286 -179.942 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -75.28 -28.83 59.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.14 . . . . 0.0 109.313 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -62.49 -34.04 76.06 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.415 1.072 . . . . 0.0 110.973 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -75.09 -25.91 58.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 110.966 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.32 -27.92 60.87 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.473 1.108 . . . . 0.0 111.001 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.601 ' O ' HD12 ' A' ' 9' ' ' LEU . 0.1 OUTLIER -85.5 -20.85 29.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.559 0.8 . . . . 0.0 109.318 179.987 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.2 mmt . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.527 1.142 . . . . 0.0 111.0 179.995 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 51.1 m-85 -67.12 -26.6 66.76 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 111.009 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -85.09 -22.16 29.03 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.519 1.137 . . . . 0.0 109.321 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.23 -28.67 60.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.558 1.161 . . . . 0.0 109.336 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -62.63 -34.01 76.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 110.992 179.934 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 15.8 m-85 -75.05 -26.01 59.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.132 . . . . 0.0 111.0 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.25 -27.9 61.04 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.498 1.124 . . . . 0.0 111.025 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.8 mt -85.52 -20.95 28.87 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.567 0.804 . . . . 0.0 109.27 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.564 1.165 . . . . 0.0 110.99 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.2 mptt . . . . . 0 N--CA 1.454 -0.263 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -66.46 -26.56 67.26 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.535 1.147 . . . . 0.0 111.043 179.942 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . 0.447 ' OD1' ' N ' ' A' ' 5' ' ' LYS . 2.3 p-10 -85.1 -22.29 28.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.447 1.092 . . . . 0.0 109.348 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . 0.447 ' N ' ' OD1' ' A' ' 4' ' ' ASP . 8.1 tttt -75.24 -29.33 60.19 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.529 1.143 . . . . 0.0 109.26 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.1 m-85 -62.35 -33.99 75.79 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.565 1.165 . . . . 0.0 110.962 -179.929 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -75.04 -25.95 59.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.546 1.153 . . . . 0.0 111.008 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.35 -27.96 60.74 Favored Glycine 0 CA--C 1.531 1.072 0 O-C-N 124.481 1.113 . . . . 0.0 110.96 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -85.45 -20.85 29.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.573 0.808 . . . . 0.0 109.361 179.941 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 4.3 mmt . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.522 1.139 . . . . 0.0 111.016 179.977 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.8 pttp . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 109.278 -0.638 . . . . 0.0 109.278 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 27.7 p90 -67.23 -26.3 66.52 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.542 1.151 . . . . 0.0 110.956 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -85.18 -22.19 28.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.564 1.165 . . . . 0.0 109.331 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 23.8 mttt -75.22 -28.55 59.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.12 . . . . 0.0 109.255 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 -62.83 -34.1 76.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 110.941 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -75.03 -25.99 59.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.538 1.149 . . . . 0.0 110.995 -179.935 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.32 -27.84 61.01 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.512 1.132 . . . . 0.0 111.033 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.8 mp -85.58 -20.86 28.93 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.5 0.765 . . . . 0.0 109.309 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.327 -0.409 0 O-C-N 124.491 1.12 . . . . 0.0 111.004 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.236 -0.653 . . . . 0.0 109.236 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -75.02 -26.36 59.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 111.014 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -85.09 -22.38 28.95 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.454 1.096 . . . . 0.0 109.276 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 11.0 tptt -75.14 -29.03 60.39 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.589 1.181 . . . . 0.0 109.351 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -62.42 -34.02 75.94 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.463 1.102 . . . . 0.0 111.022 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 6.9 m-85 -75.06 -25.93 59.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.445 1.091 . . . . 0.0 111.007 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.38 -27.87 60.83 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.431 1.082 . . . . 0.0 110.968 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.7 mm? -85.59 -20.85 28.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 0.769 . . . . 0.0 109.258 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.963 -179.957 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.356 0 N-CA-C 109.339 -0.615 . . . . 0.0 109.339 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 54.5 p90 -54.91 -27.13 40.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.959 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . 0.449 ' OD1' ' N ' ' A' ' 5' ' ' LYS . 1.6 p-10 -85.11 -21.98 29.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.149 . . . . 0.0 109.315 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . 0.449 ' N ' ' OD1' ' A' ' 4' ' ' ASP . 0.1 OUTLIER -75.19 -29.61 60.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 109.285 179.981 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 4.3 m-85 -62.21 -33.95 75.55 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.549 1.156 . . . . 0.0 110.964 -179.944 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 85.8 t80 -75.0 -25.97 59.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 111.011 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.36 -27.89 60.84 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.509 1.131 . . . . 0.0 110.966 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -85.57 -20.87 28.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 0.76 . . . . 0.0 109.271 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 5.2 tpp . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 111.021 179.998 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.269 -0.641 . . . . 0.0 109.269 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 25.5 m-85 -69.37 -26.68 64.78 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 110.972 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -85.09 -22.23 29.01 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.14 . . . . 0.0 109.294 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.22 -28.44 59.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.258 -179.957 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -63.15 -33.91 76.49 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.542 1.151 . . . . 0.0 110.993 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 33.7 t80 -75.07 -26.12 59.13 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 110.943 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.33 -27.82 61.02 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.503 1.127 . . . . 0.0 111.05 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -85.48 -20.87 29.07 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.46 0.741 . . . . 0.0 109.369 179.928 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.565 1.166 . . . . 0.0 111.004 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 12.0 mttt . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -56.87 -27.76 60.9 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 110.961 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 -85.15 -21.77 29.09 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.548 1.155 . . . . 0.0 109.306 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 3.5 mmmt -75.25 -28.7 59.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 109.316 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -62.83 -33.87 76.13 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.568 1.168 . . . . 0.0 111.028 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 2.5 t80 -75.08 -26.05 59.04 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.102 . . . . 0.0 111.0 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.24 -27.88 61.09 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.552 1.157 . . . . 0.0 111.025 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 3.6 mp -85.55 -20.92 28.88 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.535 0.785 . . . . 0.0 109.309 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 8.0 ttm . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.565 1.166 . . . . 0.0 111.037 179.949 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.322 -0.622 . . . . 0.0 109.322 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 6.9 m-85 -75.05 -26.79 59.67 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.445 1.091 . . . . 0.0 110.966 -179.95 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 8.3 t70 -85.05 -22.19 29.09 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.504 1.127 . . . . 0.0 109.363 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 21.3 tttp -75.22 -28.97 60.14 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.517 1.135 . . . . 0.0 109.32 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 -62.63 -33.96 76.08 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.449 1.093 . . . . 0.0 110.971 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 18.4 m-85 -75.06 -25.92 59.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.109 . . . . 0.0 111.055 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.4 -27.88 60.78 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.486 1.116 . . . . 0.0 110.933 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 4.8 mp -85.6 -20.81 28.96 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.482 0.754 . . . . 0.0 109.26 -179.945 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 24.0 ttp . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.566 1.166 . . . . 0.0 110.971 180.0 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.2 mttp . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -71.04 -26.42 63.09 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.459 1.099 . . . . 0.0 111.028 179.953 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -85.17 -22.2 28.88 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.584 1.178 . . . . 0.0 109.326 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -75.32 -28.67 59.75 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.471 1.107 . . . . 0.0 109.227 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -61.92 -34.5 76.18 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.443 1.089 . . . . 0.0 111.005 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -75.48 -25.02 56.99 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 110.998 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.17 -28.79 59.6 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.577 1.173 . . . . 0.0 111.028 179.946 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.974 ' O ' HD22 ' A' ' 9' ' ' LEU . 0.0 OUTLIER -85.51 -20.77 29.17 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.524 0.779 . . . . 0.0 109.301 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . 0.765 ' N ' HD13 ' A' ' 9' ' ' LEU . 3.0 mmt . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 110.977 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 8.5 mtpt . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 109.372 -0.603 . . . . 0.0 109.372 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 5.7 m-85 -68.07 -26.32 65.79 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.55 1.157 . . . . 0.0 110.954 -179.958 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -85.14 -22.2 28.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.102 . . . . 0.0 109.259 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.23 -28.94 60.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 109.273 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -62.38 -34.09 76.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 110.962 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 60.8 t80 -74.97 -25.99 59.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.146 . . . . 0.0 110.956 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.22 -28.05 60.82 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.464 1.102 . . . . 0.0 110.982 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 3.1 mt -85.55 -20.82 29.04 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 0.789 . . . . 0.0 109.275 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 3.0 mmt . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 111.009 179.974 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . 0.419 ' HA ' ' CG ' ' A' ' 5' ' ' LYS . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.366 0 N-CA-C 109.354 -0.61 . . . . 0.0 109.354 . . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 3' ' ' PHE . . . . . 0.43 ' O ' ' CD1' ' A' ' 6' ' ' PHE . 2.1 m-85 -56.82 -43.46 81.07 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.472 1.107 . . . . 0.0 110.972 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -85.52 -14.85 44.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 109.291 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . 0.419 ' CG ' ' HA ' ' A' ' 2' ' ' LYS . 17.8 mttm -75.14 -15.63 60.57 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.496 1.123 . . . . 0.0 109.269 -179.949 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.457 ' CD1' ' N ' ' A' ' 7' ' ' TYR . 2.9 p90 -54.81 -35.4 63.84 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.567 1.167 . . . . 0.0 111.002 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.457 ' N ' ' CD1' ' A' ' 6' ' ' PHE . 13.2 t80 -75.18 -25.95 58.67 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.533 1.146 . . . . 0.0 111.029 179.921 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.4 -28.1 60.4 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.45 1.094 . . . . 0.0 110.981 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -85.47 -20.77 29.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 0.788 . . . . 0.0 109.337 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.538 1.149 . . . . 0.0 111.051 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 71.6 mmtt . . . . . 0 N--CA 1.452 -0.348 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 40.3 p90 -71.15 -26.23 62.9 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.495 1.122 . . . . 0.0 111.045 179.927 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 38.6 t0 -85.22 -22.35 28.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.256 -179.95 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.22 -28.73 60.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 109.345 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -62.17 -34.31 76.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 111.025 179.933 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.401 ' O ' ' HG3' ' A' ' 10' ' ' MET . 22.0 m-85 -75.05 -25.68 58.84 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.439 1.087 . . . . 0.0 111.059 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -77.32 -26.45 61.56 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.437 1.086 . . . . 0.0 110.96 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -85.4 -22.9 28.17 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.523 0.778 . . . . 0.0 109.279 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . 0.401 ' HG3' ' O ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 110.992 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 3' ' ' PHE . . . . . 0.461 ' O ' ' CD1' ' A' ' 6' ' ' PHE . 9.3 m-85 -59.48 -38.76 81.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.555 1.159 . . . . 0.0 111.023 179.957 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -85.56 -18.29 33.82 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.552 1.157 . . . . 0.0 109.27 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -75.24 -14.48 60.52 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.555 1.16 . . . . 0.0 109.292 -179.964 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.475 ' CE1' ' HB2' ' A' ' 7' ' ' TYR . 2.6 p90 -54.57 -35.35 63.2 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 110.928 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.475 ' HB2' ' CE1' ' A' ' 6' ' ' PHE . 3.9 t80 -75.28 -26.01 58.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 111.016 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.48 -27.89 60.6 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.53 1.144 . . . . 0.0 111.047 179.939 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 4.6 tp -85.57 -20.86 28.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 0.74 . . . . 0.0 109.228 -179.906 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 3.4 tpt . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 111.066 179.968 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.359 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -63.33 -30.34 71.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.14 . . . . 0.0 111.007 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 7.8 t0 -85.14 -21.06 29.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.544 1.152 . . . . 0.0 109.336 179.943 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 20.2 tttt -75.31 -23.31 57.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 109.309 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -56.24 -40.86 74.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.568 1.168 . . . . 0.0 111.043 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 2.1 t80 -70.08 -26.04 63.81 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.486 1.116 . . . . 0.0 111.023 179.951 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.29 -27.71 61.3 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.518 1.136 . . . . 0.0 110.917 -179.938 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -85.54 -20.94 28.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.548 0.793 . . . . 0.0 109.298 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 2.8 ttt . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.135 . . . . 0.0 110.989 179.939 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -63.26 -30.2 71.39 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.13 . . . . 0.0 110.996 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 6.9 t70 -85.15 -21.17 29.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.3 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 6.3 mmtp -75.27 -23.41 57.44 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.546 1.154 . . . . 0.0 109.286 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -56.33 -40.88 75.14 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.127 . . . . 0.0 110.948 -179.939 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 6.1 m-85 -70.13 -25.98 63.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 111.042 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.33 -27.68 61.27 Favored Glycine 0 CA--C 1.531 1.071 0 O-C-N 124.481 1.113 . . . . 0.0 110.959 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.635 ' O ' HD12 ' A' ' 9' ' ' LEU . 0.1 OUTLIER -85.47 -20.99 28.9 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 0.783 . . . . 0.0 109.286 179.951 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.4 tmt? . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.502 1.126 . . . . 0.0 110.976 -179.965 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . 0.412 ' HG2' ' N ' ' A' ' 3' ' ' PHE . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.332 -0.618 . . . . 0.0 109.332 . . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 3' ' ' PHE . . . . . 0.412 ' N ' ' HG2' ' A' ' 2' ' ' LYS . 5.4 m-85 -66.38 -29.48 69.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.144 . . . . 0.0 111.014 179.935 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -85.12 -21.64 29.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.322 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.39 -23.62 57.1 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.455 1.097 . . . . 0.0 109.323 179.922 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -56.2 -40.86 74.66 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 110.987 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -70.07 -26.07 63.84 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 111.019 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.29 -27.72 61.29 Favored Glycine 0 CA--C 1.531 1.087 0 O-C-N 124.485 1.116 . . . . 0.0 110.946 -179.942 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -85.53 -20.89 28.95 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.564 0.802 . . . . 0.0 109.304 179.954 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.532 1.145 . . . . 0.0 110.957 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -72.91 -39.36 66.38 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.494 1.121 . . . . 0.0 110.944 -179.937 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -85.19 -16.86 38.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.575 1.172 . . . . 0.0 109.302 -179.937 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 30.6 mmtm -75.37 -19.03 59.8 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.548 1.155 . . . . 0.0 109.315 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -58.75 -41.02 85.54 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.43 1.082 . . . . 0.0 110.966 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -70.04 -26.12 63.89 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.42 1.075 . . . . 0.0 110.982 -179.963 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.24 -27.72 61.38 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.483 1.114 . . . . 0.0 110.971 -179.93 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.656 ' O ' HD12 ' A' ' 9' ' ' LEU . 0.1 OUTLIER -85.52 -20.9 28.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.458 0.74 . . . . 0.0 109.292 -179.986 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.125 . . . . 0.0 110.988 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.1 tmtp? . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 109.256 -0.646 . . . . 0.0 109.256 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 5.8 m-85 -67.39 -30.4 70.17 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.49 1.119 . . . . 0.0 110.989 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -85.12 -21.03 29.45 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.494 1.121 . . . . 0.0 109.283 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -75.39 -23.57 57.1 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.127 . . . . 0.0 109.301 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -55.89 -41.24 74.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.444 1.09 . . . . 0.0 110.972 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 2.6 t80 -64.43 -31.17 72.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 110.961 -179.886 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -78.03 -24.62 63.71 Favored Glycine 0 CA--C 1.529 0.911 0 O-C-N 124.485 1.115 . . . . 0.0 111.046 179.932 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -74.72 -30.22 61.45 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.442 0.731 . . . . 0.0 109.269 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 6.0 ptm . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 111.005 179.987 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.354 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 4.8 mmtt -84.84 -23.69 28.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 109.297 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -67.62 -26.51 66.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.575 1.172 . . . . 0.0 111.034 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 61.5 t0 -85.13 -22.2 28.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 0.0 109.28 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 23.7 mmtt -75.25 -28.59 59.92 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.2 m-85 -62.77 -33.93 76.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.143 . . . . 0.0 111.009 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 9.0 m-85 -75.12 -26.01 58.89 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.49 1.119 . . . . 0.0 110.9 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.31 -27.88 60.97 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.455 1.097 . . . . 0.0 111.037 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 19.1 tp -85.54 -20.88 28.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.573 0.808 . . . . 0.0 109.291 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.547 1.154 . . . . 0.0 111.014 -179.952 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.387 0 N-CA-C 109.333 -0.618 . . . . 0.0 109.333 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.02 -23.21 28.73 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.479 1.112 . . . . 0.0 109.313 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 5.7 m-85 -68.34 -26.13 65.45 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.464 1.103 . . . . 0.0 110.991 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -85.15 -22.43 28.83 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 109.286 -179.942 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -75.28 -28.83 59.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.14 . . . . 0.0 109.313 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -62.49 -34.04 76.06 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.415 1.072 . . . . 0.0 110.973 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -75.09 -25.91 58.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 110.966 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.32 -27.92 60.87 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.473 1.108 . . . . 0.0 111.001 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.601 ' O ' HD12 ' A' ' 9' ' ' LEU . 0.1 OUTLIER -85.5 -20.85 29.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.559 0.8 . . . . 0.0 109.318 179.987 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.2 mmt . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.527 1.142 . . . . 0.0 111.0 179.995 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.9 -23.58 28.84 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.285 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 51.1 m-85 -67.12 -26.6 66.76 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 111.009 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -85.09 -22.16 29.03 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.519 1.137 . . . . 0.0 109.321 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.23 -28.67 60.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.558 1.161 . . . . 0.0 109.336 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -62.63 -34.01 76.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 110.992 179.934 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 15.8 m-85 -75.05 -26.01 59.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.132 . . . . 0.0 111.0 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.25 -27.9 61.04 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.498 1.124 . . . . 0.0 111.025 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.8 mt -85.52 -20.95 28.87 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.567 0.804 . . . . 0.0 109.27 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.564 1.165 . . . . 0.0 110.99 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.2 mptt -84.99 -16.0 42.31 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 109.343 179.946 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -66.46 -26.56 67.26 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.535 1.147 . . . . 0.0 111.043 179.942 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 0.447 ' OD1' ' N ' ' A' ' 5' ' ' LYS . 2.3 p-10 -85.1 -22.29 28.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.447 1.092 . . . . 0.0 109.348 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . 0.447 ' N ' ' OD1' ' A' ' 4' ' ' ASP . 8.1 tttt -75.24 -29.33 60.19 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.529 1.143 . . . . 0.0 109.26 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.1 m-85 -62.35 -33.99 75.79 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.565 1.165 . . . . 0.0 110.962 -179.929 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -75.04 -25.95 59.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.546 1.153 . . . . 0.0 111.008 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.35 -27.96 60.74 Favored Glycine 0 CA--C 1.531 1.072 0 O-C-N 124.481 1.113 . . . . 0.0 110.96 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -85.45 -20.85 29.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.573 0.808 . . . . 0.0 109.361 179.941 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 4.3 mmt . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.522 1.139 . . . . 0.0 111.016 179.977 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.745 ' HB1' ' CE2' ' A' ' 3' ' ' PHE . . . . . . . . 0 N--CA 1.452 -0.37 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.8 pttp -84.17 -28.07 27.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.474 1.109 . . . . 0.0 109.278 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . 0.745 ' CE2' ' HB1' ' A' ' 1' ' ' ALA . 27.7 p90 -67.23 -26.3 66.52 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.542 1.151 . . . . 0.0 110.956 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -85.18 -22.19 28.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.564 1.165 . . . . 0.0 109.331 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 23.8 mttt -75.22 -28.55 59.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.12 . . . . 0.0 109.255 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 -62.83 -34.1 76.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 110.941 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -75.03 -25.99 59.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.538 1.149 . . . . 0.0 110.995 -179.935 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.32 -27.84 61.01 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.512 1.132 . . . . 0.0 111.033 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.8 mp -85.58 -20.86 28.93 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.5 0.765 . . . . 0.0 109.309 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.327 -0.409 0 O-C-N 124.491 1.12 . . . . 0.0 111.004 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.269 -0.641 . . . . 0.0 109.269 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.11 -19.56 34.04 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 109.236 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -75.02 -26.36 59.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 111.014 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -85.09 -22.38 28.95 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.454 1.096 . . . . 0.0 109.276 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 11.0 tptt -75.14 -29.03 60.39 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.589 1.181 . . . . 0.0 109.351 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -62.42 -34.02 75.94 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.463 1.102 . . . . 0.0 111.022 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 6.9 m-85 -75.06 -25.93 59.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.445 1.091 . . . . 0.0 111.007 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.38 -27.87 60.83 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.431 1.082 . . . . 0.0 110.968 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.7 mm? -85.59 -20.85 28.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 0.769 . . . . 0.0 109.258 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.963 -179.957 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.465 ' H2 ' ' HD1' ' A' ' 3' ' ' PHE . . . . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.322 -0.622 . . . . 0.0 109.322 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.09 -26.98 26.59 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.454 1.096 . . . . 0.0 109.339 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . 0.465 ' HD1' ' H2 ' ' A' ' 1' ' ' ALA . 54.5 p90 -54.91 -27.13 40.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.959 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 0.449 ' OD1' ' N ' ' A' ' 5' ' ' LYS . 1.6 p-10 -85.11 -21.98 29.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.149 . . . . 0.0 109.315 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . 0.449 ' N ' ' OD1' ' A' ' 4' ' ' ASP . 0.1 OUTLIER -75.19 -29.61 60.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 109.285 179.981 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 4.3 m-85 -62.21 -33.95 75.55 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.549 1.156 . . . . 0.0 110.964 -179.944 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 85.8 t80 -75.0 -25.97 59.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 111.011 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.36 -27.89 60.84 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.509 1.131 . . . . 0.0 110.966 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -85.57 -20.87 28.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 0.76 . . . . 0.0 109.271 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 5.2 tpp . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 111.021 179.998 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.14 -23.53 38.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.461 1.1 . . . . 0.0 109.269 -179.964 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 25.5 m-85 -69.37 -26.68 64.78 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 110.972 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -85.09 -22.23 29.01 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.14 . . . . 0.0 109.294 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.22 -28.44 59.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.258 -179.957 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -63.15 -33.91 76.49 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.542 1.151 . . . . 0.0 110.993 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 33.7 t80 -75.07 -26.12 59.13 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 110.943 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.33 -27.82 61.02 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.503 1.127 . . . . 0.0 111.05 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -85.48 -20.87 29.07 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.46 0.741 . . . . 0.0 109.369 179.928 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.565 1.166 . . . . 0.0 111.004 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.354 -0.61 . . . . 0.0 109.354 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 12.0 mttt -76.37 -24.01 54.13 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.458 1.099 . . . . 0.0 109.324 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -56.87 -27.76 60.9 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 110.961 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 -85.15 -21.77 29.09 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.548 1.155 . . . . 0.0 109.306 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 3.5 mmmt -75.25 -28.7 59.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 109.316 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -62.83 -33.87 76.13 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.568 1.168 . . . . 0.0 111.028 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 2.5 t80 -75.08 -26.05 59.04 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.102 . . . . 0.0 111.0 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.24 -27.88 61.09 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.552 1.157 . . . . 0.0 111.025 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 3.6 mp -85.55 -20.92 28.88 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.535 0.785 . . . . 0.0 109.309 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 8.0 ttm . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.565 1.166 . . . . 0.0 111.037 179.949 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -64.89 -11.57 39.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.129 . . . . 0.0 109.322 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 6.9 m-85 -75.05 -26.79 59.67 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.445 1.091 . . . . 0.0 110.966 -179.95 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 8.3 t70 -85.05 -22.19 29.09 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.504 1.127 . . . . 0.0 109.363 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 21.3 tttp -75.22 -28.97 60.14 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.517 1.135 . . . . 0.0 109.32 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 -62.63 -33.96 76.08 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.449 1.093 . . . . 0.0 110.971 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 18.4 m-85 -75.06 -25.92 59.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.109 . . . . 0.0 111.055 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.4 -27.88 60.78 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.486 1.116 . . . . 0.0 110.933 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 4.8 mp -85.6 -20.81 28.96 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.482 0.754 . . . . 0.0 109.26 -179.945 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 24.0 ttp . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.566 1.166 . . . . 0.0 110.971 180.0 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 109.345 -0.613 . . . . 0.0 109.345 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.2 mttp -71.89 -21.98 61.57 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.122 . . . . 0.0 109.309 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -71.04 -26.42 63.09 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.459 1.099 . . . . 0.0 111.028 179.953 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -85.17 -22.2 28.88 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.584 1.178 . . . . 0.0 109.326 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -75.32 -28.67 59.75 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.471 1.107 . . . . 0.0 109.227 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -61.92 -34.5 76.18 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.443 1.089 . . . . 0.0 111.005 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -75.48 -25.02 56.99 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 110.998 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.17 -28.79 59.6 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.577 1.173 . . . . 0.0 111.028 179.946 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.974 ' O ' HD22 ' A' ' 9' ' ' LEU . 0.0 OUTLIER -85.51 -20.77 29.17 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.524 0.779 . . . . 0.0 109.301 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . 0.765 ' N ' HD13 ' A' ' 9' ' ' LEU . 3.0 mmt . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 110.977 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 8.5 mtpt -69.48 -23.49 63.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.451 1.095 . . . . 0.0 109.372 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 5.7 m-85 -68.07 -26.32 65.79 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.55 1.157 . . . . 0.0 110.954 -179.958 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -85.14 -22.2 28.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.102 . . . . 0.0 109.259 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.23 -28.94 60.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 109.273 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -62.38 -34.09 76.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 110.962 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 60.8 t80 -74.97 -25.99 59.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.146 . . . . 0.0 110.956 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.22 -28.05 60.82 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.464 1.102 . . . . 0.0 110.982 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 3.1 mt -85.55 -20.82 29.04 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 0.789 . . . . 0.0 109.275 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 3.0 mmt . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 111.009 179.974 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.352 0 N-CA-C 109.263 -0.643 . . . . 0.0 109.263 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.419 ' HA ' ' CG ' ' A' ' 5' ' ' LYS . 0.2 OUTLIER -65.29 -12.07 47.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 109.354 -179.973 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . 0.43 ' O ' ' CD1' ' A' ' 6' ' ' PHE . 2.1 m-85 -56.82 -43.46 81.07 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.472 1.107 . . . . 0.0 110.972 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -85.52 -14.85 44.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 109.291 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . 0.419 ' CG ' ' HA ' ' A' ' 2' ' ' LYS . 17.8 mttm -75.14 -15.63 60.57 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.496 1.123 . . . . 0.0 109.269 -179.949 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.457 ' CD1' ' N ' ' A' ' 7' ' ' TYR . 2.9 p90 -54.81 -35.4 63.84 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.567 1.167 . . . . 0.0 111.002 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.457 ' N ' ' CD1' ' A' ' 6' ' ' PHE . 13.2 t80 -75.18 -25.95 58.67 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.533 1.146 . . . . 0.0 111.029 179.921 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.4 -28.1 60.4 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.45 1.094 . . . . 0.0 110.981 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -85.47 -20.77 29.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 0.788 . . . . 0.0 109.337 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.538 1.149 . . . . 0.0 111.051 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.93 ' HB1' ' CE2' ' A' ' 3' ' ' PHE . . . . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 71.6 mmtt -84.98 -23.21 28.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.113 . . . . 0.0 109.29 -179.926 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . 0.93 ' CE2' ' HB1' ' A' ' 1' ' ' ALA . 40.3 p90 -71.15 -26.23 62.9 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.495 1.122 . . . . 0.0 111.045 179.927 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 38.6 t0 -85.22 -22.35 28.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.256 -179.95 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.22 -28.73 60.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 109.345 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -62.17 -34.31 76.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 111.025 179.933 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.401 ' O ' ' HG3' ' A' ' 10' ' ' MET . 22.0 m-85 -75.05 -25.68 58.84 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.439 1.087 . . . . 0.0 111.059 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -77.32 -26.45 61.56 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.437 1.086 . . . . 0.0 110.96 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -85.4 -22.9 28.17 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.523 0.778 . . . . 0.0 109.279 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . 0.401 ' HG3' ' O ' ' A' ' 7' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 110.992 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -65.04 -20.98 66.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.305 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . 0.461 ' O ' ' CD1' ' A' ' 6' ' ' PHE . 9.3 m-85 -59.48 -38.76 81.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.555 1.159 . . . . 0.0 111.023 179.957 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -85.56 -18.29 33.82 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.552 1.157 . . . . 0.0 109.27 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -75.24 -14.48 60.52 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.555 1.16 . . . . 0.0 109.292 -179.964 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.475 ' CE1' ' HB2' ' A' ' 7' ' ' TYR . 2.6 p90 -54.57 -35.35 63.2 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 110.928 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.475 ' HB2' ' CE1' ' A' ' 6' ' ' PHE . 3.9 t80 -75.28 -26.01 58.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 111.016 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.48 -27.89 60.6 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.53 1.144 . . . . 0.0 111.047 179.939 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 4.6 tp -85.57 -20.86 28.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 0.74 . . . . 0.0 109.228 -179.906 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 3.4 tpt . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 111.066 179.968 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.257 -0.645 . . . . 0.0 109.257 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.76 -28.1 68.79 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.46 1.1 . . . . 0.0 109.304 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -63.33 -30.34 71.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.14 . . . . 0.0 111.007 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 7.8 t0 -85.14 -21.06 29.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.544 1.152 . . . . 0.0 109.336 179.943 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 20.2 tttt -75.31 -23.31 57.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 109.309 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -56.24 -40.86 74.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.568 1.168 . . . . 0.0 111.043 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 2.1 t80 -70.08 -26.04 63.81 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.486 1.116 . . . . 0.0 111.023 179.951 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.29 -27.71 61.3 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.518 1.136 . . . . 0.0 110.917 -179.938 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -85.54 -20.94 28.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.548 0.793 . . . . 0.0 109.298 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 2.8 ttt . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.135 . . . . 0.0 110.989 179.939 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.348 -0.612 . . . . 0.0 109.348 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.05 -29.79 70.2 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.545 1.153 . . . . 0.0 109.308 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -63.26 -30.2 71.39 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.13 . . . . 0.0 110.996 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 6.9 t70 -85.15 -21.17 29.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.3 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 6.3 mmtp -75.27 -23.41 57.44 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.546 1.154 . . . . 0.0 109.286 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -56.33 -40.88 75.14 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.127 . . . . 0.0 110.948 -179.939 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 6.1 m-85 -70.13 -25.98 63.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 111.042 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.33 -27.68 61.27 Favored Glycine 0 CA--C 1.531 1.071 0 O-C-N 124.481 1.113 . . . . 0.0 110.959 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.635 ' O ' HD12 ' A' ' 9' ' ' LEU . 0.1 OUTLIER -85.47 -20.99 28.9 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 0.783 . . . . 0.0 109.286 179.951 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.4 tmt? . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.502 1.126 . . . . 0.0 110.976 -179.965 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.33 -0.619 . . . . 0.0 109.33 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.412 ' HG2' ' N ' ' A' ' 3' ' ' PHE . 0.0 OUTLIER -71.95 -29.99 64.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.332 -179.972 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . 0.412 ' N ' ' HG2' ' A' ' 2' ' ' LYS . 5.4 m-85 -66.38 -29.48 69.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.144 . . . . 0.0 111.014 179.935 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -85.12 -21.64 29.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.322 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.39 -23.62 57.1 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.455 1.097 . . . . 0.0 109.323 179.922 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -56.2 -40.86 74.66 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 110.987 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -70.07 -26.07 63.84 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 111.019 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.29 -27.72 61.29 Favored Glycine 0 CA--C 1.531 1.087 0 O-C-N 124.485 1.116 . . . . 0.0 110.946 -179.942 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -85.53 -20.89 28.95 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.564 0.802 . . . . 0.0 109.304 179.954 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.532 1.145 . . . . 0.0 110.957 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.355 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.0 -2.89 57.48 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.476 1.11 . . . . 0.0 109.337 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -72.91 -39.36 66.38 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.494 1.121 . . . . 0.0 110.944 -179.937 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -85.19 -16.86 38.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.575 1.172 . . . . 0.0 109.302 -179.937 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 30.6 mmtm -75.37 -19.03 59.8 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.548 1.155 . . . . 0.0 109.315 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -58.75 -41.02 85.54 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.43 1.082 . . . . 0.0 110.966 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 1.4 t80 -70.04 -26.12 63.89 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.42 1.075 . . . . 0.0 110.982 -179.963 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -76.24 -27.72 61.38 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.483 1.114 . . . . 0.0 110.971 -179.93 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.656 ' O ' HD12 ' A' ' 9' ' ' LEU . 0.1 OUTLIER -85.52 -20.9 28.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.458 0.74 . . . . 0.0 109.292 -179.986 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.125 . . . . 0.0 110.988 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.1 tmtp? -81.28 -23.64 37.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.118 . . . . 0.0 109.256 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 5.8 m-85 -67.39 -30.4 70.17 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.49 1.119 . . . . 0.0 110.989 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -85.12 -21.03 29.45 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.494 1.121 . . . . 0.0 109.283 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -75.39 -23.57 57.1 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.127 . . . . 0.0 109.301 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -55.89 -41.24 74.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.444 1.09 . . . . 0.0 110.972 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 2.6 t80 -64.43 -31.17 72.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 110.961 -179.886 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -78.03 -24.62 63.71 Favored Glycine 0 CA--C 1.529 0.911 0 O-C-N 124.485 1.115 . . . . 0.0 111.046 179.932 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -74.72 -30.22 61.45 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.442 0.731 . . . . 0.0 109.269 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 6.0 ptm . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 111.005 179.987 . . . . . . . . 0 0 . 1 stop_ save_