data_1ze9_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 1ze9 _Structure_validation_residue.Date_analyzed 2016-10-07 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 19.9 m170 . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.61 -0.515 . . . . 1.0 109.61 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 11.5 p30 -69.06 -24.01 64.11 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.096 . . . . 1.0 109.298 -178.293 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 13.7 m -93.98 17.67 11.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.145 . . . . 1.0 110.023 -179.809 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 179.23 74.94 0.06 OUTLIER Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.473 1.108 . . . . 1.0 111.012 -179.804 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 6.0 t80 -70.64 137.08 49.59 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.488 0.757 . . . . 1.0 110.985 178.915 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -129.69 -172.89 2.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.11 . . . . 1.0 110.295 -177.549 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 8.3 p -75.68 -40.83 40.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.55 1.156 . . . . 1.0 109.317 -169.447 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' HIS . . . . . 0.442 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.6 OUTLIER -65.65 -13.16 58.61 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 1.0 109.61 -176.174 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.5 1.125 . . . . 1.0 109.61 -171.053 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 16.9 m170 . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.642 -0.503 . . . . 1.0 109.642 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 6.3 p-10 -62.04 -51.28 68.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 1.0 109.299 -178.414 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 69.9 m -85.94 41.58 0.93 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 1.0 109.975 -178.475 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 170.93 59.53 0.04 OUTLIER Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.54 1.15 . . . . 1.0 110.995 -179.609 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 4.3 t80 -72.15 138.06 47.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.461 0.742 . . . . 1.0 110.987 -179.169 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -132.56 -167.35 1.88 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.134 . . . . 1.0 110.285 -176.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 13.8 p -74.0 -44.68 50.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 1.0 109.257 -170.389 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' HIS . . . . . 0.403 ' CD2' ' C ' ' A' ' 13' ' ' HIS . 1.2 p-80 -65.14 -19.36 65.95 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.117 . . . . 1.0 109.611 -175.43 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 1.0 109.592 -170.839 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 5.1 m170 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.606 -0.516 . . . . 1.0 109.606 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 30.0 t70 -65.92 -37.39 85.93 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.483 1.115 . . . . 1.0 109.327 179.353 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 33.0 t -84.28 18.74 2.08 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.498 1.124 . . . . 1.0 109.985 178.769 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -172.59 65.09 0.13 Allowed Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.531 1.144 . . . . 1.0 111.03 -179.791 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 4.2 t80 -68.92 136.8 53.13 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.45 0.735 . . . . 1.0 111.02 -176.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -129.49 -166.57 1.67 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 1.0 110.295 -179.133 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 7.4 p -75.87 -45.25 37.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 1.0 109.28 -170.154 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 1.8 p-80 -65.36 -23.94 67.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 1.0 109.563 -173.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 1.0 109.557 -172.699 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 11.8 m170 . . . . . 0 N--CA 1.452 -0.353 0 N-CA-C 109.58 -0.526 . . . . 1.0 109.58 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 5.4 p30 -68.37 -25.96 65.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.532 1.145 . . . . 1.0 109.257 -178.874 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 13.0 m -92.56 17.52 10.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.138 . . . . 1.0 110.012 -178.73 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 178.36 77.71 0.06 OUTLIER Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.515 1.134 . . . . 1.0 110.963 -179.907 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.1 t80 -72.11 139.18 48.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 0.775 . . . . 1.0 111.04 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -129.49 -172.87 2.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 1.0 110.299 -176.574 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 12.6 p -75.43 -41.74 42.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 1.0 109.285 -169.768 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' HIS . . . . . 0.433 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.6 OUTLIER -65.3 -12.03 47.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 1.0 109.607 -175.081 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.115 . . . . 1.0 109.576 -170.71 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 10.0 m170 . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.576 -0.527 . . . . 1.0 109.576 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 19.9 p-10 -67.19 -42.88 83.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 1.0 109.316 -178.571 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 32.3 t -84.68 28.01 0.7 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.468 1.105 . . . . 1.0 109.989 179.9 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -178.97 65.79 0.08 OUTLIER Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.538 1.149 . . . . 1.0 111.017 179.869 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.9 t80 -73.0 134.43 44.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.442 0.73 . . . . 1.0 110.984 -179.4 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.16 -168.55 2.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.126 . . . . 1.0 110.297 -177.953 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 14.7 p -74.84 -43.4 46.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 1.0 109.329 -170.826 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' HIS . . . . . 0.439 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.7 OUTLIER -65.29 -13.55 58.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 1.0 109.604 -176.572 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.437 0 O-C-N 124.525 1.141 . . . . 1.0 109.576 -173.054 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 25.7 m170 . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.602 -0.518 . . . . 1.0 109.602 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.0 p-10 -57.85 -48.09 80.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 1.0 109.324 -177.268 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 66.5 m -84.36 42.9 0.92 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 1.0 109.932 -177.759 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 160.07 61.51 0.01 OUTLIER Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.5 1.125 . . . . 1.0 110.965 -179.746 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 11.8 t80 -72.14 139.38 48.28 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.455 0.738 . . . . 1.0 110.991 179.886 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -133.83 -171.51 2.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 1.0 110.3 -176.719 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 13.2 p -73.74 -40.96 54.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 1.0 109.282 -170.358 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' HIS . . . . . 0.441 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.6 OUTLIER -66.4 -12.76 58.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 1.0 109.606 -175.527 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.543 1.152 . . . . 1.0 109.624 -168.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 29.6 m170 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.642 -0.503 . . . . 1.0 109.642 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.9 p30 -64.84 -27.71 69.06 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.538 1.149 . . . . 1.0 109.293 -178.408 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 12.2 m -91.49 20.02 5.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.52 1.137 . . . . 1.0 109.995 -179.428 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 178.69 73.55 0.06 OUTLIER Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.506 1.129 . . . . 1.0 111.008 -179.445 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 3.9 t80 -71.67 133.5 45.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 0.752 . . . . 1.0 111.033 179.914 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -127.84 -173.47 2.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 1.0 110.255 -178.811 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 8.7 p -73.73 -42.15 54.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.122 . . . . 1.0 109.293 -170.277 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' HIS . . . . . 0.448 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.6 OUTLIER -65.78 -12.55 54.96 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 1.0 109.63 -174.538 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 1.0 109.61 -170.796 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 7.3 m170 . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.605 -0.517 . . . . 1.0 109.605 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 5.4 p-10 -61.69 -48.91 78.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.13 . . . . 1.0 109.307 -179.583 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 69.6 m -85.62 34.7 0.59 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 1.0 109.996 -179.336 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -178.82 60.74 0.08 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.488 1.117 . . . . 1.0 111.011 -179.43 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.6 t80 -71.27 135.81 47.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.546 0.792 . . . . 1.0 111.017 -177.548 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.95 -168.25 2.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 1.0 110.283 -178.533 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 12.9 p -74.87 -43.48 46.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.497 1.123 . . . . 1.0 109.279 -169.844 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 1.4 p-80 -65.87 -20.95 66.41 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.485 1.116 . . . . 1.0 109.606 -175.292 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.132 . . . . 1.0 109.558 -173.913 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 10.2 m170 . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.637 -0.505 . . . . 1.0 109.637 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 19.9 p-10 -68.39 -43.89 76.31 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 1.0 109.269 -179.229 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 31.6 t -85.63 28.94 0.73 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.539 1.149 . . . . 1.0 109.988 179.634 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -177.24 62.18 0.09 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.456 1.097 . . . . 1.0 111.016 -179.512 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 4.7 t80 -71.65 133.69 45.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 0.774 . . . . 1.0 111.001 -179.151 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.33 -170.19 2.33 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.594 1.184 . . . . 1.0 110.33 -178.945 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 14.8 p -71.0 -45.88 70.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.092 . . . . 1.0 109.29 -170.884 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' HIS . . . . . 0.444 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.7 OUTLIER -64.38 -14.35 55.99 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.108 . . . . 1.0 109.587 -176.433 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 1.0 109.589 -171.403 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 6.8 m170 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.615 -0.513 . . . . 1.0 109.615 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 20.2 p-10 -66.86 -41.19 87.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 1.0 109.297 179.71 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 32.5 t -85.19 23.29 1.29 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 1.0 110.019 178.536 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -170.57 63.48 0.17 Allowed Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.458 1.099 . . . . 1.0 110.957 -179.461 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 5.3 t80 -69.9 133.31 47.19 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.507 0.769 . . . . 1.0 110.993 -178.539 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.44 -168.62 2.04 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.113 . . . . 1.0 110.315 -179.517 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 14.7 p -75.84 -43.31 39.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.514 1.134 . . . . 1.0 109.337 -170.95 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' HIS . . . . . 0.432 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.8 OUTLIER -65.44 -14.58 61.25 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 1.0 109.649 -175.833 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.427 0 O-C-N 124.504 1.127 . . . . 1.0 109.616 -173.677 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 8.9 m170 . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.611 -0.515 . . . . 1.0 109.611 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 20.1 p-10 -68.62 -39.96 80.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.152 . . . . 1.0 109.288 -178.487 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 32.4 t -84.9 21.32 1.61 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.504 1.127 . . . . 1.0 110.004 178.827 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -171.24 66.72 0.14 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.486 1.116 . . . . 1.0 110.935 -179.931 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 3.9 t80 -72.18 132.33 43.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 0.77 . . . . 1.0 110.997 -178.694 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -130.81 -170.34 2.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.556 1.16 . . . . 1.0 110.295 -179.551 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 14.3 p -74.24 -44.63 48.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 1.0 109.31 -170.612 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' HIS . . . . . 0.417 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.9 OUTLIER -64.26 -15.96 61.15 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 1.0 109.598 -174.777 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 1.0 109.627 -172.938 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . 0.49 ' H ' ' CE1' ' A' ' 14' ' ' HIS . 14.1 m170 . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.588 -0.523 . . . . 1.0 109.588 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 20.6 p-10 -66.9 -42.26 85.76 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.491 1.12 . . . . 1.0 109.303 -178.843 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 29.9 t -87.39 31.82 0.73 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 1.0 110.012 179.651 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 177.79 61.26 0.07 OUTLIER Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.467 1.104 . . . . 1.0 110.988 -179.454 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 8.3 t80 -71.31 135.64 47.48 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 0.745 . . . . 1.0 111.008 -178.799 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . 0.404 ' OE1' ' HB2' ' A' ' 14' ' ' HIS . 0.2 OUTLIER -131.91 -170.57 2.43 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.133 . . . . 1.0 110.317 -178.847 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 14.9 p -70.04 -45.77 75.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 1.0 109.244 -170.596 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' HIS . . . . . 0.442 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.7 OUTLIER -64.68 -15.09 60.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.11 . . . . 1.0 109.587 -176.087 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . 0.49 ' CE1' ' H ' ' A' ' 6' ' ' HIS . 1.3 t60 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.439 1.087 . . . . 1.0 109.619 -170.029 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 9.7 m170 . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 109.602 -0.518 . . . . 1.0 109.602 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -65.84 -37.36 86.0 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.45 1.094 . . . . 1.0 109.321 -178.486 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 32.7 t -88.61 28.45 1.13 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 1.0 110.02 179.396 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 176.44 68.41 0.06 OUTLIER Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.509 1.131 . . . . 1.0 110.964 -179.829 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 3.3 t80 -70.8 137.92 49.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 0.776 . . . . 1.0 110.989 -179.931 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -130.48 -172.3 2.77 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 1.0 110.297 -177.424 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 8.3 p -75.13 -42.65 44.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 1.0 109.326 -169.963 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' HIS . . . . . 0.422 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.8 OUTLIER -64.36 -16.13 61.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.115 . . . . 1.0 109.588 -175.108 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.143 . . . . 1.0 109.569 -173.816 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 10.9 m170 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.599 -0.519 . . . . 1.0 109.599 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 7.5 p30 -69.06 -24.18 64.14 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 1.0 109.328 -179.103 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 13.4 m -93.86 19.69 8.6 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 1.0 110.009 -178.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 174.85 78.89 0.05 OUTLIER Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.488 1.117 . . . . 1.0 110.976 -179.903 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.3 t80 -72.45 140.11 48.1 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.455 0.738 . . . . 1.0 110.995 -179.737 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -129.98 -172.44 2.78 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.554 1.159 . . . . 1.0 110.313 -176.399 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 15.0 p -75.76 -42.83 40.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.526 1.141 . . . . 1.0 109.268 -169.589 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' HIS . . . . . 0.423 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.7 OUTLIER -63.73 -15.4 58.44 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 1.0 109.585 -175.926 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 1.0 109.64 -173.847 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 16.6 m170 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.617 -0.512 . . . . 1.0 109.617 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 18.2 p-10 -66.17 -40.01 90.19 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.48 1.112 . . . . 1.0 109.281 -178.544 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 50.9 p -85.42 32.05 0.57 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.464 1.102 . . . . 1.0 110.028 179.685 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 172.15 67.46 0.04 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.511 1.132 . . . . 1.0 111.001 -179.572 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 3.0 t80 -72.54 134.94 45.48 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 0.754 . . . . 1.0 110.973 -179.654 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.04 -168.64 2.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.429 1.081 . . . . 1.0 110.318 -177.953 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 12.7 p -76.19 -41.67 37.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 1.0 109.303 -170.302 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' HIS . . . . . 0.427 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.8 OUTLIER -67.23 -13.02 61.58 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.147 . . . . 1.0 109.588 -175.14 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.117 . . . . 1.0 109.562 -170.746 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 26.4 m170 . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.645 -0.502 . . . . 1.0 109.645 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.5 p-10 -59.45 -48.7 80.65 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.533 1.146 . . . . 1.0 109.303 -177.362 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 57.2 m -85.01 39.67 0.78 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 1.0 109.987 -177.8 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 166.5 59.86 0.03 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.5 1.125 . . . . 1.0 111.023 -179.59 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 9.6 t80 -71.46 137.75 48.49 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 0.777 . . . . 1.0 110.982 -179.812 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -133.27 -171.94 2.82 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.551 1.157 . . . . 1.0 110.302 -177.53 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 12.7 p -71.66 -43.69 70.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 1.0 109.309 -170.672 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' HIS . . . . . 0.451 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.6 OUTLIER -64.69 -12.98 52.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 1.0 109.574 -175.957 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 1.0 109.594 -170.521 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . 0.416 ' H ' ' CE1' ' A' ' 14' ' ' HIS . 15.3 m170 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.593 -0.521 . . . . 1.0 109.593 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 16.6 p-10 -67.32 -39.16 85.85 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 1.0 109.303 -177.824 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 41.7 p -85.9 30.82 0.64 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.469 1.105 . . . . 1.0 110.033 179.553 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 172.95 65.38 0.05 OUTLIER Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.495 1.122 . . . . 1.0 111.033 -179.535 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 9.2 t80 -71.55 136.67 47.58 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 0.767 . . . . 1.0 110.992 -179.684 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -132.3 -171.09 2.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 1.0 110.303 -178.28 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 15.0 p -72.36 -42.37 65.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.513 1.133 . . . . 1.0 109.282 -170.017 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' HIS . . . . . 0.437 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.7 OUTLIER -67.04 -13.64 62.12 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.509 1.131 . . . . 1.0 109.617 -175.589 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . 0.416 ' CE1' ' H ' ' A' ' 6' ' ' HIS . 0.6 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 1.0 109.6 -169.045 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 5.0 m170 . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.608 -0.516 . . . . 1.0 109.608 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 35.6 t70 -63.5 -45.51 90.35 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.446 1.091 . . . . 1.0 109.286 178.634 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 83.5 p -83.09 36.47 0.51 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 1.0 109.993 178.682 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 172.72 60.71 0.05 OUTLIER Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.461 1.101 . . . . 1.0 110.999 -178.711 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.1 t80 -70.76 139.11 50.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 0.752 . . . . 1.0 110.946 -175.566 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.77 -171.77 2.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.449 1.093 . . . . 1.0 110.264 -178.938 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 14.4 p -73.8 -43.0 54.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.425 1.078 . . . . 1.0 109.251 -170.882 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' HIS . . . . . 0.459 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.6 OUTLIER -65.02 -12.5 51.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 1.0 109.625 -175.532 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.446 1.091 . . . . 1.0 109.621 -172.794 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 9.3 m170 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.634 -0.506 . . . . 1.0 109.634 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 5.5 p-10 -65.17 -42.08 94.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.115 . . . . 1.0 109.31 -178.69 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 32.7 t -87.52 30.07 0.83 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.495 1.122 . . . . 1.0 110.032 -179.765 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 178.84 65.64 0.07 OUTLIER Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.474 1.109 . . . . 1.0 110.992 -179.648 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.8 t80 -72.17 136.73 46.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 0.77 . . . . 1.0 111.009 -179.289 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.3 -170.39 2.36 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.486 1.116 . . . . 1.0 110.262 -177.712 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 8.1 p -75.79 -43.28 40.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 1.0 109.298 -169.936 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' HIS . . . . . 0.426 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.9 OUTLIER -63.98 -17.44 63.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.56 1.163 . . . . 1.0 109.656 -175.845 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 1.0 109.649 -175.249 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 14.9 m170 . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.629 -0.508 . . . . 1.0 109.629 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.9 p-10 -60.81 -46.86 88.89 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 1.0 109.305 -178.281 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 71.0 m -88.6 37.05 0.81 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 1.0 110.005 -178.892 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 175.42 61.71 0.06 OUTLIER Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.493 1.121 . . . . 1.0 111.023 -179.631 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 3.1 t80 -71.06 138.37 49.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 0.76 . . . . 1.0 111.019 -178.575 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.47 -169.72 2.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.102 . . . . 1.0 110.335 -177.59 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 14.9 p -75.27 -44.81 42.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 1.0 109.291 -170.021 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' HIS . . . . . 0.407 ' CD2' ' C ' ' A' ' 13' ' ' HIS . 1.1 p-80 -63.18 -19.2 64.28 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.534 1.147 . . . . 1.0 109.632 -175.16 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.519 1.137 . . . . 1.0 109.617 -173.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.043 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -59.29 -15.59 16.75 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 1.0 111.001 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -50.02 -53.43 26.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.561 1.163 . . . . 1.0 109.319 -179.824 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 15.8 pt-20 -99.98 -38.0 8.77 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.476 1.11 . . . . 1.0 110.314 -178.857 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 27.6 m-85 -93.63 70.06 4.15 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.513 1.133 . . . . 1.0 111.001 -175.318 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -99.03 3.91 46.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.112 . . . . 1.0 110.295 173.721 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 19.9 m170 -111.32 39.17 2.37 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.447 1.092 . . . . 1.0 109.61 177.5 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 11.5 p30 -69.06 -24.01 64.11 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.096 . . . . 1.0 109.298 -178.293 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 13.7 m -93.98 17.67 11.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.145 . . . . 1.0 110.023 -179.809 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 179.23 74.94 0.06 OUTLIER Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.473 1.108 . . . . 1.0 111.012 -179.804 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 6.0 t80 -70.64 137.08 49.59 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.488 0.757 . . . . 1.0 110.985 178.915 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -129.69 -172.89 2.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.11 . . . . 1.0 110.295 -177.549 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 8.3 p -75.68 -40.83 40.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.55 1.156 . . . . 1.0 109.317 -169.447 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . 0.442 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.6 OUTLIER -65.65 -13.16 58.61 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 1.0 109.61 -176.174 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -97.21 8.34 44.73 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.5 1.125 . . . . 1.0 109.61 -171.053 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 7.8 pt20 -57.41 129.45 41.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.467 1.105 . . . . 1.0 110.288 178.592 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 82.2 tttt -154.62 144.3 21.54 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.548 1.155 . . . . 1.0 109.302 -179.456 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.229 0.026 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -68.26 -11.32 59.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.498 1.124 . . . . 1.0 111.022 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -77.05 -9.28 58.61 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 1.0 109.274 -178.138 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 44.8 mm-40 -76.25 -17.9 59.26 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 1.0 110.264 -179.097 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.611 ' HA ' ' HE2' ' A' ' 14' ' ' HIS . 26.7 m-85 -79.92 68.96 6.18 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 1.0 111.051 -178.925 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 1.9 mpp_? -59.65 -25.64 64.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 1.0 110.31 178.185 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 16.9 m170 -125.04 61.57 1.18 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.472 1.107 . . . . 1.0 109.642 178.71 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 6.3 p-10 -62.04 -51.28 68.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 1.0 109.299 -178.414 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 69.9 m -85.94 41.58 0.93 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 1.0 109.975 -178.475 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 170.93 59.53 0.04 OUTLIER Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.54 1.15 . . . . 1.0 110.995 -179.609 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 4.3 t80 -72.15 138.06 47.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.461 0.742 . . . . 1.0 110.987 -179.169 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -132.56 -167.35 1.88 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.134 . . . . 1.0 110.285 -176.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 13.8 p -74.0 -44.68 50.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 1.0 109.257 -170.389 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . 0.403 ' CD2' ' C ' ' A' ' 13' ' ' HIS . 1.2 p-80 -65.14 -19.36 65.95 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.117 . . . . 1.0 109.611 -175.43 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.611 ' HE2' ' HA ' ' A' ' 4' ' ' PHE . 0.8 OUTLIER -84.24 -4.81 59.08 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 1.0 109.592 -170.839 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 35.2 mt-30 -64.55 -18.65 65.05 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 1.106 . . . . 1.0 110.279 176.916 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 6.9 ptmm? -128.69 38.04 4.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.536 1.147 . . . . 1.0 109.297 179.125 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.467 1.104 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.035 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -81.17 176.94 9.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 1.0 111.01 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -100.03 -163.04 0.99 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.133 . . . . 1.0 109.322 175.811 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 17.3 pt-20 -62.82 -25.89 68.48 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.463 1.102 . . . . 1.0 110.332 179.103 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.457 ' HA ' ' HE2' ' A' ' 14' ' ' HIS . 68.8 m-85 -84.64 94.54 8.65 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 1.0 111.007 -179.185 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.19 -20.64 64.87 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 1.0 110.332 177.591 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 5.1 m170 -116.2 45.85 1.69 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.547 1.154 . . . . 1.0 109.606 179.03 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 30.0 t70 -65.92 -37.39 85.93 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.483 1.115 . . . . 1.0 109.327 179.353 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 33.0 t -84.28 18.74 2.08 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.498 1.124 . . . . 1.0 109.985 178.769 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -172.59 65.09 0.13 Allowed Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.531 1.144 . . . . 1.0 111.03 -179.791 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 4.2 t80 -68.92 136.8 53.13 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.45 0.735 . . . . 1.0 111.02 -176.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -129.49 -166.57 1.67 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 1.0 110.295 -179.133 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 7.4 p -75.87 -45.25 37.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 1.0 109.28 -170.154 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 1.8 p-80 -65.36 -23.94 67.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 1.0 109.563 -173.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.457 ' HE2' ' HA ' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -84.04 10.32 10.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 1.0 109.557 -172.699 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 6.8 pt20 -58.97 139.6 56.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 1.0 110.345 179.363 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 88.7 tttt -147.4 138.17 23.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 1.0 109.262 178.186 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.229 0.018 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 11.2 p-10 -81.18 5.61 16.38 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.481 1.113 . . . . 1.0 111.007 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -61.4 -41.25 96.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 1.0 109.359 179.793 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 30.6 mm-40 -65.62 -48.96 70.45 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.494 1.121 . . . . 1.0 110.317 -179.903 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 16.6 m-85 -95.52 47.12 1.11 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 1.0 111.049 -179.224 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.429 ' HA ' ' CZ ' ' A' ' 5' ' ' ARG . 0.0 OUTLIER -71.47 -2.53 17.03 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.485 1.115 . . . . 1.0 110.329 178.679 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 11.8 m170 -105.8 36.91 2.38 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.463 1.102 . . . . 1.0 109.58 176.863 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 5.4 p30 -68.37 -25.96 65.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.532 1.145 . . . . 1.0 109.257 -178.874 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 13.0 m -92.56 17.52 10.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.138 . . . . 1.0 110.012 -178.73 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 178.36 77.71 0.06 OUTLIER Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.515 1.134 . . . . 1.0 110.963 -179.907 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.1 t80 -72.11 139.18 48.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 0.775 . . . . 1.0 111.04 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -129.49 -172.87 2.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 1.0 110.299 -176.574 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 12.6 p -75.43 -41.74 42.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 1.0 109.285 -169.768 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . 0.433 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.6 OUTLIER -65.3 -12.03 47.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 1.0 109.607 -175.081 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -100.02 4.12 44.58 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.115 . . . . 1.0 109.576 -170.71 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 33.7 mt-30 -78.41 80.96 4.79 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 1.0 110.311 178.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.2 ptmt -155.08 168.69 26.17 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.453 1.096 . . . . 1.0 109.3 179.578 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.229 0.011 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 6.8 p-10 -68.64 -15.94 63.68 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.144 . . . . 1.0 110.99 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -65.18 -29.2 70.01 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.139 . . . . 1.0 109.305 179.282 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 7.4 mm-40 -73.16 -4.03 30.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 1.0 110.255 -178.022 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 36.4 m-85 -142.33 43.41 1.65 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.533 1.146 . . . . 1.0 110.98 -178.439 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 34.6 mmt-85 -58.72 -28.5 65.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.117 . . . . 1.0 110.258 177.737 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 10.0 m170 -124.76 63.03 1.13 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.473 1.108 . . . . 1.0 109.576 179.297 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 19.9 p-10 -67.19 -42.88 83.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 1.0 109.316 -178.571 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 32.3 t -84.68 28.01 0.7 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.468 1.105 . . . . 1.0 109.989 179.9 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -178.97 65.79 0.08 OUTLIER Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.538 1.149 . . . . 1.0 111.017 179.869 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.9 t80 -73.0 134.43 44.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.442 0.73 . . . . 1.0 110.984 -179.4 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.16 -168.55 2.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.126 . . . . 1.0 110.297 -177.953 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 14.7 p -74.84 -43.4 46.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 1.0 109.329 -170.826 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . 0.439 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.7 OUTLIER -65.29 -13.55 58.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 1.0 109.604 -176.572 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -97.77 -2.22 41.6 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.525 1.141 . . . . 1.0 109.576 -173.054 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -76.14 125.16 28.63 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.499 1.124 . . . . 1.0 110.269 179.192 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 45.8 mtpt -134.27 150.27 50.99 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.483 1.114 . . . . 1.0 109.293 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.109 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.229 0.02 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 9.5 p-10 -84.58 -148.56 0.11 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 1.0 111.003 . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -73.79 -39.09 64.38 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.492 1.12 . . . . 1.0 109.308 -178.536 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . 0.432 ' CD ' ' HZ1' ' A' ' 16' ' ' LYS . 4.4 mm-40 -71.23 -16.0 62.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 1.0 110.331 -177.315 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 48.7 m-85 -144.32 50.06 1.32 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.556 1.16 . . . . 1.0 110.976 -177.314 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.564 ' H ' ' HE2' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -63.58 -23.49 67.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.472 1.107 . . . . 1.0 110.244 176.883 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 25.7 m170 -121.13 59.07 0.95 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.45 1.094 . . . . 1.0 109.602 175.753 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.0 p-10 -57.85 -48.09 80.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 1.0 109.324 -177.268 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 66.5 m -84.36 42.9 0.92 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 1.0 109.932 -177.759 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 160.07 61.51 0.01 OUTLIER Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.5 1.125 . . . . 1.0 110.965 -179.746 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 11.8 t80 -72.14 139.38 48.28 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.455 0.738 . . . . 1.0 110.991 179.886 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -133.83 -171.51 2.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 1.0 110.3 -176.719 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 13.2 p -73.74 -40.96 54.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 1.0 109.282 -170.358 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . 0.441 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.6 OUTLIER -66.4 -12.76 58.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 1.0 109.606 -175.527 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.564 ' HE2' ' H ' ' A' ' 5' ' ' ARG . 0.5 OUTLIER -96.29 17.8 15.12 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.543 1.152 . . . . 1.0 109.624 -168.972 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 27.6 mt-30 -56.56 -36.82 69.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 1.0 110.3 176.296 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.432 ' HZ1' ' CD ' ' A' ' 3' ' ' GLU . 5.3 mmtm -138.17 136.33 36.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.134 . . . . 1.0 109.287 178.262 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.559 1.162 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.05 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 2.5 p30 -151.58 179.4 8.42 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 1.0 110.994 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -92.82 16.58 12.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 1.0 109.271 -176.064 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 35.0 mm-40 -75.89 -23.82 55.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 1.0 110.342 179.105 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.411 ' HA ' ' HE2' ' A' ' 14' ' ' HIS . 54.2 m-85 -83.08 74.6 9.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 1.0 111.007 -177.032 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.451 ' HA ' ' CZ ' ' A' ' 5' ' ' ARG . 0.0 OUTLIER -80.3 -5.27 56.01 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.147 . . . . 1.0 110.292 176.274 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 29.6 m170 -106.97 39.53 1.84 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.554 1.159 . . . . 1.0 109.642 173.957 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.9 p30 -64.84 -27.71 69.06 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.538 1.149 . . . . 1.0 109.293 -178.408 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 12.2 m -91.49 20.02 5.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.52 1.137 . . . . 1.0 109.995 -179.428 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 178.69 73.55 0.06 OUTLIER Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.506 1.129 . . . . 1.0 111.008 -179.445 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 3.9 t80 -71.67 133.5 45.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 0.752 . . . . 1.0 111.033 179.914 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -127.84 -173.47 2.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 1.0 110.255 -178.811 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 8.7 p -73.73 -42.15 54.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.122 . . . . 1.0 109.293 -170.277 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . 0.448 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.6 OUTLIER -65.78 -12.55 54.96 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 1.0 109.63 -174.538 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.411 ' HE2' ' HA ' ' A' ' 4' ' ' PHE . 0.2 OUTLIER -100.05 18.46 18.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 1.0 109.61 -170.796 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -74.44 83.22 1.96 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.117 . . . . 1.0 110.286 176.617 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 8.4 ptmm? -137.48 49.13 2.01 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 1.0 109.276 178.815 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.031 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 9.0 t70 -155.35 -55.92 0.09 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 1.0 110.98 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -71.05 -27.86 63.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 1.0 109.328 -178.216 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 2.3 mp0 -66.3 -31.45 72.26 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.523 1.139 . . . . 1.0 110.27 -178.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.427 ' HA ' ' HE2' ' A' ' 14' ' ' HIS . 42.0 m-85 -144.26 93.44 2.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 1.0 111.002 -178.822 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 20.2 mmm180 -65.08 -22.28 66.94 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 1.0 110.306 179.593 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 7.3 m170 -121.25 54.73 1.09 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 1.0 109.605 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 5.4 p-10 -61.69 -48.91 78.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.13 . . . . 1.0 109.307 -179.583 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 69.6 m -85.62 34.7 0.59 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 1.0 109.996 -179.336 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -178.82 60.74 0.08 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.488 1.117 . . . . 1.0 111.011 -179.43 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.6 t80 -71.27 135.81 47.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.546 0.792 . . . . 1.0 111.017 -177.548 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.95 -168.25 2.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 1.0 110.283 -178.533 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 12.9 p -74.87 -43.48 46.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.497 1.123 . . . . 1.0 109.279 -169.844 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 1.4 p-80 -65.87 -20.95 66.41 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.485 1.116 . . . . 1.0 109.606 -175.292 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.427 ' HE2' ' HA ' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -88.16 -6.78 57.68 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.132 . . . . 1.0 109.558 -173.913 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 12.6 tm0? -79.14 -23.06 44.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 1.0 110.293 177.322 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 15.7 mtmm -109.09 -42.61 4.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 1.0 109.325 -178.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.474 1.109 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.059 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -67.25 -12.85 61.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.538 1.149 . . . . 1.0 111.015 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -72.79 -20.57 61.13 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.532 1.145 . . . . 1.0 109.288 -179.032 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 67.7 mm-40 -79.4 -25.09 42.18 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 1.0 110.313 -179.06 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.629 ' HA ' ' HE2' ' A' ' 14' ' ' HIS . 29.5 m-85 -82.85 70.31 9.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 1.0 110.951 -177.724 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -65.05 -26.31 68.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.517 1.136 . . . . 1.0 110.329 178.39 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 10.2 m170 -123.76 63.68 1.05 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.455 1.097 . . . . 1.0 109.637 179.411 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 19.9 p-10 -68.39 -43.89 76.31 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 1.0 109.269 -179.229 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 31.6 t -85.63 28.94 0.73 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.539 1.149 . . . . 1.0 109.988 179.634 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -177.24 62.18 0.09 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.456 1.097 . . . . 1.0 111.016 -179.512 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 4.7 t80 -71.65 133.69 45.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 0.774 . . . . 1.0 111.001 -179.151 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.33 -170.19 2.33 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.594 1.184 . . . . 1.0 110.33 -178.945 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 14.8 p -71.0 -45.88 70.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.092 . . . . 1.0 109.29 -170.884 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . 0.444 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.7 OUTLIER -64.38 -14.35 55.99 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.108 . . . . 1.0 109.587 -176.433 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.629 ' HE2' ' HA ' ' A' ' 4' ' ' PHE . 0.3 OUTLIER -95.83 18.51 13.02 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 1.0 109.589 -171.403 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 33.4 tp60 -54.94 -36.36 65.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.441 1.088 . . . . 1.0 110.346 178.757 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 11.5 ttpp -87.15 52.4 2.5 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.546 1.154 . . . . 1.0 109.307 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.055 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.402 ' HB2' ' HE ' ' A' ' 5' ' ' ARG . 8.9 m-20 47.34 50.61 14.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 1.0 111.003 . . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -63.03 -29.16 70.61 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 1.0 109.247 -178.508 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.9 mm-40 -65.99 -42.34 89.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.117 . . . . 1.0 110.317 -179.666 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.402 ' HA ' ' HE2' ' A' ' 14' ' ' HIS . 31.3 m-85 -149.99 87.73 1.49 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.528 1.143 . . . . 1.0 111.014 -179.335 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.402 ' HE ' ' HB2' ' A' ' 1' ' ' ASP . 1.0 OUTLIER -61.75 -24.78 67.04 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.479 1.112 . . . . 1.0 110.305 179.711 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 6.8 m170 -122.42 57.33 1.09 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 1.0 109.615 179.456 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 20.2 p-10 -66.86 -41.19 87.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 1.0 109.297 179.71 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 32.5 t -85.19 23.29 1.29 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 1.0 110.019 178.536 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -170.57 63.48 0.17 Allowed Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.458 1.099 . . . . 1.0 110.957 -179.461 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 5.3 t80 -69.9 133.31 47.19 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.507 0.769 . . . . 1.0 110.993 -178.539 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.44 -168.62 2.04 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.113 . . . . 1.0 110.315 -179.517 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 14.7 p -75.84 -43.31 39.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.514 1.134 . . . . 1.0 109.337 -170.95 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . 0.432 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.8 OUTLIER -65.44 -14.58 61.25 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 1.0 109.649 -175.833 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.402 ' HE2' ' HA ' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -97.51 10.67 39.21 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.504 1.127 . . . . 1.0 109.616 -173.677 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 63.4 tp60 -74.83 139.91 43.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.115 . . . . 1.0 110.308 178.891 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 94.5 mttt -116.77 164.17 15.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 1.0 109.317 179.8 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.047 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 4.8 m-20 -59.41 154.92 15.86 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.486 1.116 . . . . 1.0 111.012 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -86.31 22.04 1.91 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.494 1.122 . . . . 1.0 109.3 -178.746 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.5 mm-40 -65.51 -40.29 92.84 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.106 . . . . 1.0 110.331 179.21 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.5 ' HA ' ' HE2' ' A' ' 14' ' ' HIS . 35.1 m-85 -148.67 116.78 6.41 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 1.0 111.015 179.551 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 45.5 mmt-85 -99.98 -17.19 17.66 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.127 . . . . 1.0 110.29 177.778 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 8.9 m170 -120.69 58.07 0.95 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.135 . . . . 1.0 109.611 179.148 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 20.1 p-10 -68.62 -39.96 80.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.152 . . . . 1.0 109.288 -178.487 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 32.4 t -84.9 21.32 1.61 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.504 1.127 . . . . 1.0 110.004 178.827 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -171.24 66.72 0.14 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.486 1.116 . . . . 1.0 110.935 -179.931 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 3.9 t80 -72.18 132.33 43.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 0.77 . . . . 1.0 110.997 -178.694 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -130.81 -170.34 2.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.556 1.16 . . . . 1.0 110.295 -179.551 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 14.3 p -74.24 -44.63 48.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 1.0 109.31 -170.612 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . 0.417 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.9 OUTLIER -64.26 -15.96 61.15 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 1.0 109.598 -174.777 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.5 ' HE2' ' HA ' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -95.84 5.56 51.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 1.0 109.627 -172.938 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 63.2 tp60 -70.84 -27.6 63.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 1.0 110.299 177.509 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 44.8 mtmt 56.93 39.65 29.31 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.524 1.14 . . . . 1.0 109.314 179.954 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.542 1.151 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.05 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 3.1 m-20 -62.91 -18.9 63.66 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.118 . . . . 1.0 110.998 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -56.64 -40.49 75.53 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 1.0 109.299 178.593 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 5.1 mm-40 -95.07 -48.87 5.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.12 . . . . 1.0 110.339 178.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.682 ' HA ' ' HE2' ' A' ' 14' ' ' HIS . 42.0 m-85 -87.44 71.2 9.9 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.452 1.095 . . . . 1.0 111.034 -178.523 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 7.4 tpp85 -71.99 -26.06 62.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.52 1.138 . . . . 1.0 110.309 179.176 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . 0.49 ' H ' ' CE1' ' A' ' 14' ' ' HIS . 14.1 m170 -126.33 62.23 1.28 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.547 1.154 . . . . 1.0 109.588 179.62 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 20.6 p-10 -66.9 -42.26 85.76 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.491 1.12 . . . . 1.0 109.303 -178.843 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 29.9 t -87.39 31.82 0.73 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 1.0 110.012 179.651 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 177.79 61.26 0.07 OUTLIER Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.467 1.104 . . . . 1.0 110.988 -179.454 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 8.3 t80 -71.31 135.64 47.48 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 0.745 . . . . 1.0 111.008 -178.799 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . 0.404 ' OE1' ' HB2' ' A' ' 14' ' ' HIS . 0.2 OUTLIER -131.91 -170.57 2.43 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.133 . . . . 1.0 110.317 -178.847 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 14.9 p -70.04 -45.77 75.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 1.0 109.244 -170.596 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . 0.442 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.7 OUTLIER -64.68 -15.09 60.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.11 . . . . 1.0 109.587 -176.087 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.682 ' HE2' ' HA ' ' A' ' 4' ' ' PHE . 1.3 t60 -90.64 17.32 7.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.439 1.087 . . . . 1.0 109.619 -170.029 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 6.8 mm-40 -57.82 -32.64 67.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.136 . . . . 1.0 110.344 177.181 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -139.39 49.45 1.82 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.531 1.144 . . . . 1.0 109.288 177.429 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.138 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.052 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 24.1 t0 -144.42 175.93 9.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.493 1.121 . . . . 1.0 111.015 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -94.97 -43.59 8.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.545 1.153 . . . . 1.0 109.279 179.624 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 34.3 mm-40 -71.04 -54.71 10.22 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.512 1.133 . . . . 1.0 110.317 -179.364 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 23.1 m-85 -82.08 64.67 6.87 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 1.0 110.992 177.632 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.45 ' HA ' ' CZ ' ' A' ' 5' ' ' ARG . 0.0 OUTLIER -74.48 -1.1 19.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 1.0 110.279 -179.97 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 9.7 m170 -111.63 40.03 2.22 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 1.0 109.602 175.009 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -65.84 -37.36 86.0 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.45 1.094 . . . . 1.0 109.321 -178.486 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 32.7 t -88.61 28.45 1.13 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 1.0 110.02 179.396 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 176.44 68.41 0.06 OUTLIER Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.509 1.131 . . . . 1.0 110.964 -179.829 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 3.3 t80 -70.8 137.92 49.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 0.776 . . . . 1.0 110.989 -179.931 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -130.48 -172.3 2.77 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 1.0 110.297 -177.424 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 8.3 p -75.13 -42.65 44.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 1.0 109.326 -169.963 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . 0.422 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.8 OUTLIER -64.36 -16.13 61.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.115 . . . . 1.0 109.588 -175.108 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -94.89 -10.19 31.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.143 . . . . 1.0 109.569 -173.816 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 41.9 tt0 -71.29 128.93 37.51 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 1.0 110.324 178.195 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 30.7 mmtm -133.64 163.24 29.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 1.0 109.285 -179.829 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.431 1.082 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.049 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 7.3 p-10 -92.66 -153.84 0.36 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.456 1.098 . . . . 1.0 111.019 . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -68.49 -41.5 79.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 1.0 109.295 -179.287 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 39.1 mm-40 -66.67 -56.92 8.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 1.0 110.295 -178.473 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 24.6 m-85 -85.81 49.97 1.88 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 1.0 110.99 -179.01 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.472 ' HA ' ' CZ ' ' A' ' 5' ' ' ARG . 0.0 OUTLIER -74.56 -0.96 19.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.469 1.106 . . . . 1.0 110.265 177.873 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 10.9 m170 -108.75 37.97 2.39 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.508 1.13 . . . . 1.0 109.599 177.326 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 7.5 p30 -69.06 -24.18 64.14 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 1.0 109.328 -179.103 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 13.4 m -93.86 19.69 8.6 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 1.0 110.009 -178.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 174.85 78.89 0.05 OUTLIER Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.488 1.117 . . . . 1.0 110.976 -179.903 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.3 t80 -72.45 140.11 48.1 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.455 0.738 . . . . 1.0 110.995 -179.737 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -129.98 -172.44 2.78 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.554 1.159 . . . . 1.0 110.313 -176.399 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 15.0 p -75.76 -42.83 40.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.526 1.141 . . . . 1.0 109.268 -169.589 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . 0.423 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.7 OUTLIER -63.73 -15.4 58.44 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 1.0 109.585 -175.926 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -96.07 -4.5 42.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 1.0 109.64 -173.847 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 59.8 tt0 -76.16 131.35 39.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 1.0 110.299 179.773 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -144.56 165.2 28.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 1.0 109.249 178.789 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.058 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 4.2 m-20 -65.46 112.85 3.75 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.149 . . . . 1.0 111.007 . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -74.56 -31.01 61.94 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.451 1.095 . . . . 1.0 109.284 -179.886 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.4 pm0 -74.97 -4.09 36.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 1.0 110.279 -179.246 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 27.2 m-85 -145.93 39.0 1.11 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.152 . . . . 1.0 110.98 179.266 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -59.55 -24.09 63.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 1.0 110.314 178.335 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 16.6 m170 -124.55 61.85 1.13 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 1.0 109.617 177.547 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 18.2 p-10 -66.17 -40.01 90.19 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.48 1.112 . . . . 1.0 109.281 -178.544 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 50.9 p -85.42 32.05 0.57 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.464 1.102 . . . . 1.0 110.028 179.685 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 172.15 67.46 0.04 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.511 1.132 . . . . 1.0 111.001 -179.572 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.438 ' HH ' ' HA ' ' A' ' 15' ' ' GLN . 3.0 t80 -72.54 134.94 45.48 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 0.754 . . . . 1.0 110.973 -179.654 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.04 -168.64 2.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.429 1.081 . . . . 1.0 110.318 -177.953 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 12.7 p -76.19 -41.67 37.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 1.0 109.303 -170.302 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . 0.427 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.8 OUTLIER -67.23 -13.02 61.58 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.147 . . . . 1.0 109.588 -175.14 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -98.77 10.5 41.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.117 . . . . 1.0 109.562 -170.746 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . 0.438 ' HA ' ' HH ' ' A' ' 10' ' ' TYR . 33.2 mt-30 -71.64 137.79 48.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 1.0 110.307 177.464 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 5.2 mptp? -84.27 62.31 7.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.125 . . . . 1.0 109.293 -179.747 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.453 1.095 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.052 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 24.4 t70 -64.27 -33.88 76.83 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 1.0 111.053 . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -71.47 -27.84 63.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.147 . . . . 1.0 109.261 -178.517 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 30.4 mm-40 -72.49 -10.89 60.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.132 . . . . 1.0 110.285 -177.139 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 24.4 m-85 -148.9 41.66 0.93 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.526 1.142 . . . . 1.0 110.972 -179.573 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.89 -20.47 65.92 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.518 1.136 . . . . 1.0 110.271 178.527 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 26.4 m170 -119.52 58.61 0.87 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 1.0 109.645 174.786 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.5 p-10 -59.45 -48.7 80.65 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.533 1.146 . . . . 1.0 109.303 -177.362 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 57.2 m -85.01 39.67 0.78 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 1.0 109.987 -177.8 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 166.5 59.86 0.03 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.5 1.125 . . . . 1.0 111.023 -179.59 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 9.6 t80 -71.46 137.75 48.49 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 0.777 . . . . 1.0 110.982 -179.812 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -133.27 -171.94 2.82 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.551 1.157 . . . . 1.0 110.302 -177.53 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 12.7 p -71.66 -43.69 70.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 1.0 109.309 -170.672 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . 0.451 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.6 OUTLIER -64.69 -12.98 52.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 1.0 109.574 -175.957 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -95.35 15.36 19.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 1.0 109.594 -170.521 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 35.8 tt0 -56.01 -41.84 75.53 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.129 . . . . 1.0 110.319 178.098 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 5.3 pttt -160.66 150.97 17.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.546 1.154 . . . . 1.0 109.261 178.88 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.533 1.145 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.074 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 5.1 t70 -153.12 174.83 13.72 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.544 1.152 . . . . 1.0 111.019 . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -99.04 -35.6 9.98 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.492 1.12 . . . . 1.0 109.317 -178.878 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 25.0 mt-10 -98.61 -48.73 4.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 1.0 110.3 -175.143 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.54 ' HA ' ' HE2' ' A' ' 14' ' ' HIS . 31.8 m-85 -74.63 105.51 5.76 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.507 1.13 . . . . 1.0 110.969 -175.235 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.418 ' H ' ' HE2' ' A' ' 14' ' ' HIS . 0.4 OUTLIER -99.99 -23.78 14.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 1.0 110.343 175.872 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . 0.416 ' H ' ' CE1' ' A' ' 14' ' ' HIS . 15.3 m170 -124.8 61.73 1.16 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.497 1.123 . . . . 1.0 109.593 178.678 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 16.6 p-10 -67.32 -39.16 85.85 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 1.0 109.303 -177.824 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 41.7 p -85.9 30.82 0.64 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.469 1.105 . . . . 1.0 110.033 179.553 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 172.95 65.38 0.05 OUTLIER Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.495 1.122 . . . . 1.0 111.033 -179.535 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 9.2 t80 -71.55 136.67 47.58 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 0.767 . . . . 1.0 110.992 -179.684 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -132.3 -171.09 2.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 1.0 110.303 -178.28 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 15.0 p -72.36 -42.37 65.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.513 1.133 . . . . 1.0 109.282 -170.017 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . 0.437 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.7 OUTLIER -67.04 -13.64 62.12 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.509 1.131 . . . . 1.0 109.617 -175.589 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.54 ' HE2' ' HA ' ' A' ' 4' ' ' PHE . 0.6 OUTLIER -94.98 22.92 6.01 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 1.0 109.6 -169.045 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 25.8 mt-30 -59.35 -29.91 68.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.44 1.088 . . . . 1.0 110.281 176.652 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 10.2 tptp -149.58 150.55 32.41 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.561 1.163 . . . . 1.0 109.307 178.112 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.05 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 4.4 m-20 -79.25 179.29 7.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 1.0 110.998 . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -68.92 -24.26 64.27 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 1.0 109.284 178.928 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -63.06 -33.8 76.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.49 1.119 . . . . 1.0 110.268 179.433 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 44.7 m-85 -145.64 83.35 1.65 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 1.0 111.015 -179.899 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -62.21 -23.06 66.42 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.472 1.107 . . . . 1.0 110.275 -178.548 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 5.0 m170 -120.33 48.93 1.49 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.132 . . . . 1.0 109.608 -179.777 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 35.6 t70 -63.5 -45.51 90.35 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.446 1.091 . . . . 1.0 109.286 178.634 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 83.5 p -83.09 36.47 0.51 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 1.0 109.993 178.682 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 172.72 60.71 0.05 OUTLIER Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.461 1.101 . . . . 1.0 110.999 -178.711 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.1 t80 -70.76 139.11 50.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 0.752 . . . . 1.0 110.946 -175.566 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.77 -171.77 2.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.449 1.093 . . . . 1.0 110.264 -178.938 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 14.4 p -73.8 -43.0 54.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.425 1.078 . . . . 1.0 109.251 -170.882 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . 0.459 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.6 OUTLIER -65.02 -12.5 51.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 1.0 109.625 -175.532 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -99.98 4.38 44.84 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.446 1.091 . . . . 1.0 109.621 -172.794 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 7.6 tp-100 -68.52 135.21 51.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 1.0 110.302 179.255 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 95.6 mttt -118.78 -24.77 6.54 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 1.0 109.307 -179.459 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.504 1.127 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.044 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -66.52 -17.76 64.99 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.507 1.129 . . . . 1.0 111.01 . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -84.79 -42.35 15.24 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.495 1.122 . . . . 1.0 109.308 -176.722 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 8.0 pt-20 -82.28 -24.77 34.54 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.447 1.092 . . . . 1.0 110.3 -176.776 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 29.9 m-85 -142.02 80.24 1.71 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 1.0 110.995 179.694 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 8.8 tpm_? -70.95 -25.65 62.82 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.565 1.165 . . . . 1.0 110.323 177.597 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 9.3 m170 -97.05 46.56 1.04 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 1.0 109.634 177.547 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 5.5 p-10 -65.17 -42.08 94.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.115 . . . . 1.0 109.31 -178.69 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 32.7 t -87.52 30.07 0.83 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.495 1.122 . . . . 1.0 110.032 -179.765 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 178.84 65.64 0.07 OUTLIER Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.474 1.109 . . . . 1.0 110.992 -179.648 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.8 t80 -72.17 136.73 46.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 0.77 . . . . 1.0 111.009 -179.289 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.3 -170.39 2.36 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.486 1.116 . . . . 1.0 110.262 -177.712 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 8.1 p -75.79 -43.28 40.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 1.0 109.298 -169.936 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . 0.426 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.9 OUTLIER -63.98 -17.44 63.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.56 1.163 . . . . 1.0 109.656 -175.845 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -93.47 -16.14 24.83 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 1.0 109.649 -175.249 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 3.5 tm0? -69.37 -37.24 77.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.505 1.128 . . . . 1.0 110.328 177.664 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 63.5 mttp -104.22 27.04 8.11 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 1.0 109.291 -179.533 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.07 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -74.99 83.13 2.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.128 . . . . 1.0 111.032 . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -63.53 -21.16 66.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 1.0 109.311 -179.058 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 26.8 mp0 -69.4 -47.2 64.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.132 . . . . 1.0 110.293 -179.434 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 30.1 m-85 -155.0 81.37 1.07 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 1.0 110.989 -178.269 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.69 -1.77 58.1 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.456 1.097 . . . . 1.0 110.297 177.359 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 14.9 m170 -116.46 43.11 2.27 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.532 1.145 . . . . 1.0 109.629 176.747 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.9 p-10 -60.81 -46.86 88.89 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 1.0 109.305 -178.281 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 71.0 m -88.6 37.05 0.81 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 1.0 110.005 -178.892 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 175.42 61.71 0.06 OUTLIER Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.493 1.121 . . . . 1.0 111.023 -179.631 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 3.1 t80 -71.06 138.37 49.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 0.76 . . . . 1.0 111.019 -178.575 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.47 -169.72 2.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.102 . . . . 1.0 110.335 -177.59 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 14.9 p -75.27 -44.81 42.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 1.0 109.291 -170.021 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . 0.407 ' CD2' ' C ' ' A' ' 13' ' ' HIS . 1.1 p-80 -63.18 -19.2 64.28 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.534 1.147 . . . . 1.0 109.632 -175.16 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -89.67 -13.42 37.02 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.519 1.137 . . . . 1.0 109.617 -173.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -69.92 -15.73 63.11 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.106 . . . . 1.0 110.291 178.715 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -132.06 26.48 4.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 1.0 109.253 179.296 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 19.9 m170 . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.61 -0.515 . . . . 1.0 109.61 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 11.5 p30 -69.06 -24.01 64.11 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.096 . . . . 1.0 109.298 -178.293 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 13.7 m -93.98 17.67 11.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.145 . . . . 1.0 110.023 -179.809 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 179.23 74.94 0.06 OUTLIER Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.473 1.108 . . . . 1.0 111.012 -179.804 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 6.0 t80 -70.64 137.08 49.59 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.488 0.757 . . . . 1.0 110.985 178.915 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -129.69 -172.89 2.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.11 . . . . 1.0 110.295 -177.549 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 8.3 p -75.68 -40.83 40.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.55 1.156 . . . . 1.0 109.317 -169.447 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -65.65 -13.16 58.61 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 1.0 109.61 -176.174 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.5 1.125 . . . . 1.0 109.61 -171.053 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 16.9 m170 . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.642 -0.503 . . . . 1.0 109.642 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 6.3 p-10 -62.04 -51.28 68.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 1.0 109.299 -178.414 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 69.9 m -85.94 41.58 0.93 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 1.0 109.975 -178.475 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 170.93 59.53 0.04 OUTLIER Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.54 1.15 . . . . 1.0 110.995 -179.609 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 4.3 t80 -72.15 138.06 47.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.461 0.742 . . . . 1.0 110.987 -179.169 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -132.56 -167.35 1.88 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.134 . . . . 1.0 110.285 -176.989 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 13.8 p -74.0 -44.68 50.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 1.0 109.257 -170.389 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -65.14 -19.36 65.95 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.117 . . . . 1.0 109.611 -175.43 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 1.0 109.592 -170.839 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 5.1 m170 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.606 -0.516 . . . . 1.0 109.606 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 30.0 t70 -65.92 -37.39 85.93 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.483 1.115 . . . . 1.0 109.327 179.353 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 33.0 t -84.28 18.74 2.08 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.498 1.124 . . . . 1.0 109.985 178.769 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -172.59 65.09 0.13 Allowed Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.531 1.144 . . . . 1.0 111.03 -179.791 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 4.2 t80 -68.92 136.8 53.13 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.45 0.735 . . . . 1.0 111.02 -176.982 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -129.49 -166.57 1.67 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 1.0 110.295 -179.133 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 7.4 p -75.87 -45.25 37.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 1.0 109.28 -170.154 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -65.36 -23.94 67.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 1.0 109.563 -173.99 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 1.0 109.557 -172.699 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 11.8 m170 . . . . . 0 N--CA 1.452 -0.353 0 N-CA-C 109.58 -0.526 . . . . 1.0 109.58 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 5.4 p30 -68.37 -25.96 65.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.532 1.145 . . . . 1.0 109.257 -178.874 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 13.0 m -92.56 17.52 10.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.138 . . . . 1.0 110.012 -178.73 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 178.36 77.71 0.06 OUTLIER Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.515 1.134 . . . . 1.0 110.963 -179.907 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.1 t80 -72.11 139.18 48.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 0.775 . . . . 1.0 111.04 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -129.49 -172.87 2.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 1.0 110.299 -176.574 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 12.6 p -75.43 -41.74 42.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 1.0 109.285 -169.768 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -65.3 -12.03 47.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 1.0 109.607 -175.081 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.115 . . . . 1.0 109.576 -170.71 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 10.0 m170 . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.576 -0.527 . . . . 1.0 109.576 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 19.9 p-10 -67.19 -42.88 83.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 1.0 109.316 -178.571 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 32.3 t -84.68 28.01 0.7 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.468 1.105 . . . . 1.0 109.989 179.9 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -178.97 65.79 0.08 OUTLIER Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.538 1.149 . . . . 1.0 111.017 179.869 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.9 t80 -73.0 134.43 44.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.442 0.73 . . . . 1.0 110.984 -179.4 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.16 -168.55 2.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.126 . . . . 1.0 110.297 -177.953 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 14.7 p -74.84 -43.4 46.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 1.0 109.329 -170.826 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -65.29 -13.55 58.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 1.0 109.604 -176.572 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.437 0 O-C-N 124.525 1.141 . . . . 1.0 109.576 -173.054 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 25.7 m170 . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.602 -0.518 . . . . 1.0 109.602 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.0 p-10 -57.85 -48.09 80.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 1.0 109.324 -177.268 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 66.5 m -84.36 42.9 0.92 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 1.0 109.932 -177.759 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 160.07 61.51 0.01 OUTLIER Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.5 1.125 . . . . 1.0 110.965 -179.746 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 11.8 t80 -72.14 139.38 48.28 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.455 0.738 . . . . 1.0 110.991 179.886 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -133.83 -171.51 2.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 1.0 110.3 -176.719 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 13.2 p -73.74 -40.96 54.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 1.0 109.282 -170.358 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -66.4 -12.76 58.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 1.0 109.606 -175.527 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 2.6 t-80 . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.543 1.152 . . . . 1.0 109.624 -168.972 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 29.6 m170 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.642 -0.503 . . . . 1.0 109.642 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.9 p30 -64.84 -27.71 69.06 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.538 1.149 . . . . 1.0 109.293 -178.408 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 12.2 m -91.49 20.02 5.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.52 1.137 . . . . 1.0 109.995 -179.428 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 178.69 73.55 0.06 OUTLIER Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.506 1.129 . . . . 1.0 111.008 -179.445 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 3.9 t80 -71.67 133.5 45.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 0.752 . . . . 1.0 111.033 179.914 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -127.84 -173.47 2.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 1.0 110.255 -178.811 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 8.7 p -73.73 -42.15 54.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.122 . . . . 1.0 109.293 -170.277 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -65.78 -12.55 54.96 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 1.0 109.63 -174.538 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 1.0 109.61 -170.796 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 7.3 m170 . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.605 -0.517 . . . . 1.0 109.605 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 5.4 p-10 -61.69 -48.91 78.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.13 . . . . 1.0 109.307 -179.583 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 69.6 m -85.62 34.7 0.59 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 1.0 109.996 -179.336 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -178.82 60.74 0.08 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.488 1.117 . . . . 1.0 111.011 -179.43 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.6 t80 -71.27 135.81 47.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.546 0.792 . . . . 1.0 111.017 -177.548 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.95 -168.25 2.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 1.0 110.283 -178.533 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 12.9 p -74.87 -43.48 46.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.497 1.123 . . . . 1.0 109.279 -169.844 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -65.87 -20.95 66.41 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.485 1.116 . . . . 1.0 109.606 -175.292 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.132 . . . . 1.0 109.558 -173.913 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 10.2 m170 . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.637 -0.505 . . . . 1.0 109.637 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 19.9 p-10 -68.39 -43.89 76.31 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 1.0 109.269 -179.229 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 31.6 t -85.63 28.94 0.73 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.539 1.149 . . . . 1.0 109.988 179.634 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -177.24 62.18 0.09 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.456 1.097 . . . . 1.0 111.016 -179.512 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 4.7 t80 -71.65 133.69 45.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 0.774 . . . . 1.0 111.001 -179.151 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 11' ' ' GLU . . . . . 0.406 ' OE2' ' CE1' ' A' ' 13' ' ' HIS . 0.2 OUTLIER -131.33 -170.19 2.33 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.594 1.184 . . . . 1.0 110.33 -178.945 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 12' ' ' VAL . . . . . 0.403 HG13 ' N ' ' A' ' 13' ' ' HIS . 14.8 p -71.0 -45.88 70.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.092 . . . . 1.0 109.29 -170.884 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 13' ' ' HIS . . . . . 0.406 ' CE1' ' OE2' ' A' ' 11' ' ' GLU . 0.2 OUTLIER -64.38 -14.35 55.99 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.108 . . . . 1.0 109.587 -176.433 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 1.0 109.589 -171.403 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 6.8 m170 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.615 -0.513 . . . . 1.0 109.615 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 20.2 p-10 -66.86 -41.19 87.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 1.0 109.297 179.71 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 32.5 t -85.19 23.29 1.29 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 1.0 110.019 178.536 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -170.57 63.48 0.17 Allowed Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.458 1.099 . . . . 1.0 110.957 -179.461 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 5.3 t80 -69.9 133.31 47.19 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.507 0.769 . . . . 1.0 110.993 -178.539 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.44 -168.62 2.04 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.113 . . . . 1.0 110.315 -179.517 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 14.7 p -75.84 -43.31 39.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.514 1.134 . . . . 1.0 109.337 -170.95 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -65.44 -14.58 61.25 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 1.0 109.649 -175.833 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.427 0 O-C-N 124.504 1.127 . . . . 1.0 109.616 -173.677 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 8.9 m170 . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.611 -0.515 . . . . 1.0 109.611 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 20.1 p-10 -68.62 -39.96 80.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.152 . . . . 1.0 109.288 -178.487 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 32.4 t -84.9 21.32 1.61 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.504 1.127 . . . . 1.0 110.004 178.827 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -171.24 66.72 0.14 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.486 1.116 . . . . 1.0 110.935 -179.931 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 3.9 t80 -72.18 132.33 43.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 0.77 . . . . 1.0 110.997 -178.694 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -130.81 -170.34 2.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.556 1.16 . . . . 1.0 110.295 -179.551 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 14.3 p -74.24 -44.63 48.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 1.0 109.31 -170.612 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -64.26 -15.96 61.15 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 1.0 109.598 -174.777 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 1.0 109.627 -172.938 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 14.1 m170 . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.588 -0.523 . . . . 1.0 109.588 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 20.6 p-10 -66.9 -42.26 85.76 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.491 1.12 . . . . 1.0 109.303 -178.843 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 29.9 t -87.39 31.82 0.73 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 1.0 110.012 179.651 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 177.79 61.26 0.07 OUTLIER Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.467 1.104 . . . . 1.0 110.988 -179.454 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 8.3 t80 -71.31 135.64 47.48 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 0.745 . . . . 1.0 111.008 -178.799 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 11' ' ' GLU . . . . . 0.404 ' OE1' ' HB2' ' A' ' 14' ' ' HIS . 0.2 OUTLIER -131.91 -170.57 2.43 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.133 . . . . 1.0 110.317 -178.847 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 12' ' ' VAL . . . . . 0.401 HG13 ' N ' ' A' ' 13' ' ' HIS . 14.9 p -70.04 -45.77 75.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 1.0 109.244 -170.596 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 13' ' ' HIS . . . . . 0.401 ' N ' HG13 ' A' ' 12' ' ' VAL . 0.2 OUTLIER -64.68 -15.09 60.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.11 . . . . 1.0 109.587 -176.087 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 14' ' ' HIS . . . . . 0.404 ' HB2' ' OE1' ' A' ' 11' ' ' GLU . 2.9 t-80 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.439 1.087 . . . . 1.0 109.619 -170.029 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 9.7 m170 . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 109.602 -0.518 . . . . 1.0 109.602 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -65.84 -37.36 86.0 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.45 1.094 . . . . 1.0 109.321 -178.486 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 32.7 t -88.61 28.45 1.13 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 1.0 110.02 179.396 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 176.44 68.41 0.06 OUTLIER Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.509 1.131 . . . . 1.0 110.964 -179.829 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 3.3 t80 -70.8 137.92 49.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 0.776 . . . . 1.0 110.989 -179.931 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -130.48 -172.3 2.77 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 1.0 110.297 -177.424 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 8.3 p -75.13 -42.65 44.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 1.0 109.326 -169.963 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -64.36 -16.13 61.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.115 . . . . 1.0 109.588 -175.108 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.143 . . . . 1.0 109.569 -173.816 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 10.9 m170 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.599 -0.519 . . . . 1.0 109.599 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 7.5 p30 -69.06 -24.18 64.14 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 1.0 109.328 -179.103 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 13.4 m -93.86 19.69 8.6 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 1.0 110.009 -178.983 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 174.85 78.89 0.05 OUTLIER Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.488 1.117 . . . . 1.0 110.976 -179.903 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.3 t80 -72.45 140.11 48.1 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.455 0.738 . . . . 1.0 110.995 -179.737 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -129.98 -172.44 2.78 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.554 1.159 . . . . 1.0 110.313 -176.399 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 15.0 p -75.76 -42.83 40.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.526 1.141 . . . . 1.0 109.268 -169.589 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -63.73 -15.4 58.44 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 1.0 109.585 -175.926 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 1.0 109.64 -173.847 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 16.6 m170 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.617 -0.512 . . . . 1.0 109.617 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 18.2 p-10 -66.17 -40.01 90.19 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.48 1.112 . . . . 1.0 109.281 -178.544 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 50.9 p -85.42 32.05 0.57 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.464 1.102 . . . . 1.0 110.028 179.685 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 172.15 67.46 0.04 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.511 1.132 . . . . 1.0 111.001 -179.572 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 3.0 t80 -72.54 134.94 45.48 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 0.754 . . . . 1.0 110.973 -179.654 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.04 -168.64 2.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.429 1.081 . . . . 1.0 110.318 -177.953 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 12.7 p -76.19 -41.67 37.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 1.0 109.303 -170.302 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -67.23 -13.02 61.58 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.147 . . . . 1.0 109.588 -175.14 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.117 . . . . 1.0 109.562 -170.746 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 26.4 m170 . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.645 -0.502 . . . . 1.0 109.645 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.5 p-10 -59.45 -48.7 80.65 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.533 1.146 . . . . 1.0 109.303 -177.362 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 57.2 m -85.01 39.67 0.78 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 1.0 109.987 -177.8 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 166.5 59.86 0.03 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.5 1.125 . . . . 1.0 111.023 -179.59 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 9.6 t80 -71.46 137.75 48.49 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 0.777 . . . . 1.0 110.982 -179.812 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -133.27 -171.94 2.82 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.551 1.157 . . . . 1.0 110.302 -177.53 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 12.7 p -71.66 -43.69 70.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 1.0 109.309 -170.672 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -64.69 -12.98 52.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 1.0 109.574 -175.957 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 1.0 109.594 -170.521 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 15.3 m170 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.593 -0.521 . . . . 1.0 109.593 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 16.6 p-10 -67.32 -39.16 85.85 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 1.0 109.303 -177.824 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 41.7 p -85.9 30.82 0.64 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.469 1.105 . . . . 1.0 110.033 179.553 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 172.95 65.38 0.05 OUTLIER Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.495 1.122 . . . . 1.0 111.033 -179.535 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 9.2 t80 -71.55 136.67 47.58 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 0.767 . . . . 1.0 110.992 -179.684 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 11' ' ' GLU . . . . . 0.403 ' OE2' ' CE1' ' A' ' 13' ' ' HIS . 0.2 OUTLIER -132.3 -171.09 2.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 1.0 110.303 -178.28 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 15.0 p -72.36 -42.37 65.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.513 1.133 . . . . 1.0 109.282 -170.017 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 13' ' ' HIS . . . . . 0.403 ' CE1' ' OE2' ' A' ' 11' ' ' GLU . 0.2 OUTLIER -67.04 -13.64 62.12 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.509 1.131 . . . . 1.0 109.617 -175.589 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 1.0 109.6 -169.045 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 5.0 m170 . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.608 -0.516 . . . . 1.0 109.608 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 35.6 t70 -63.5 -45.51 90.35 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.446 1.091 . . . . 1.0 109.286 178.634 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 83.5 p -83.09 36.47 0.51 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 1.0 109.993 178.682 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 172.72 60.71 0.05 OUTLIER Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.461 1.101 . . . . 1.0 110.999 -178.711 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.1 t80 -70.76 139.11 50.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 0.752 . . . . 1.0 110.946 -175.566 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.77 -171.77 2.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.449 1.093 . . . . 1.0 110.264 -178.938 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 14.4 p -73.8 -43.0 54.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.425 1.078 . . . . 1.0 109.251 -170.882 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -65.02 -12.5 51.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 1.0 109.625 -175.532 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.446 1.091 . . . . 1.0 109.621 -172.794 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 9.3 m170 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.634 -0.506 . . . . 1.0 109.634 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 5.5 p-10 -65.17 -42.08 94.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.115 . . . . 1.0 109.31 -178.69 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 32.7 t -87.52 30.07 0.83 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.495 1.122 . . . . 1.0 110.032 -179.765 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 178.84 65.64 0.07 OUTLIER Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.474 1.109 . . . . 1.0 110.992 -179.648 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.8 t80 -72.17 136.73 46.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 0.77 . . . . 1.0 111.009 -179.289 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.3 -170.39 2.36 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.486 1.116 . . . . 1.0 110.262 -177.712 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 8.1 p -75.79 -43.28 40.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 1.0 109.298 -169.936 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -63.98 -17.44 63.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.56 1.163 . . . . 1.0 109.656 -175.845 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 1.0 109.649 -175.249 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 14.9 m170 . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.629 -0.508 . . . . 1.0 109.629 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.9 p-10 -60.81 -46.86 88.89 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 1.0 109.305 -178.281 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 71.0 m -88.6 37.05 0.81 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 1.0 110.005 -178.892 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 175.42 61.71 0.06 OUTLIER Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.493 1.121 . . . . 1.0 111.023 -179.631 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 3.1 t80 -71.06 138.37 49.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 0.76 . . . . 1.0 111.019 -178.575 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.47 -169.72 2.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.102 . . . . 1.0 110.335 -177.59 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 14.9 p -75.27 -44.81 42.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 1.0 109.291 -170.021 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -63.18 -19.2 64.28 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.534 1.147 . . . . 1.0 109.632 -175.16 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.519 1.137 . . . . 1.0 109.617 -173.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.043 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -59.29 -15.59 16.75 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 1.0 111.001 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -50.02 -53.43 26.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.561 1.163 . . . . 1.0 109.319 -179.824 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 15.8 pt-20 -99.98 -38.0 8.77 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.476 1.11 . . . . 1.0 110.314 -178.857 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 27.6 m-85 -93.63 70.06 4.15 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.513 1.133 . . . . 1.0 111.001 -175.318 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.406 HH11 ' HD3' ' A' ' 5' ' ' ARG . 0.0 OUTLIER -99.03 3.91 46.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.112 . . . . 1.0 110.295 173.721 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 19.9 m170 -111.32 39.17 2.37 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.447 1.092 . . . . 1.0 109.61 177.5 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 11.5 p30 -69.06 -24.01 64.11 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.096 . . . . 1.0 109.298 -178.293 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 13.7 m -93.98 17.67 11.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.145 . . . . 1.0 110.023 -179.809 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 179.23 74.94 0.06 OUTLIER Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.473 1.108 . . . . 1.0 111.012 -179.804 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 6.0 t80 -70.64 137.08 49.59 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.488 0.757 . . . . 1.0 110.985 178.915 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -129.69 -172.89 2.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.11 . . . . 1.0 110.295 -177.549 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 8.3 p -75.68 -40.83 40.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.55 1.156 . . . . 1.0 109.317 -169.447 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' HIS . . . . . 0.442 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.6 OUTLIER -65.65 -13.16 58.61 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 1.0 109.61 -176.174 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -97.21 8.34 44.73 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.5 1.125 . . . . 1.0 109.61 -171.053 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 7.8 pt20 -57.41 129.45 41.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.467 1.105 . . . . 1.0 110.288 178.592 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 82.2 tttt -154.62 144.3 21.54 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.548 1.155 . . . . 1.0 109.302 -179.456 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.229 0.026 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -68.26 -11.32 59.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.498 1.124 . . . . 1.0 111.022 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -77.05 -9.28 58.61 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 1.0 109.274 -178.138 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 44.8 mm-40 -76.25 -17.9 59.26 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 1.0 110.264 -179.097 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.587 ' HA ' ' HE2' ' A' ' 14' ' ' HIS . 26.7 m-85 -79.92 68.96 6.18 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 1.0 111.051 -178.925 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 1.9 mpp_? -59.65 -25.64 64.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 1.0 110.31 178.185 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 16.9 m170 -125.04 61.57 1.18 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.472 1.107 . . . . 1.0 109.642 178.71 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 6.3 p-10 -62.04 -51.28 68.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 1.0 109.299 -178.414 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 69.9 m -85.94 41.58 0.93 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 1.0 109.975 -178.475 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 170.93 59.53 0.04 OUTLIER Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.54 1.15 . . . . 1.0 110.995 -179.609 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 4.3 t80 -72.15 138.06 47.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.461 0.742 . . . . 1.0 110.987 -179.169 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -132.56 -167.35 1.88 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.134 . . . . 1.0 110.285 -176.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 13.8 p -74.0 -44.68 50.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 1.0 109.257 -170.389 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' HIS . . . . . 0.403 ' CD2' ' C ' ' A' ' 13' ' ' HIS . 1.2 p-80 -65.14 -19.36 65.95 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.117 . . . . 1.0 109.611 -175.43 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.587 ' HE2' ' HA ' ' A' ' 4' ' ' PHE . 0.8 OUTLIER -84.24 -4.81 59.08 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 1.0 109.592 -170.839 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 35.2 mt-30 -64.55 -18.65 65.05 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 1.106 . . . . 1.0 110.279 176.916 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 6.9 ptmm? -128.69 38.04 4.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.536 1.147 . . . . 1.0 109.297 179.125 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.467 1.104 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.035 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -81.17 176.94 9.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 1.0 111.01 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -100.03 -163.04 0.99 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.133 . . . . 1.0 109.322 175.811 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 17.3 pt-20 -62.82 -25.89 68.48 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.463 1.102 . . . . 1.0 110.332 179.103 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.417 ' HA ' ' HE2' ' A' ' 14' ' ' HIS . 68.8 m-85 -84.64 94.54 8.65 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 1.0 111.007 -179.185 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.19 -20.64 64.87 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 1.0 110.332 177.591 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 5.1 m170 -116.2 45.85 1.69 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.547 1.154 . . . . 1.0 109.606 179.03 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 30.0 t70 -65.92 -37.39 85.93 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.483 1.115 . . . . 1.0 109.327 179.353 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 33.0 t -84.28 18.74 2.08 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.498 1.124 . . . . 1.0 109.985 178.769 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -172.59 65.09 0.13 Allowed Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.531 1.144 . . . . 1.0 111.03 -179.791 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 4.2 t80 -68.92 136.8 53.13 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.45 0.735 . . . . 1.0 111.02 -176.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -129.49 -166.57 1.67 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 1.0 110.295 -179.133 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 7.4 p -75.87 -45.25 37.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 1.0 109.28 -170.154 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 1.8 p-80 -65.36 -23.94 67.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 1.0 109.563 -173.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.417 ' HE2' ' HA ' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -84.04 10.32 10.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 1.0 109.557 -172.699 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 6.8 pt20 -58.97 139.6 56.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 1.0 110.345 179.363 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 88.7 tttt -147.4 138.17 23.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 1.0 109.262 178.186 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.229 0.018 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 11.2 p-10 -81.18 5.61 16.38 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.481 1.113 . . . . 1.0 111.007 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -61.4 -41.25 96.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 1.0 109.359 179.793 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 30.6 mm-40 -65.62 -48.96 70.45 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.494 1.121 . . . . 1.0 110.317 -179.903 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 16.6 m-85 -95.52 47.12 1.11 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 1.0 111.049 -179.224 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.457 ' HA ' ' CZ ' ' A' ' 5' ' ' ARG . 0.0 OUTLIER -71.47 -2.53 17.03 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.485 1.115 . . . . 1.0 110.329 178.679 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 11.8 m170 -105.8 36.91 2.38 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.463 1.102 . . . . 1.0 109.58 176.863 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 5.4 p30 -68.37 -25.96 65.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.532 1.145 . . . . 1.0 109.257 -178.874 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 13.0 m -92.56 17.52 10.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.138 . . . . 1.0 110.012 -178.73 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 178.36 77.71 0.06 OUTLIER Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.515 1.134 . . . . 1.0 110.963 -179.907 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.1 t80 -72.11 139.18 48.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 0.775 . . . . 1.0 111.04 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -129.49 -172.87 2.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 1.0 110.299 -176.574 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 12.6 p -75.43 -41.74 42.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 1.0 109.285 -169.768 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' HIS . . . . . 0.433 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.6 OUTLIER -65.3 -12.03 47.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 1.0 109.607 -175.081 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -100.02 4.12 44.58 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.115 . . . . 1.0 109.576 -170.71 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 33.7 mt-30 -78.41 80.96 4.79 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 1.0 110.311 178.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.2 ptmt -155.08 168.69 26.17 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.453 1.096 . . . . 1.0 109.3 179.578 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.229 0.011 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 6.8 p-10 -68.64 -15.94 63.68 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.144 . . . . 1.0 110.99 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -65.18 -29.2 70.01 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.139 . . . . 1.0 109.305 179.282 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 7.4 mm-40 -73.16 -4.03 30.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 1.0 110.255 -178.022 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 36.4 m-85 -142.33 43.41 1.65 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.533 1.146 . . . . 1.0 110.98 -178.439 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 34.6 mmt-85 -58.72 -28.5 65.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.117 . . . . 1.0 110.258 177.737 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 10.0 m170 -124.76 63.03 1.13 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.473 1.108 . . . . 1.0 109.576 179.297 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 19.9 p-10 -67.19 -42.88 83.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 1.0 109.316 -178.571 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 32.3 t -84.68 28.01 0.7 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.468 1.105 . . . . 1.0 109.989 179.9 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -178.97 65.79 0.08 OUTLIER Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.538 1.149 . . . . 1.0 111.017 179.869 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.9 t80 -73.0 134.43 44.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.442 0.73 . . . . 1.0 110.984 -179.4 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.16 -168.55 2.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.126 . . . . 1.0 110.297 -177.953 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 14.7 p -74.84 -43.4 46.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 1.0 109.329 -170.826 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' HIS . . . . . 0.439 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.7 OUTLIER -65.29 -13.55 58.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 1.0 109.604 -176.572 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -97.77 -2.22 41.6 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.525 1.141 . . . . 1.0 109.576 -173.054 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -76.14 125.16 28.63 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.499 1.124 . . . . 1.0 110.269 179.192 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 45.8 mtpt -134.27 150.27 50.99 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.483 1.114 . . . . 1.0 109.293 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.109 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.229 0.02 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 9.5 p-10 -84.58 -148.56 0.11 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 1.0 111.003 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -73.79 -39.09 64.38 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.492 1.12 . . . . 1.0 109.308 -178.536 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 4.4 mm-40 -71.23 -16.0 62.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 1.0 110.331 -177.315 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 48.7 m-85 -144.32 50.06 1.32 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.556 1.16 . . . . 1.0 110.976 -177.314 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.588 ' H ' ' HE2' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -63.58 -23.49 67.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.472 1.107 . . . . 1.0 110.244 176.883 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 25.7 m170 -121.13 59.07 0.95 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.45 1.094 . . . . 1.0 109.602 175.753 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.0 p-10 -57.85 -48.09 80.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 1.0 109.324 -177.268 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 66.5 m -84.36 42.9 0.92 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 1.0 109.932 -177.759 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 160.07 61.51 0.01 OUTLIER Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.5 1.125 . . . . 1.0 110.965 -179.746 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 11.8 t80 -72.14 139.38 48.28 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.455 0.738 . . . . 1.0 110.991 179.886 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -133.83 -171.51 2.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 1.0 110.3 -176.719 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 13.2 p -73.74 -40.96 54.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 1.0 109.282 -170.358 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' HIS . . . . . 0.441 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.6 OUTLIER -66.4 -12.76 58.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 1.0 109.606 -175.527 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.588 ' HE2' ' H ' ' A' ' 5' ' ' ARG . 0.5 OUTLIER -96.29 17.8 15.12 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.543 1.152 . . . . 1.0 109.624 -168.972 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 27.6 mt-30 -56.56 -36.82 69.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 1.0 110.3 176.296 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 5.3 mmtm -138.17 136.33 36.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.134 . . . . 1.0 109.287 178.262 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.559 1.162 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.05 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 2.5 p30 -151.58 179.4 8.42 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 1.0 110.994 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -92.82 16.58 12.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 1.0 109.271 -176.064 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 35.0 mm-40 -75.89 -23.82 55.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 1.0 110.342 179.105 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 54.2 m-85 -83.08 74.6 9.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 1.0 111.007 -177.032 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.476 ' HA ' ' CZ ' ' A' ' 5' ' ' ARG . 0.0 OUTLIER -80.3 -5.27 56.01 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.147 . . . . 1.0 110.292 176.274 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 29.6 m170 -106.97 39.53 1.84 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.554 1.159 . . . . 1.0 109.642 173.957 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.9 p30 -64.84 -27.71 69.06 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.538 1.149 . . . . 1.0 109.293 -178.408 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 12.2 m -91.49 20.02 5.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.52 1.137 . . . . 1.0 109.995 -179.428 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 178.69 73.55 0.06 OUTLIER Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.506 1.129 . . . . 1.0 111.008 -179.445 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 3.9 t80 -71.67 133.5 45.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 0.752 . . . . 1.0 111.033 179.914 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -127.84 -173.47 2.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 1.0 110.255 -178.811 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 8.7 p -73.73 -42.15 54.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.122 . . . . 1.0 109.293 -170.277 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' HIS . . . . . 0.448 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.6 OUTLIER -65.78 -12.55 54.96 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 1.0 109.63 -174.538 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -100.05 18.46 18.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 1.0 109.61 -170.796 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -74.44 83.22 1.96 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.117 . . . . 1.0 110.286 176.617 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 8.4 ptmm? -137.48 49.13 2.01 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 1.0 109.276 178.815 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.031 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 9.0 t70 -155.35 -55.92 0.09 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 1.0 110.98 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -71.05 -27.86 63.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 1.0 109.328 -178.216 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 2.3 mp0 -66.3 -31.45 72.26 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.523 1.139 . . . . 1.0 110.27 -178.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 42.0 m-85 -144.26 93.44 2.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 1.0 111.002 -178.822 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 20.2 mmm180 -65.08 -22.28 66.94 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 1.0 110.306 179.593 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 7.3 m170 -121.25 54.73 1.09 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 1.0 109.605 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 5.4 p-10 -61.69 -48.91 78.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.13 . . . . 1.0 109.307 -179.583 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 69.6 m -85.62 34.7 0.59 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 1.0 109.996 -179.336 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -178.82 60.74 0.08 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.488 1.117 . . . . 1.0 111.011 -179.43 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.6 t80 -71.27 135.81 47.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.546 0.792 . . . . 1.0 111.017 -177.548 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.95 -168.25 2.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 1.0 110.283 -178.533 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 12.9 p -74.87 -43.48 46.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.497 1.123 . . . . 1.0 109.279 -169.844 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 1.4 p-80 -65.87 -20.95 66.41 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.485 1.116 . . . . 1.0 109.606 -175.292 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -88.16 -6.78 57.68 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.132 . . . . 1.0 109.558 -173.913 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 12.6 tm0? -79.14 -23.06 44.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 1.0 110.293 177.322 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 15.7 mtmm -109.09 -42.61 4.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 1.0 109.325 -178.968 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.474 1.109 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.059 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -67.25 -12.85 61.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.538 1.149 . . . . 1.0 111.015 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -72.79 -20.57 61.13 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.532 1.145 . . . . 1.0 109.288 -179.032 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 67.7 mm-40 -79.4 -25.09 42.18 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 1.0 110.313 -179.06 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.593 ' HA ' ' HE2' ' A' ' 14' ' ' HIS . 29.5 m-85 -82.85 70.31 9.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 1.0 110.951 -177.724 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -65.05 -26.31 68.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.517 1.136 . . . . 1.0 110.329 178.39 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 10.2 m170 -123.76 63.68 1.05 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.455 1.097 . . . . 1.0 109.637 179.411 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 19.9 p-10 -68.39 -43.89 76.31 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 1.0 109.269 -179.229 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 31.6 t -85.63 28.94 0.73 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.539 1.149 . . . . 1.0 109.988 179.634 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -177.24 62.18 0.09 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.456 1.097 . . . . 1.0 111.016 -179.512 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 4.7 t80 -71.65 133.69 45.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 0.774 . . . . 1.0 111.001 -179.151 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.33 -170.19 2.33 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.594 1.184 . . . . 1.0 110.33 -178.945 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.403 HG13 ' N ' ' A' ' 13' ' ' HIS . 14.8 p -71.0 -45.88 70.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.092 . . . . 1.0 109.29 -170.884 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 13' ' ' HIS . . . . . 0.444 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.7 OUTLIER -64.38 -14.35 55.99 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.108 . . . . 1.0 109.587 -176.433 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.593 ' HE2' ' HA ' ' A' ' 4' ' ' PHE . 0.3 OUTLIER -95.83 18.51 13.02 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 1.0 109.589 -171.403 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 33.4 tp60 -54.94 -36.36 65.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.441 1.088 . . . . 1.0 110.346 178.757 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 11.5 ttpp -87.15 52.4 2.5 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.546 1.154 . . . . 1.0 109.307 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.055 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.422 ' HB2' ' HE ' ' A' ' 5' ' ' ARG . 8.9 m-20 47.34 50.61 14.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 1.0 111.003 . . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -63.03 -29.16 70.61 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 1.0 109.247 -178.508 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.9 mm-40 -65.99 -42.34 89.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.117 . . . . 1.0 110.317 -179.666 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 31.3 m-85 -149.99 87.73 1.49 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.528 1.143 . . . . 1.0 111.014 -179.335 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.422 ' HE ' ' HB2' ' A' ' 1' ' ' ASP . 1.0 OUTLIER -61.75 -24.78 67.04 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.479 1.112 . . . . 1.0 110.305 179.711 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 6.8 m170 -122.42 57.33 1.09 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 1.0 109.615 179.456 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 20.2 p-10 -66.86 -41.19 87.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 1.0 109.297 179.71 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 32.5 t -85.19 23.29 1.29 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 1.0 110.019 178.536 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -170.57 63.48 0.17 Allowed Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.458 1.099 . . . . 1.0 110.957 -179.461 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 5.3 t80 -69.9 133.31 47.19 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.507 0.769 . . . . 1.0 110.993 -178.539 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.44 -168.62 2.04 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.113 . . . . 1.0 110.315 -179.517 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 14.7 p -75.84 -43.31 39.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.514 1.134 . . . . 1.0 109.337 -170.95 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' HIS . . . . . 0.432 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.8 OUTLIER -65.44 -14.58 61.25 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 1.0 109.649 -175.833 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -97.51 10.67 39.21 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.504 1.127 . . . . 1.0 109.616 -173.677 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 63.4 tp60 -74.83 139.91 43.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.115 . . . . 1.0 110.308 178.891 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 94.5 mttt -116.77 164.17 15.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 1.0 109.317 179.8 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.047 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 4.8 m-20 -59.41 154.92 15.86 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.486 1.116 . . . . 1.0 111.012 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -86.31 22.04 1.91 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.494 1.122 . . . . 1.0 109.3 -178.746 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.5 mm-40 -65.51 -40.29 92.84 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.106 . . . . 1.0 110.331 179.21 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.466 ' HA ' ' HE2' ' A' ' 14' ' ' HIS . 35.1 m-85 -148.67 116.78 6.41 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 1.0 111.015 179.551 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 45.5 mmt-85 -99.98 -17.19 17.66 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.127 . . . . 1.0 110.29 177.778 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 8.9 m170 -120.69 58.07 0.95 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.135 . . . . 1.0 109.611 179.148 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 20.1 p-10 -68.62 -39.96 80.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.152 . . . . 1.0 109.288 -178.487 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 32.4 t -84.9 21.32 1.61 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.504 1.127 . . . . 1.0 110.004 178.827 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -171.24 66.72 0.14 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.486 1.116 . . . . 1.0 110.935 -179.931 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 3.9 t80 -72.18 132.33 43.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 0.77 . . . . 1.0 110.997 -178.694 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -130.81 -170.34 2.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.556 1.16 . . . . 1.0 110.295 -179.551 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 14.3 p -74.24 -44.63 48.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 1.0 109.31 -170.612 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' HIS . . . . . 0.417 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.9 OUTLIER -64.26 -15.96 61.15 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 1.0 109.598 -174.777 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.466 ' HE2' ' HA ' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -95.84 5.56 51.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 1.0 109.627 -172.938 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 63.2 tp60 -70.84 -27.6 63.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 1.0 110.299 177.509 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 44.8 mtmt 56.93 39.65 29.31 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.524 1.14 . . . . 1.0 109.314 179.954 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.542 1.151 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.05 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 3.1 m-20 -62.91 -18.9 63.66 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.118 . . . . 1.0 110.998 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -56.64 -40.49 75.53 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 1.0 109.299 178.593 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 5.1 mm-40 -95.07 -48.87 5.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.12 . . . . 1.0 110.339 178.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.7 ' HA ' ' HE2' ' A' ' 14' ' ' HIS . 42.0 m-85 -87.44 71.2 9.9 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.452 1.095 . . . . 1.0 111.034 -178.523 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 7.4 tpp85 -71.99 -26.06 62.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.52 1.138 . . . . 1.0 110.309 179.176 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' HIS . . . . . 0.505 ' H ' ' CE1' ' A' ' 14' ' ' HIS . 14.1 m170 -126.33 62.23 1.28 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.547 1.154 . . . . 1.0 109.588 179.62 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 20.6 p-10 -66.9 -42.26 85.76 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.491 1.12 . . . . 1.0 109.303 -178.843 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 29.9 t -87.39 31.82 0.73 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 1.0 110.012 179.651 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 177.79 61.26 0.07 OUTLIER Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.467 1.104 . . . . 1.0 110.988 -179.454 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 8.3 t80 -71.31 135.64 47.48 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 0.745 . . . . 1.0 111.008 -178.799 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' GLU . . . . . 0.404 ' OE1' ' HB2' ' A' ' 14' ' ' HIS . 0.2 OUTLIER -131.91 -170.57 2.43 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.133 . . . . 1.0 110.317 -178.847 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.401 HG13 ' N ' ' A' ' 13' ' ' HIS . 14.9 p -70.04 -45.77 75.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 1.0 109.244 -170.596 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 13' ' ' HIS . . . . . 0.442 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.7 OUTLIER -64.68 -15.09 60.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.11 . . . . 1.0 109.587 -176.087 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.7 ' HE2' ' HA ' ' A' ' 4' ' ' PHE . 1.3 t60 -90.64 17.32 7.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.439 1.087 . . . . 1.0 109.619 -170.029 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 5.8 mm100 -57.82 -32.64 67.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.136 . . . . 1.0 110.344 177.181 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -139.39 49.45 1.82 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.531 1.144 . . . . 1.0 109.288 177.429 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.138 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.052 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 24.1 t0 -144.42 175.93 9.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.493 1.121 . . . . 1.0 111.015 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -94.97 -43.59 8.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.545 1.153 . . . . 1.0 109.279 179.624 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 34.3 mm-40 -71.04 -54.71 10.22 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.512 1.133 . . . . 1.0 110.317 -179.364 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 23.1 m-85 -82.08 64.67 6.87 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 1.0 110.992 177.632 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.474 ' HA ' ' CZ ' ' A' ' 5' ' ' ARG . 0.0 OUTLIER -74.48 -1.1 19.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 1.0 110.279 -179.97 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 9.7 m170 -111.63 40.03 2.22 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 1.0 109.602 175.009 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -65.84 -37.36 86.0 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.45 1.094 . . . . 1.0 109.321 -178.486 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 32.7 t -88.61 28.45 1.13 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 1.0 110.02 179.396 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 176.44 68.41 0.06 OUTLIER Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.509 1.131 . . . . 1.0 110.964 -179.829 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 3.3 t80 -70.8 137.92 49.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 0.776 . . . . 1.0 110.989 -179.931 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -130.48 -172.3 2.77 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 1.0 110.297 -177.424 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 8.3 p -75.13 -42.65 44.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 1.0 109.326 -169.963 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' HIS . . . . . 0.422 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.8 OUTLIER -64.36 -16.13 61.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.115 . . . . 1.0 109.588 -175.108 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -94.89 -10.19 31.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.143 . . . . 1.0 109.569 -173.816 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 41.9 tt0 -71.29 128.93 37.51 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 1.0 110.324 178.195 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 30.7 mmtm -133.64 163.24 29.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 1.0 109.285 -179.829 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.431 1.082 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.049 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 7.3 p-10 -92.66 -153.84 0.36 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.456 1.098 . . . . 1.0 111.019 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -68.49 -41.5 79.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 1.0 109.295 -179.287 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 39.1 mm-40 -66.67 -56.92 8.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 1.0 110.295 -178.473 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 24.6 m-85 -85.81 49.97 1.88 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 1.0 110.99 -179.01 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.503 ' HA ' ' CZ ' ' A' ' 5' ' ' ARG . 0.0 OUTLIER -74.56 -0.96 19.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.469 1.106 . . . . 1.0 110.265 177.873 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 10.9 m170 -108.75 37.97 2.39 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.508 1.13 . . . . 1.0 109.599 177.326 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 7.5 p30 -69.06 -24.18 64.14 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 1.0 109.328 -179.103 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 13.4 m -93.86 19.69 8.6 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 1.0 110.009 -178.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 174.85 78.89 0.05 OUTLIER Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.488 1.117 . . . . 1.0 110.976 -179.903 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.3 t80 -72.45 140.11 48.1 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.455 0.738 . . . . 1.0 110.995 -179.737 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -129.98 -172.44 2.78 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.554 1.159 . . . . 1.0 110.313 -176.399 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 15.0 p -75.76 -42.83 40.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.526 1.141 . . . . 1.0 109.268 -169.589 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' HIS . . . . . 0.423 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.7 OUTLIER -63.73 -15.4 58.44 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 1.0 109.585 -175.926 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -96.07 -4.5 42.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 1.0 109.64 -173.847 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 59.8 tt0 -76.16 131.35 39.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 1.0 110.299 179.773 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -144.56 165.2 28.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 1.0 109.249 178.789 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.058 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 4.2 m-20 -65.46 112.85 3.75 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.149 . . . . 1.0 111.007 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -74.56 -31.01 61.94 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.451 1.095 . . . . 1.0 109.284 -179.886 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.4 pm0 -74.97 -4.09 36.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 1.0 110.279 -179.246 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 27.2 m-85 -145.93 39.0 1.11 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.152 . . . . 1.0 110.98 179.266 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -59.55 -24.09 63.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 1.0 110.314 178.335 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 16.6 m170 -124.55 61.85 1.13 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 1.0 109.617 177.547 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 18.2 p-10 -66.17 -40.01 90.19 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.48 1.112 . . . . 1.0 109.281 -178.544 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 50.9 p -85.42 32.05 0.57 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.464 1.102 . . . . 1.0 110.028 179.685 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 172.15 67.46 0.04 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.511 1.132 . . . . 1.0 111.001 -179.572 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 3.0 t80 -72.54 134.94 45.48 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 0.754 . . . . 1.0 110.973 -179.654 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.04 -168.64 2.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.429 1.081 . . . . 1.0 110.318 -177.953 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 12.7 p -76.19 -41.67 37.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 1.0 109.303 -170.302 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' HIS . . . . . 0.427 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.8 OUTLIER -67.23 -13.02 61.58 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.147 . . . . 1.0 109.588 -175.14 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -98.77 10.5 41.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.117 . . . . 1.0 109.562 -170.746 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 33.2 mt-30 -71.64 137.79 48.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 1.0 110.307 177.464 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 5.2 mptp? -84.27 62.31 7.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.125 . . . . 1.0 109.293 -179.747 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.453 1.095 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.052 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 24.4 t70 -64.27 -33.88 76.83 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 1.0 111.053 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -71.47 -27.84 63.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.147 . . . . 1.0 109.261 -178.517 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 30.4 mm-40 -72.49 -10.89 60.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.132 . . . . 1.0 110.285 -177.139 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 24.4 m-85 -148.9 41.66 0.93 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.526 1.142 . . . . 1.0 110.972 -179.573 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.4 ' H ' ' HE2' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -66.89 -20.47 65.92 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.518 1.136 . . . . 1.0 110.271 178.527 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 26.4 m170 -119.52 58.61 0.87 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 1.0 109.645 174.786 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.5 p-10 -59.45 -48.7 80.65 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.533 1.146 . . . . 1.0 109.303 -177.362 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 57.2 m -85.01 39.67 0.78 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 1.0 109.987 -177.8 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 166.5 59.86 0.03 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.5 1.125 . . . . 1.0 111.023 -179.59 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 9.6 t80 -71.46 137.75 48.49 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 0.777 . . . . 1.0 110.982 -179.812 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -133.27 -171.94 2.82 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.551 1.157 . . . . 1.0 110.302 -177.53 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 12.7 p -71.66 -43.69 70.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 1.0 109.309 -170.672 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' HIS . . . . . 0.451 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.6 OUTLIER -64.69 -12.98 52.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 1.0 109.574 -175.957 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.4 ' HE2' ' H ' ' A' ' 5' ' ' ARG . 0.6 OUTLIER -95.35 15.36 19.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 1.0 109.594 -170.521 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 35.8 tt0 -56.01 -41.84 75.53 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.129 . . . . 1.0 110.319 178.098 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 5.3 pttt -160.66 150.97 17.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.546 1.154 . . . . 1.0 109.261 178.88 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.533 1.145 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 0' ' ' ACE . . . . . 0.401 ' H2 ' ' HA ' ' A' ' 1' ' ' ASP . . . . . . . . 0 C--O 1.23 0.074 . . . . . . . . 1.0 . . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.401 ' HA ' ' H2 ' ' A' ' 0' ' ' ACE . 5.1 t70 -153.12 174.83 13.72 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.544 1.152 . . . . 1.0 111.019 . . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -99.04 -35.6 9.98 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.492 1.12 . . . . 1.0 109.317 -178.878 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 25.0 mt-10 -98.61 -48.73 4.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 1.0 110.3 -175.143 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.536 ' HA ' ' HE2' ' A' ' 14' ' ' HIS . 31.8 m-85 -74.63 105.51 5.76 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.507 1.13 . . . . 1.0 110.969 -175.235 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.437 ' H ' ' HE2' ' A' ' 14' ' ' HIS . 0.4 OUTLIER -99.99 -23.78 14.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 1.0 110.343 175.872 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 6' ' ' HIS . . . . . 0.429 ' H ' ' CE1' ' A' ' 14' ' ' HIS . 15.3 m170 -124.8 61.73 1.16 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.497 1.123 . . . . 1.0 109.593 178.678 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 16.6 p-10 -67.32 -39.16 85.85 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 1.0 109.303 -177.824 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 41.7 p -85.9 30.82 0.64 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.469 1.105 . . . . 1.0 110.033 179.553 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 172.95 65.38 0.05 OUTLIER Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.495 1.122 . . . . 1.0 111.033 -179.535 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 9.2 t80 -71.55 136.67 47.58 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 0.767 . . . . 1.0 110.992 -179.684 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -132.3 -171.09 2.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 1.0 110.303 -178.28 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 15.0 p -72.36 -42.37 65.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.513 1.133 . . . . 1.0 109.282 -170.017 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' HIS . . . . . 0.437 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.7 OUTLIER -67.04 -13.64 62.12 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.509 1.131 . . . . 1.0 109.617 -175.589 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.536 ' HE2' ' HA ' ' A' ' 4' ' ' PHE . 0.6 OUTLIER -94.98 22.92 6.01 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 1.0 109.6 -169.045 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 25.8 mt-30 -59.35 -29.91 68.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.44 1.088 . . . . 1.0 110.281 176.652 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 10.2 tptp -149.58 150.55 32.41 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.561 1.163 . . . . 1.0 109.307 178.112 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.05 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 4.4 m-20 -79.25 179.29 7.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 1.0 110.998 . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -68.92 -24.26 64.27 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 1.0 109.284 178.928 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -63.06 -33.8 76.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.49 1.119 . . . . 1.0 110.268 179.433 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 44.7 m-85 -145.64 83.35 1.65 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 1.0 111.015 -179.899 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.415 ' HA ' ' CZ ' ' A' ' 5' ' ' ARG . 0.2 OUTLIER -62.21 -23.06 66.42 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.472 1.107 . . . . 1.0 110.275 -178.548 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 5.0 m170 -120.33 48.93 1.49 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.132 . . . . 1.0 109.608 -179.777 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 35.6 t70 -63.5 -45.51 90.35 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.446 1.091 . . . . 1.0 109.286 178.634 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 83.5 p -83.09 36.47 0.51 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 1.0 109.993 178.682 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 172.72 60.71 0.05 OUTLIER Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.461 1.101 . . . . 1.0 110.999 -178.711 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.1 t80 -70.76 139.11 50.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 0.752 . . . . 1.0 110.946 -175.566 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.77 -171.77 2.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.449 1.093 . . . . 1.0 110.264 -178.938 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 14.4 p -73.8 -43.0 54.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.425 1.078 . . . . 1.0 109.251 -170.882 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 13' ' ' HIS . . . . . 0.459 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.6 OUTLIER -65.02 -12.5 51.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 1.0 109.625 -175.532 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -99.98 4.38 44.84 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.446 1.091 . . . . 1.0 109.621 -172.794 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 7.6 tp-100 -68.52 135.21 51.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 1.0 110.302 179.255 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 95.6 mttt -118.78 -24.77 6.54 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 1.0 109.307 -179.459 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.504 1.127 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.044 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -66.52 -17.76 64.99 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.507 1.129 . . . . 1.0 111.01 . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -84.79 -42.35 15.24 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.495 1.122 . . . . 1.0 109.308 -176.722 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 8.0 pt-20 -82.28 -24.77 34.54 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.447 1.092 . . . . 1.0 110.3 -176.776 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 29.9 m-85 -142.02 80.24 1.71 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 1.0 110.995 179.694 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.428 ' HA ' ' NE ' ' A' ' 5' ' ' ARG . 8.8 tpm_? -70.95 -25.65 62.82 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.565 1.165 . . . . 1.0 110.323 177.597 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 9.3 m170 -97.05 46.56 1.04 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 1.0 109.634 177.547 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 5.5 p-10 -65.17 -42.08 94.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.115 . . . . 1.0 109.31 -178.69 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 32.7 t -87.52 30.07 0.83 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.495 1.122 . . . . 1.0 110.032 -179.765 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 178.84 65.64 0.07 OUTLIER Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.474 1.109 . . . . 1.0 110.992 -179.648 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.8 t80 -72.17 136.73 46.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 0.77 . . . . 1.0 111.009 -179.289 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.3 -170.39 2.36 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.486 1.116 . . . . 1.0 110.262 -177.712 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 8.1 p -75.79 -43.28 40.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 1.0 109.298 -169.936 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' HIS . . . . . 0.426 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.9 OUTLIER -63.98 -17.44 63.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.56 1.163 . . . . 1.0 109.656 -175.845 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -93.47 -16.14 24.83 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 1.0 109.649 -175.249 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 3.5 tm0? -69.37 -37.24 77.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.505 1.128 . . . . 1.0 110.328 177.664 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 63.5 mttp -104.22 27.04 8.11 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 1.0 109.291 -179.533 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.07 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -74.99 83.13 2.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.128 . . . . 1.0 111.032 . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -63.53 -21.16 66.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 1.0 109.311 -179.058 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 26.8 mp0 -69.4 -47.2 64.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.132 . . . . 1.0 110.293 -179.434 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 30.1 m-85 -155.0 81.37 1.07 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 1.0 110.989 -178.269 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.69 -1.77 58.1 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.456 1.097 . . . . 1.0 110.297 177.359 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 14.9 m170 -116.46 43.11 2.27 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.532 1.145 . . . . 1.0 109.629 176.747 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.9 p-10 -60.81 -46.86 88.89 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 1.0 109.305 -178.281 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 71.0 m -88.6 37.05 0.81 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 1.0 110.005 -178.892 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 175.42 61.71 0.06 OUTLIER Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.493 1.121 . . . . 1.0 111.023 -179.631 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 3.1 t80 -71.06 138.37 49.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 0.76 . . . . 1.0 111.019 -178.575 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.47 -169.72 2.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.102 . . . . 1.0 110.335 -177.59 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 14.9 p -75.27 -44.81 42.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 1.0 109.291 -170.021 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' HIS . . . . . 0.407 ' CD2' ' C ' ' A' ' 13' ' ' HIS . 1.1 p-80 -63.18 -19.2 64.28 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.534 1.147 . . . . 1.0 109.632 -175.16 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -89.67 -13.42 37.02 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.519 1.137 . . . . 1.0 109.617 -173.994 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -69.92 -15.73 63.11 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.106 . . . . 1.0 110.291 178.715 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -132.06 26.48 4.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 1.0 109.253 179.296 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 19.9 m170 . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.61 -0.515 . . . . 1.0 109.61 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 11.5 p30 -69.06 -24.01 64.11 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.096 . . . . 1.0 109.298 -178.293 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 13.7 m -93.98 17.67 11.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.145 . . . . 1.0 110.023 -179.809 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 179.23 74.94 0.06 OUTLIER Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.473 1.108 . . . . 1.0 111.012 -179.804 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 6.0 t80 -70.64 137.08 49.59 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.488 0.757 . . . . 1.0 110.985 178.915 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -129.69 -172.89 2.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.11 . . . . 1.0 110.295 -177.549 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 8.3 p -75.68 -40.83 40.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.55 1.156 . . . . 1.0 109.317 -169.447 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' HIS . . . . . 0.442 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.6 OUTLIER -65.65 -13.16 58.61 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 1.0 109.61 -176.174 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.5 1.125 . . . . 1.0 109.61 -171.053 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 16.9 m170 . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.642 -0.503 . . . . 1.0 109.642 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 6.3 p-10 -62.04 -51.28 68.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 1.0 109.299 -178.414 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 69.9 m -85.94 41.58 0.93 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 1.0 109.975 -178.475 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 170.93 59.53 0.04 OUTLIER Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.54 1.15 . . . . 1.0 110.995 -179.609 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 4.3 t80 -72.15 138.06 47.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.461 0.742 . . . . 1.0 110.987 -179.169 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -132.56 -167.35 1.88 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.134 . . . . 1.0 110.285 -176.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 13.8 p -74.0 -44.68 50.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 1.0 109.257 -170.389 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' HIS . . . . . 0.403 ' CD2' ' C ' ' A' ' 13' ' ' HIS . 1.2 p-80 -65.14 -19.36 65.95 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.117 . . . . 1.0 109.611 -175.43 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 1.0 109.592 -170.839 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 5.1 m170 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.606 -0.516 . . . . 1.0 109.606 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 30.0 t70 -65.92 -37.39 85.93 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.483 1.115 . . . . 1.0 109.327 179.353 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 33.0 t -84.28 18.74 2.08 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.498 1.124 . . . . 1.0 109.985 178.769 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -172.59 65.09 0.13 Allowed Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.531 1.144 . . . . 1.0 111.03 -179.791 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 4.2 t80 -68.92 136.8 53.13 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.45 0.735 . . . . 1.0 111.02 -176.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -129.49 -166.57 1.67 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 1.0 110.295 -179.133 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 7.4 p -75.87 -45.25 37.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 1.0 109.28 -170.154 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 1.8 p-80 -65.36 -23.94 67.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 1.0 109.563 -173.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 1.0 109.557 -172.699 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 11.8 m170 . . . . . 0 N--CA 1.452 -0.353 0 N-CA-C 109.58 -0.526 . . . . 1.0 109.58 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 5.4 p30 -68.37 -25.96 65.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.532 1.145 . . . . 1.0 109.257 -178.874 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 13.0 m -92.56 17.52 10.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.138 . . . . 1.0 110.012 -178.73 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 178.36 77.71 0.06 OUTLIER Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.515 1.134 . . . . 1.0 110.963 -179.907 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.1 t80 -72.11 139.18 48.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 0.775 . . . . 1.0 111.04 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -129.49 -172.87 2.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 1.0 110.299 -176.574 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 12.6 p -75.43 -41.74 42.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 1.0 109.285 -169.768 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' HIS . . . . . 0.433 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.6 OUTLIER -65.3 -12.03 47.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 1.0 109.607 -175.081 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.115 . . . . 1.0 109.576 -170.71 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 10.0 m170 . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.576 -0.527 . . . . 1.0 109.576 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 19.9 p-10 -67.19 -42.88 83.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 1.0 109.316 -178.571 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 32.3 t -84.68 28.01 0.7 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.468 1.105 . . . . 1.0 109.989 179.9 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -178.97 65.79 0.08 OUTLIER Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.538 1.149 . . . . 1.0 111.017 179.869 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.9 t80 -73.0 134.43 44.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.442 0.73 . . . . 1.0 110.984 -179.4 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.16 -168.55 2.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.126 . . . . 1.0 110.297 -177.953 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 14.7 p -74.84 -43.4 46.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 1.0 109.329 -170.826 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' HIS . . . . . 0.439 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.7 OUTLIER -65.29 -13.55 58.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 1.0 109.604 -176.572 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.437 0 O-C-N 124.525 1.141 . . . . 1.0 109.576 -173.054 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 25.7 m170 . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.602 -0.518 . . . . 1.0 109.602 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.0 p-10 -57.85 -48.09 80.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 1.0 109.324 -177.268 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 66.5 m -84.36 42.9 0.92 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 1.0 109.932 -177.759 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 160.07 61.51 0.01 OUTLIER Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.5 1.125 . . . . 1.0 110.965 -179.746 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 11.8 t80 -72.14 139.38 48.28 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.455 0.738 . . . . 1.0 110.991 179.886 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -133.83 -171.51 2.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 1.0 110.3 -176.719 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 13.2 p -73.74 -40.96 54.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 1.0 109.282 -170.358 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' HIS . . . . . 0.441 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.6 OUTLIER -66.4 -12.76 58.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 1.0 109.606 -175.527 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.543 1.152 . . . . 1.0 109.624 -168.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 29.6 m170 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.642 -0.503 . . . . 1.0 109.642 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.9 p30 -64.84 -27.71 69.06 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.538 1.149 . . . . 1.0 109.293 -178.408 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 12.2 m -91.49 20.02 5.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.52 1.137 . . . . 1.0 109.995 -179.428 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 178.69 73.55 0.06 OUTLIER Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.506 1.129 . . . . 1.0 111.008 -179.445 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 3.9 t80 -71.67 133.5 45.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 0.752 . . . . 1.0 111.033 179.914 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -127.84 -173.47 2.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 1.0 110.255 -178.811 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 8.7 p -73.73 -42.15 54.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.122 . . . . 1.0 109.293 -170.277 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' HIS . . . . . 0.448 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.6 OUTLIER -65.78 -12.55 54.96 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 1.0 109.63 -174.538 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 1.0 109.61 -170.796 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 7.3 m170 . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.605 -0.517 . . . . 1.0 109.605 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 5.4 p-10 -61.69 -48.91 78.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.13 . . . . 1.0 109.307 -179.583 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 69.6 m -85.62 34.7 0.59 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 1.0 109.996 -179.336 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -178.82 60.74 0.08 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.488 1.117 . . . . 1.0 111.011 -179.43 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.6 t80 -71.27 135.81 47.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.546 0.792 . . . . 1.0 111.017 -177.548 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.95 -168.25 2.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 1.0 110.283 -178.533 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 12.9 p -74.87 -43.48 46.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.497 1.123 . . . . 1.0 109.279 -169.844 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 1.4 p-80 -65.87 -20.95 66.41 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.485 1.116 . . . . 1.0 109.606 -175.292 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.132 . . . . 1.0 109.558 -173.913 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 10.2 m170 . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.637 -0.505 . . . . 1.0 109.637 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 19.9 p-10 -68.39 -43.89 76.31 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 1.0 109.269 -179.229 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 31.6 t -85.63 28.94 0.73 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.539 1.149 . . . . 1.0 109.988 179.634 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -177.24 62.18 0.09 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.456 1.097 . . . . 1.0 111.016 -179.512 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 4.7 t80 -71.65 133.69 45.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 0.774 . . . . 1.0 111.001 -179.151 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.33 -170.19 2.33 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.594 1.184 . . . . 1.0 110.33 -178.945 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . 0.403 HG13 ' N ' ' A' ' 13' ' ' HIS . 14.8 p -71.0 -45.88 70.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.092 . . . . 1.0 109.29 -170.884 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' HIS . . . . . 0.444 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.7 OUTLIER -64.38 -14.35 55.99 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.108 . . . . 1.0 109.587 -176.433 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 1.0 109.589 -171.403 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 6.8 m170 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.615 -0.513 . . . . 1.0 109.615 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 20.2 p-10 -66.86 -41.19 87.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 1.0 109.297 179.71 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 32.5 t -85.19 23.29 1.29 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 1.0 110.019 178.536 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -170.57 63.48 0.17 Allowed Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.458 1.099 . . . . 1.0 110.957 -179.461 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 5.3 t80 -69.9 133.31 47.19 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.507 0.769 . . . . 1.0 110.993 -178.539 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.44 -168.62 2.04 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.113 . . . . 1.0 110.315 -179.517 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 14.7 p -75.84 -43.31 39.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.514 1.134 . . . . 1.0 109.337 -170.95 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' HIS . . . . . 0.432 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.8 OUTLIER -65.44 -14.58 61.25 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 1.0 109.649 -175.833 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.427 0 O-C-N 124.504 1.127 . . . . 1.0 109.616 -173.677 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 8.9 m170 . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.611 -0.515 . . . . 1.0 109.611 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 20.1 p-10 -68.62 -39.96 80.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.152 . . . . 1.0 109.288 -178.487 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 32.4 t -84.9 21.32 1.61 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.504 1.127 . . . . 1.0 110.004 178.827 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -171.24 66.72 0.14 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.486 1.116 . . . . 1.0 110.935 -179.931 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 3.9 t80 -72.18 132.33 43.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 0.77 . . . . 1.0 110.997 -178.694 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -130.81 -170.34 2.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.556 1.16 . . . . 1.0 110.295 -179.551 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 14.3 p -74.24 -44.63 48.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 1.0 109.31 -170.612 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' HIS . . . . . 0.417 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.9 OUTLIER -64.26 -15.96 61.15 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 1.0 109.598 -174.777 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 1.0 109.627 -172.938 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 14.1 m170 . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.588 -0.523 . . . . 1.0 109.588 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 20.6 p-10 -66.9 -42.26 85.76 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.491 1.12 . . . . 1.0 109.303 -178.843 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 29.9 t -87.39 31.82 0.73 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 1.0 110.012 179.651 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 177.79 61.26 0.07 OUTLIER Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.467 1.104 . . . . 1.0 110.988 -179.454 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 8.3 t80 -71.31 135.64 47.48 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 0.745 . . . . 1.0 111.008 -178.799 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . 0.404 ' OE1' ' HB2' ' A' ' 14' ' ' HIS . 0.2 OUTLIER -131.91 -170.57 2.43 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.133 . . . . 1.0 110.317 -178.847 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . 0.401 HG13 ' N ' ' A' ' 13' ' ' HIS . 14.9 p -70.04 -45.77 75.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 1.0 109.244 -170.596 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' HIS . . . . . 0.442 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.7 OUTLIER -64.68 -15.09 60.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.11 . . . . 1.0 109.587 -176.087 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . 0.404 ' HB2' ' OE1' ' A' ' 11' ' ' GLU . 1.3 t60 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.439 1.087 . . . . 1.0 109.619 -170.029 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 9.7 m170 . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 109.602 -0.518 . . . . 1.0 109.602 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -65.84 -37.36 86.0 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.45 1.094 . . . . 1.0 109.321 -178.486 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 32.7 t -88.61 28.45 1.13 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 1.0 110.02 179.396 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 176.44 68.41 0.06 OUTLIER Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.509 1.131 . . . . 1.0 110.964 -179.829 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 3.3 t80 -70.8 137.92 49.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 0.776 . . . . 1.0 110.989 -179.931 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -130.48 -172.3 2.77 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 1.0 110.297 -177.424 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 8.3 p -75.13 -42.65 44.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 1.0 109.326 -169.963 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' HIS . . . . . 0.422 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.8 OUTLIER -64.36 -16.13 61.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.115 . . . . 1.0 109.588 -175.108 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.143 . . . . 1.0 109.569 -173.816 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 10.9 m170 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.599 -0.519 . . . . 1.0 109.599 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 7.5 p30 -69.06 -24.18 64.14 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 1.0 109.328 -179.103 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 13.4 m -93.86 19.69 8.6 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 1.0 110.009 -178.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 174.85 78.89 0.05 OUTLIER Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.488 1.117 . . . . 1.0 110.976 -179.903 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.3 t80 -72.45 140.11 48.1 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.455 0.738 . . . . 1.0 110.995 -179.737 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -129.98 -172.44 2.78 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.554 1.159 . . . . 1.0 110.313 -176.399 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 15.0 p -75.76 -42.83 40.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.526 1.141 . . . . 1.0 109.268 -169.589 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' HIS . . . . . 0.423 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.7 OUTLIER -63.73 -15.4 58.44 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 1.0 109.585 -175.926 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 1.0 109.64 -173.847 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 16.6 m170 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.617 -0.512 . . . . 1.0 109.617 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 18.2 p-10 -66.17 -40.01 90.19 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.48 1.112 . . . . 1.0 109.281 -178.544 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 50.9 p -85.42 32.05 0.57 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.464 1.102 . . . . 1.0 110.028 179.685 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 172.15 67.46 0.04 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.511 1.132 . . . . 1.0 111.001 -179.572 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 3.0 t80 -72.54 134.94 45.48 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 0.754 . . . . 1.0 110.973 -179.654 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.04 -168.64 2.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.429 1.081 . . . . 1.0 110.318 -177.953 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 12.7 p -76.19 -41.67 37.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 1.0 109.303 -170.302 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' HIS . . . . . 0.427 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.8 OUTLIER -67.23 -13.02 61.58 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.147 . . . . 1.0 109.588 -175.14 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.117 . . . . 1.0 109.562 -170.746 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 26.4 m170 . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.645 -0.502 . . . . 1.0 109.645 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.5 p-10 -59.45 -48.7 80.65 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.533 1.146 . . . . 1.0 109.303 -177.362 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 57.2 m -85.01 39.67 0.78 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 1.0 109.987 -177.8 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 166.5 59.86 0.03 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.5 1.125 . . . . 1.0 111.023 -179.59 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 9.6 t80 -71.46 137.75 48.49 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 0.777 . . . . 1.0 110.982 -179.812 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -133.27 -171.94 2.82 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.551 1.157 . . . . 1.0 110.302 -177.53 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 12.7 p -71.66 -43.69 70.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 1.0 109.309 -170.672 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' HIS . . . . . 0.451 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.6 OUTLIER -64.69 -12.98 52.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 1.0 109.574 -175.957 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 1.0 109.594 -170.521 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 15.3 m170 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.593 -0.521 . . . . 1.0 109.593 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 16.6 p-10 -67.32 -39.16 85.85 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 1.0 109.303 -177.824 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 41.7 p -85.9 30.82 0.64 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.469 1.105 . . . . 1.0 110.033 179.553 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 172.95 65.38 0.05 OUTLIER Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.495 1.122 . . . . 1.0 111.033 -179.535 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 9.2 t80 -71.55 136.67 47.58 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 0.767 . . . . 1.0 110.992 -179.684 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -132.3 -171.09 2.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 1.0 110.303 -178.28 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 15.0 p -72.36 -42.37 65.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.513 1.133 . . . . 1.0 109.282 -170.017 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' HIS . . . . . 0.437 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.7 OUTLIER -67.04 -13.64 62.12 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.509 1.131 . . . . 1.0 109.617 -175.589 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 1.0 109.6 -169.045 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 5.0 m170 . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.608 -0.516 . . . . 1.0 109.608 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 35.6 t70 -63.5 -45.51 90.35 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.446 1.091 . . . . 1.0 109.286 178.634 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 83.5 p -83.09 36.47 0.51 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 1.0 109.993 178.682 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 172.72 60.71 0.05 OUTLIER Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.461 1.101 . . . . 1.0 110.999 -178.711 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.1 t80 -70.76 139.11 50.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 0.752 . . . . 1.0 110.946 -175.566 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.77 -171.77 2.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.449 1.093 . . . . 1.0 110.264 -178.938 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 14.4 p -73.8 -43.0 54.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.425 1.078 . . . . 1.0 109.251 -170.882 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' HIS . . . . . 0.459 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.6 OUTLIER -65.02 -12.5 51.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 1.0 109.625 -175.532 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.446 1.091 . . . . 1.0 109.621 -172.794 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 9.3 m170 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.634 -0.506 . . . . 1.0 109.634 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 5.5 p-10 -65.17 -42.08 94.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.115 . . . . 1.0 109.31 -178.69 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 32.7 t -87.52 30.07 0.83 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.495 1.122 . . . . 1.0 110.032 -179.765 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 178.84 65.64 0.07 OUTLIER Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.474 1.109 . . . . 1.0 110.992 -179.648 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.8 t80 -72.17 136.73 46.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 0.77 . . . . 1.0 111.009 -179.289 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.3 -170.39 2.36 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.486 1.116 . . . . 1.0 110.262 -177.712 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 8.1 p -75.79 -43.28 40.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 1.0 109.298 -169.936 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' HIS . . . . . 0.426 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.9 OUTLIER -63.98 -17.44 63.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.56 1.163 . . . . 1.0 109.656 -175.845 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 1.0 109.649 -175.249 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 14.9 m170 . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.629 -0.508 . . . . 1.0 109.629 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.9 p-10 -60.81 -46.86 88.89 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 1.0 109.305 -178.281 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 71.0 m -88.6 37.05 0.81 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 1.0 110.005 -178.892 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 175.42 61.71 0.06 OUTLIER Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.493 1.121 . . . . 1.0 111.023 -179.631 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 3.1 t80 -71.06 138.37 49.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 0.76 . . . . 1.0 111.019 -178.575 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.47 -169.72 2.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.102 . . . . 1.0 110.335 -177.59 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 14.9 p -75.27 -44.81 42.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 1.0 109.291 -170.021 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' HIS . . . . . 0.407 ' CD2' ' C ' ' A' ' 13' ' ' HIS . 1.1 p-80 -63.18 -19.2 64.28 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.534 1.147 . . . . 1.0 109.632 -175.16 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.519 1.137 . . . . 1.0 109.617 -173.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.043 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -59.29 -15.59 16.75 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 1.0 111.001 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -50.02 -53.43 26.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.561 1.163 . . . . 1.0 109.319 -179.824 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 15.8 pt-20 -99.98 -38.0 8.77 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.476 1.11 . . . . 1.0 110.314 -178.857 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 27.6 m-85 -93.63 70.06 4.15 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.513 1.133 . . . . 1.0 111.001 -175.318 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.406 HH11 ' HD3' ' A' ' 5' ' ' ARG . 0.0 OUTLIER -99.03 3.91 46.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.112 . . . . 1.0 110.295 173.721 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 19.9 m170 -111.32 39.17 2.37 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.447 1.092 . . . . 1.0 109.61 177.5 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 11.5 p30 -69.06 -24.01 64.11 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.096 . . . . 1.0 109.298 -178.293 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 13.7 m -93.98 17.67 11.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.145 . . . . 1.0 110.023 -179.809 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 179.23 74.94 0.06 OUTLIER Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.473 1.108 . . . . 1.0 111.012 -179.804 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 6.0 t80 -70.64 137.08 49.59 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.488 0.757 . . . . 1.0 110.985 178.915 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -129.69 -172.89 2.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.11 . . . . 1.0 110.295 -177.549 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 8.3 p -75.68 -40.83 40.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.55 1.156 . . . . 1.0 109.317 -169.447 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . 0.442 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.6 OUTLIER -65.65 -13.16 58.61 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 1.0 109.61 -176.174 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -97.21 8.34 44.73 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.5 1.125 . . . . 1.0 109.61 -171.053 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 7.8 pt20 -57.41 129.45 41.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.467 1.105 . . . . 1.0 110.288 178.592 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 82.2 tttt -154.62 144.3 21.54 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.548 1.155 . . . . 1.0 109.302 -179.456 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.229 0.026 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -68.26 -11.32 59.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.498 1.124 . . . . 1.0 111.022 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -77.05 -9.28 58.61 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 1.0 109.274 -178.138 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 44.8 mm-40 -76.25 -17.9 59.26 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 1.0 110.264 -179.097 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.587 ' HA ' ' HE2' ' A' ' 14' ' ' HIS . 26.7 m-85 -79.92 68.96 6.18 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 1.0 111.051 -178.925 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 1.9 mpp_? -59.65 -25.64 64.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 1.0 110.31 178.185 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 16.9 m170 -125.04 61.57 1.18 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.472 1.107 . . . . 1.0 109.642 178.71 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 6.3 p-10 -62.04 -51.28 68.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 1.0 109.299 -178.414 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 69.9 m -85.94 41.58 0.93 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 1.0 109.975 -178.475 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 170.93 59.53 0.04 OUTLIER Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.54 1.15 . . . . 1.0 110.995 -179.609 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 4.3 t80 -72.15 138.06 47.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.461 0.742 . . . . 1.0 110.987 -179.169 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -132.56 -167.35 1.88 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.134 . . . . 1.0 110.285 -176.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 13.8 p -74.0 -44.68 50.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 1.0 109.257 -170.389 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . 0.403 ' CD2' ' C ' ' A' ' 13' ' ' HIS . 1.2 p-80 -65.14 -19.36 65.95 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.488 1.117 . . . . 1.0 109.611 -175.43 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.587 ' HE2' ' HA ' ' A' ' 4' ' ' PHE . 0.8 OUTLIER -84.24 -4.81 59.08 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 1.0 109.592 -170.839 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 35.2 mt-30 -64.55 -18.65 65.05 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 1.106 . . . . 1.0 110.279 176.916 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 6.9 ptmm? -128.69 38.04 4.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.536 1.147 . . . . 1.0 109.297 179.125 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.467 1.104 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.035 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -81.17 176.94 9.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 1.0 111.01 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -100.03 -163.04 0.99 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.133 . . . . 1.0 109.322 175.811 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 17.3 pt-20 -62.82 -25.89 68.48 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.463 1.102 . . . . 1.0 110.332 179.103 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.417 ' HA ' ' HE2' ' A' ' 14' ' ' HIS . 68.8 m-85 -84.64 94.54 8.65 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 1.0 111.007 -179.185 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.19 -20.64 64.87 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.513 1.133 . . . . 1.0 110.332 177.591 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 5.1 m170 -116.2 45.85 1.69 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.547 1.154 . . . . 1.0 109.606 179.03 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 30.0 t70 -65.92 -37.39 85.93 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.483 1.115 . . . . 1.0 109.327 179.353 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 33.0 t -84.28 18.74 2.08 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.498 1.124 . . . . 1.0 109.985 178.769 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -172.59 65.09 0.13 Allowed Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.531 1.144 . . . . 1.0 111.03 -179.791 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 4.2 t80 -68.92 136.8 53.13 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.45 0.735 . . . . 1.0 111.02 -176.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -129.49 -166.57 1.67 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 1.0 110.295 -179.133 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 7.4 p -75.87 -45.25 37.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 1.0 109.28 -170.154 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 1.8 p-80 -65.36 -23.94 67.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 1.0 109.563 -173.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.417 ' HE2' ' HA ' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -84.04 10.32 10.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 1.0 109.557 -172.699 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 6.8 pt20 -58.97 139.6 56.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 1.0 110.345 179.363 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 88.7 tttt -147.4 138.17 23.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 1.0 109.262 178.186 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.229 0.018 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 11.2 p-10 -81.18 5.61 16.38 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.481 1.113 . . . . 1.0 111.007 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -61.4 -41.25 96.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 1.0 109.359 179.793 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 30.6 mm-40 -65.62 -48.96 70.45 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.494 1.121 . . . . 1.0 110.317 -179.903 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 16.6 m-85 -95.52 47.12 1.11 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 1.0 111.049 -179.224 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.457 ' HA ' ' CZ ' ' A' ' 5' ' ' ARG . 0.0 OUTLIER -71.47 -2.53 17.03 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.485 1.115 . . . . 1.0 110.329 178.679 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 11.8 m170 -105.8 36.91 2.38 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.463 1.102 . . . . 1.0 109.58 176.863 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 5.4 p30 -68.37 -25.96 65.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.532 1.145 . . . . 1.0 109.257 -178.874 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 13.0 m -92.56 17.52 10.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.138 . . . . 1.0 110.012 -178.73 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 178.36 77.71 0.06 OUTLIER Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.515 1.134 . . . . 1.0 110.963 -179.907 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.1 t80 -72.11 139.18 48.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 0.775 . . . . 1.0 111.04 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -129.49 -172.87 2.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 1.0 110.299 -176.574 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 12.6 p -75.43 -41.74 42.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 1.0 109.285 -169.768 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . 0.433 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.6 OUTLIER -65.3 -12.03 47.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 1.0 109.607 -175.081 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -100.02 4.12 44.58 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.115 . . . . 1.0 109.576 -170.71 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 33.7 mt-30 -78.41 80.96 4.79 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 1.0 110.311 178.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.2 ptmt -155.08 168.69 26.17 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.453 1.096 . . . . 1.0 109.3 179.578 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.229 0.011 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 6.8 p-10 -68.64 -15.94 63.68 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.144 . . . . 1.0 110.99 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -65.18 -29.2 70.01 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.139 . . . . 1.0 109.305 179.282 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 7.4 mm-40 -73.16 -4.03 30.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 1.0 110.255 -178.022 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 36.4 m-85 -142.33 43.41 1.65 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.533 1.146 . . . . 1.0 110.98 -178.439 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 34.6 mmt-85 -58.72 -28.5 65.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.117 . . . . 1.0 110.258 177.737 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 10.0 m170 -124.76 63.03 1.13 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.473 1.108 . . . . 1.0 109.576 179.297 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 19.9 p-10 -67.19 -42.88 83.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 1.0 109.316 -178.571 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 32.3 t -84.68 28.01 0.7 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.468 1.105 . . . . 1.0 109.989 179.9 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -178.97 65.79 0.08 OUTLIER Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.538 1.149 . . . . 1.0 111.017 179.869 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.9 t80 -73.0 134.43 44.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.442 0.73 . . . . 1.0 110.984 -179.4 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.16 -168.55 2.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.126 . . . . 1.0 110.297 -177.953 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 14.7 p -74.84 -43.4 46.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 1.0 109.329 -170.826 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . 0.439 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.7 OUTLIER -65.29 -13.55 58.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 1.0 109.604 -176.572 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -97.77 -2.22 41.6 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.525 1.141 . . . . 1.0 109.576 -173.054 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -76.14 125.16 28.63 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.499 1.124 . . . . 1.0 110.269 179.192 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 45.8 mtpt -134.27 150.27 50.99 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.483 1.114 . . . . 1.0 109.293 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.109 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.229 0.02 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 9.5 p-10 -84.58 -148.56 0.11 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 1.0 111.003 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -73.79 -39.09 64.38 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.492 1.12 . . . . 1.0 109.308 -178.536 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 4.4 mm-40 -71.23 -16.0 62.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 1.0 110.331 -177.315 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 48.7 m-85 -144.32 50.06 1.32 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.556 1.16 . . . . 1.0 110.976 -177.314 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.588 ' H ' ' HE2' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -63.58 -23.49 67.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.472 1.107 . . . . 1.0 110.244 176.883 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 25.7 m170 -121.13 59.07 0.95 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.45 1.094 . . . . 1.0 109.602 175.753 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.0 p-10 -57.85 -48.09 80.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 1.0 109.324 -177.268 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 66.5 m -84.36 42.9 0.92 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 1.0 109.932 -177.759 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 160.07 61.51 0.01 OUTLIER Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.5 1.125 . . . . 1.0 110.965 -179.746 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 11.8 t80 -72.14 139.38 48.28 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.455 0.738 . . . . 1.0 110.991 179.886 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -133.83 -171.51 2.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 1.0 110.3 -176.719 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 13.2 p -73.74 -40.96 54.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 1.0 109.282 -170.358 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . 0.441 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.6 OUTLIER -66.4 -12.76 58.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 1.0 109.606 -175.527 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.588 ' HE2' ' H ' ' A' ' 5' ' ' ARG . 0.5 OUTLIER -96.29 17.8 15.12 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.543 1.152 . . . . 1.0 109.624 -168.972 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 27.6 mt-30 -56.56 -36.82 69.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 1.0 110.3 176.296 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 5.3 mmtm -138.17 136.33 36.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.134 . . . . 1.0 109.287 178.262 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.559 1.162 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.05 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 2.5 p30 -151.58 179.4 8.42 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 1.0 110.994 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -92.82 16.58 12.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 1.0 109.271 -176.064 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 35.0 mm-40 -75.89 -23.82 55.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 1.0 110.342 179.105 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 54.2 m-85 -83.08 74.6 9.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 1.0 111.007 -177.032 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.476 ' HA ' ' CZ ' ' A' ' 5' ' ' ARG . 0.0 OUTLIER -80.3 -5.27 56.01 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.147 . . . . 1.0 110.292 176.274 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 29.6 m170 -106.97 39.53 1.84 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.554 1.159 . . . . 1.0 109.642 173.957 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.9 p30 -64.84 -27.71 69.06 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.538 1.149 . . . . 1.0 109.293 -178.408 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 12.2 m -91.49 20.02 5.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.52 1.137 . . . . 1.0 109.995 -179.428 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 178.69 73.55 0.06 OUTLIER Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.506 1.129 . . . . 1.0 111.008 -179.445 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 3.9 t80 -71.67 133.5 45.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 0.752 . . . . 1.0 111.033 179.914 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -127.84 -173.47 2.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 1.0 110.255 -178.811 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 8.7 p -73.73 -42.15 54.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.122 . . . . 1.0 109.293 -170.277 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . 0.448 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.6 OUTLIER -65.78 -12.55 54.96 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 1.0 109.63 -174.538 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -100.05 18.46 18.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 1.0 109.61 -170.796 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -74.44 83.22 1.96 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.117 . . . . 1.0 110.286 176.617 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 8.4 ptmm? -137.48 49.13 2.01 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 1.0 109.276 178.815 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.031 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 9.0 t70 -155.35 -55.92 0.09 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 1.0 110.98 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -71.05 -27.86 63.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 1.0 109.328 -178.216 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 2.3 mp0 -66.3 -31.45 72.26 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.523 1.139 . . . . 1.0 110.27 -178.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 42.0 m-85 -144.26 93.44 2.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 1.0 111.002 -178.822 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 20.2 mmm180 -65.08 -22.28 66.94 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 1.0 110.306 179.593 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 7.3 m170 -121.25 54.73 1.09 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 1.0 109.605 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 5.4 p-10 -61.69 -48.91 78.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.13 . . . . 1.0 109.307 -179.583 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 69.6 m -85.62 34.7 0.59 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 1.0 109.996 -179.336 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -178.82 60.74 0.08 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.488 1.117 . . . . 1.0 111.011 -179.43 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.6 t80 -71.27 135.81 47.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.546 0.792 . . . . 1.0 111.017 -177.548 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.95 -168.25 2.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 1.0 110.283 -178.533 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 12.9 p -74.87 -43.48 46.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.497 1.123 . . . . 1.0 109.279 -169.844 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 1.4 p-80 -65.87 -20.95 66.41 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.485 1.116 . . . . 1.0 109.606 -175.292 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -88.16 -6.78 57.68 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.132 . . . . 1.0 109.558 -173.913 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 12.6 tm0? -79.14 -23.06 44.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 1.0 110.293 177.322 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 15.7 mtmm -109.09 -42.61 4.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 1.0 109.325 -178.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.474 1.109 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.059 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -67.25 -12.85 61.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.538 1.149 . . . . 1.0 111.015 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -72.79 -20.57 61.13 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.532 1.145 . . . . 1.0 109.288 -179.032 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 67.7 mm-40 -79.4 -25.09 42.18 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 1.0 110.313 -179.06 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.593 ' HA ' ' HE2' ' A' ' 14' ' ' HIS . 29.5 m-85 -82.85 70.31 9.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 1.0 110.951 -177.724 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -65.05 -26.31 68.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.517 1.136 . . . . 1.0 110.329 178.39 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 10.2 m170 -123.76 63.68 1.05 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.455 1.097 . . . . 1.0 109.637 179.411 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 19.9 p-10 -68.39 -43.89 76.31 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 1.0 109.269 -179.229 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 31.6 t -85.63 28.94 0.73 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.539 1.149 . . . . 1.0 109.988 179.634 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -177.24 62.18 0.09 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.456 1.097 . . . . 1.0 111.016 -179.512 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 4.7 t80 -71.65 133.69 45.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 0.774 . . . . 1.0 111.001 -179.151 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.33 -170.19 2.33 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.594 1.184 . . . . 1.0 110.33 -178.945 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.403 HG13 ' N ' ' A' ' 13' ' ' HIS . 14.8 p -71.0 -45.88 70.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.092 . . . . 1.0 109.29 -170.884 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . 0.444 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.7 OUTLIER -64.38 -14.35 55.99 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.108 . . . . 1.0 109.587 -176.433 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.593 ' HE2' ' HA ' ' A' ' 4' ' ' PHE . 0.3 OUTLIER -95.83 18.51 13.02 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 1.0 109.589 -171.403 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 33.4 tp60 -54.94 -36.36 65.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.441 1.088 . . . . 1.0 110.346 178.757 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 11.5 ttpp -87.15 52.4 2.5 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.546 1.154 . . . . 1.0 109.307 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.055 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.422 ' HB2' ' HE ' ' A' ' 5' ' ' ARG . 8.9 m-20 47.34 50.61 14.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 1.0 111.003 . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -63.03 -29.16 70.61 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 1.0 109.247 -178.508 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.9 mm-40 -65.99 -42.34 89.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.117 . . . . 1.0 110.317 -179.666 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 31.3 m-85 -149.99 87.73 1.49 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.528 1.143 . . . . 1.0 111.014 -179.335 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.422 ' HE ' ' HB2' ' A' ' 1' ' ' ASP . 1.0 OUTLIER -61.75 -24.78 67.04 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.479 1.112 . . . . 1.0 110.305 179.711 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 6.8 m170 -122.42 57.33 1.09 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 1.0 109.615 179.456 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 20.2 p-10 -66.86 -41.19 87.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 1.0 109.297 179.71 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 32.5 t -85.19 23.29 1.29 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 1.0 110.019 178.536 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -170.57 63.48 0.17 Allowed Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.458 1.099 . . . . 1.0 110.957 -179.461 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 5.3 t80 -69.9 133.31 47.19 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.507 0.769 . . . . 1.0 110.993 -178.539 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.44 -168.62 2.04 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.113 . . . . 1.0 110.315 -179.517 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 14.7 p -75.84 -43.31 39.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.514 1.134 . . . . 1.0 109.337 -170.95 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . 0.432 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.8 OUTLIER -65.44 -14.58 61.25 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 1.0 109.649 -175.833 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -97.51 10.67 39.21 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.504 1.127 . . . . 1.0 109.616 -173.677 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 63.4 tp60 -74.83 139.91 43.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.115 . . . . 1.0 110.308 178.891 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 94.5 mttt -116.77 164.17 15.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 1.0 109.317 179.8 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.047 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 4.8 m-20 -59.41 154.92 15.86 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.486 1.116 . . . . 1.0 111.012 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -86.31 22.04 1.91 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.494 1.122 . . . . 1.0 109.3 -178.746 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.5 mm-40 -65.51 -40.29 92.84 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.106 . . . . 1.0 110.331 179.21 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.466 ' HA ' ' HE2' ' A' ' 14' ' ' HIS . 35.1 m-85 -148.67 116.78 6.41 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 1.0 111.015 179.551 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 45.5 mmt-85 -99.98 -17.19 17.66 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.127 . . . . 1.0 110.29 177.778 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 8.9 m170 -120.69 58.07 0.95 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.135 . . . . 1.0 109.611 179.148 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 20.1 p-10 -68.62 -39.96 80.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.152 . . . . 1.0 109.288 -178.487 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 32.4 t -84.9 21.32 1.61 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.504 1.127 . . . . 1.0 110.004 178.827 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -171.24 66.72 0.14 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.486 1.116 . . . . 1.0 110.935 -179.931 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 3.9 t80 -72.18 132.33 43.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 0.77 . . . . 1.0 110.997 -178.694 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -130.81 -170.34 2.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.556 1.16 . . . . 1.0 110.295 -179.551 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 14.3 p -74.24 -44.63 48.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 1.0 109.31 -170.612 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . 0.417 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.9 OUTLIER -64.26 -15.96 61.15 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 1.0 109.598 -174.777 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.466 ' HE2' ' HA ' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -95.84 5.56 51.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 1.0 109.627 -172.938 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 63.2 tp60 -70.84 -27.6 63.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 1.0 110.299 177.509 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 44.8 mtmt 56.93 39.65 29.31 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.524 1.14 . . . . 1.0 109.314 179.954 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.542 1.151 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.05 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 3.1 m-20 -62.91 -18.9 63.66 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.118 . . . . 1.0 110.998 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -56.64 -40.49 75.53 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 1.0 109.299 178.593 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 5.1 mm-40 -95.07 -48.87 5.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.12 . . . . 1.0 110.339 178.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.7 ' HA ' ' HE2' ' A' ' 14' ' ' HIS . 42.0 m-85 -87.44 71.2 9.9 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.452 1.095 . . . . 1.0 111.034 -178.523 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 7.4 tpp85 -71.99 -26.06 62.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.52 1.138 . . . . 1.0 110.309 179.176 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . 0.505 ' H ' ' CE1' ' A' ' 14' ' ' HIS . 14.1 m170 -126.33 62.23 1.28 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.547 1.154 . . . . 1.0 109.588 179.62 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 20.6 p-10 -66.9 -42.26 85.76 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.491 1.12 . . . . 1.0 109.303 -178.843 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 29.9 t -87.39 31.82 0.73 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 1.0 110.012 179.651 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 177.79 61.26 0.07 OUTLIER Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.467 1.104 . . . . 1.0 110.988 -179.454 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 8.3 t80 -71.31 135.64 47.48 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 0.745 . . . . 1.0 111.008 -178.799 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . 0.404 ' OE1' ' HB2' ' A' ' 14' ' ' HIS . 0.2 OUTLIER -131.91 -170.57 2.43 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.133 . . . . 1.0 110.317 -178.847 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.401 HG13 ' N ' ' A' ' 13' ' ' HIS . 14.9 p -70.04 -45.77 75.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 1.0 109.244 -170.596 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . 0.442 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.7 OUTLIER -64.68 -15.09 60.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.11 . . . . 1.0 109.587 -176.087 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.7 ' HE2' ' HA ' ' A' ' 4' ' ' PHE . 1.3 t60 -90.64 17.32 7.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.439 1.087 . . . . 1.0 109.619 -170.029 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 6.8 mm-40 -57.82 -32.64 67.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.136 . . . . 1.0 110.344 177.181 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -139.39 49.45 1.82 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.531 1.144 . . . . 1.0 109.288 177.429 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.138 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.052 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 24.1 t0 -144.42 175.93 9.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.493 1.121 . . . . 1.0 111.015 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -94.97 -43.59 8.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.545 1.153 . . . . 1.0 109.279 179.624 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 34.3 mm-40 -71.04 -54.71 10.22 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.512 1.133 . . . . 1.0 110.317 -179.364 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 23.1 m-85 -82.08 64.67 6.87 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 1.0 110.992 177.632 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.474 ' HA ' ' CZ ' ' A' ' 5' ' ' ARG . 0.0 OUTLIER -74.48 -1.1 19.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 1.0 110.279 -179.97 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 9.7 m170 -111.63 40.03 2.22 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 1.0 109.602 175.009 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -65.84 -37.36 86.0 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.45 1.094 . . . . 1.0 109.321 -178.486 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 32.7 t -88.61 28.45 1.13 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 1.0 110.02 179.396 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 176.44 68.41 0.06 OUTLIER Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.509 1.131 . . . . 1.0 110.964 -179.829 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 3.3 t80 -70.8 137.92 49.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 0.776 . . . . 1.0 110.989 -179.931 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -130.48 -172.3 2.77 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 1.0 110.297 -177.424 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 8.3 p -75.13 -42.65 44.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 1.0 109.326 -169.963 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . 0.422 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.8 OUTLIER -64.36 -16.13 61.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.115 . . . . 1.0 109.588 -175.108 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -94.89 -10.19 31.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.143 . . . . 1.0 109.569 -173.816 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 41.9 tt0 -71.29 128.93 37.51 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 1.0 110.324 178.195 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 30.7 mmtm -133.64 163.24 29.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 1.0 109.285 -179.829 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.431 1.082 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.049 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 7.3 p-10 -92.66 -153.84 0.36 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.456 1.098 . . . . 1.0 111.019 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -68.49 -41.5 79.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 1.0 109.295 -179.287 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 39.1 mm-40 -66.67 -56.92 8.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 1.0 110.295 -178.473 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 24.6 m-85 -85.81 49.97 1.88 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 1.0 110.99 -179.01 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.503 ' HA ' ' CZ ' ' A' ' 5' ' ' ARG . 0.0 OUTLIER -74.56 -0.96 19.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.469 1.106 . . . . 1.0 110.265 177.873 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 10.9 m170 -108.75 37.97 2.39 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.508 1.13 . . . . 1.0 109.599 177.326 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 7.5 p30 -69.06 -24.18 64.14 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 1.0 109.328 -179.103 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 13.4 m -93.86 19.69 8.6 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 1.0 110.009 -178.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 174.85 78.89 0.05 OUTLIER Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.488 1.117 . . . . 1.0 110.976 -179.903 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.3 t80 -72.45 140.11 48.1 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.455 0.738 . . . . 1.0 110.995 -179.737 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -129.98 -172.44 2.78 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.554 1.159 . . . . 1.0 110.313 -176.399 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 15.0 p -75.76 -42.83 40.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.526 1.141 . . . . 1.0 109.268 -169.589 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . 0.423 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.7 OUTLIER -63.73 -15.4 58.44 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 1.0 109.585 -175.926 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -96.07 -4.5 42.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 1.0 109.64 -173.847 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 59.8 tt0 -76.16 131.35 39.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 1.0 110.299 179.773 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -144.56 165.2 28.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 1.0 109.249 178.789 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.058 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 4.2 m-20 -65.46 112.85 3.75 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.149 . . . . 1.0 111.007 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -74.56 -31.01 61.94 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.451 1.095 . . . . 1.0 109.284 -179.886 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.4 pm0 -74.97 -4.09 36.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 1.0 110.279 -179.246 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 27.2 m-85 -145.93 39.0 1.11 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.152 . . . . 1.0 110.98 179.266 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -59.55 -24.09 63.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 1.0 110.314 178.335 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 16.6 m170 -124.55 61.85 1.13 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 1.0 109.617 177.547 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 18.2 p-10 -66.17 -40.01 90.19 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.48 1.112 . . . . 1.0 109.281 -178.544 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 50.9 p -85.42 32.05 0.57 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.464 1.102 . . . . 1.0 110.028 179.685 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 172.15 67.46 0.04 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.511 1.132 . . . . 1.0 111.001 -179.572 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 3.0 t80 -72.54 134.94 45.48 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 0.754 . . . . 1.0 110.973 -179.654 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.04 -168.64 2.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.429 1.081 . . . . 1.0 110.318 -177.953 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 12.7 p -76.19 -41.67 37.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 1.0 109.303 -170.302 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . 0.427 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.8 OUTLIER -67.23 -13.02 61.58 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.147 . . . . 1.0 109.588 -175.14 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -98.77 10.5 41.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.117 . . . . 1.0 109.562 -170.746 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 33.2 mt-30 -71.64 137.79 48.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 1.0 110.307 177.464 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 5.2 mptp? -84.27 62.31 7.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.125 . . . . 1.0 109.293 -179.747 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.453 1.095 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.052 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 24.4 t70 -64.27 -33.88 76.83 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 1.0 111.053 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -71.47 -27.84 63.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.147 . . . . 1.0 109.261 -178.517 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 30.4 mm-40 -72.49 -10.89 60.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.132 . . . . 1.0 110.285 -177.139 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 24.4 m-85 -148.9 41.66 0.93 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.526 1.142 . . . . 1.0 110.972 -179.573 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.4 ' H ' ' HE2' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -66.89 -20.47 65.92 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.518 1.136 . . . . 1.0 110.271 178.527 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 26.4 m170 -119.52 58.61 0.87 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 1.0 109.645 174.786 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.5 p-10 -59.45 -48.7 80.65 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.533 1.146 . . . . 1.0 109.303 -177.362 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 57.2 m -85.01 39.67 0.78 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 1.0 109.987 -177.8 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 166.5 59.86 0.03 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.5 1.125 . . . . 1.0 111.023 -179.59 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 9.6 t80 -71.46 137.75 48.49 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 0.777 . . . . 1.0 110.982 -179.812 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -133.27 -171.94 2.82 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.551 1.157 . . . . 1.0 110.302 -177.53 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 12.7 p -71.66 -43.69 70.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 1.0 109.309 -170.672 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . 0.451 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.6 OUTLIER -64.69 -12.98 52.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 1.0 109.574 -175.957 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.4 ' HE2' ' H ' ' A' ' 5' ' ' ARG . 0.6 OUTLIER -95.35 15.36 19.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 1.0 109.594 -170.521 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 35.8 tt0 -56.01 -41.84 75.53 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.129 . . . . 1.0 110.319 178.098 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 5.3 pttt -160.66 150.97 17.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.546 1.154 . . . . 1.0 109.261 178.88 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.533 1.145 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . 0.401 ' H2 ' ' HA ' ' A' ' 1' ' ' ASP . . . . . . . . 0 C--O 1.23 0.074 . . . . . . . . 1.0 . . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.401 ' HA ' ' H2 ' ' A' ' 0' ' ' ACE . 5.1 t70 -153.12 174.83 13.72 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.544 1.152 . . . . 1.0 111.019 . . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -99.04 -35.6 9.98 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.492 1.12 . . . . 1.0 109.317 -178.878 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 25.0 mt-10 -98.61 -48.73 4.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 1.0 110.3 -175.143 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.536 ' HA ' ' HE2' ' A' ' 14' ' ' HIS . 31.8 m-85 -74.63 105.51 5.76 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.507 1.13 . . . . 1.0 110.969 -175.235 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.437 ' H ' ' HE2' ' A' ' 14' ' ' HIS . 0.4 OUTLIER -99.99 -23.78 14.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 1.0 110.343 175.872 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . 0.429 ' H ' ' CE1' ' A' ' 14' ' ' HIS . 15.3 m170 -124.8 61.73 1.16 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.497 1.123 . . . . 1.0 109.593 178.678 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 16.6 p-10 -67.32 -39.16 85.85 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 1.0 109.303 -177.824 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 41.7 p -85.9 30.82 0.64 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.469 1.105 . . . . 1.0 110.033 179.553 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 172.95 65.38 0.05 OUTLIER Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.495 1.122 . . . . 1.0 111.033 -179.535 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 9.2 t80 -71.55 136.67 47.58 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 0.767 . . . . 1.0 110.992 -179.684 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -132.3 -171.09 2.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 1.0 110.303 -178.28 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 15.0 p -72.36 -42.37 65.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.513 1.133 . . . . 1.0 109.282 -170.017 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . 0.437 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.7 OUTLIER -67.04 -13.64 62.12 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.509 1.131 . . . . 1.0 109.617 -175.589 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.536 ' HE2' ' HA ' ' A' ' 4' ' ' PHE . 0.6 OUTLIER -94.98 22.92 6.01 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 1.0 109.6 -169.045 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 25.8 mt-30 -59.35 -29.91 68.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.44 1.088 . . . . 1.0 110.281 176.652 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 10.2 tptp -149.58 150.55 32.41 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.561 1.163 . . . . 1.0 109.307 178.112 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.05 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 4.4 m-20 -79.25 179.29 7.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 1.0 110.998 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -68.92 -24.26 64.27 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 1.0 109.284 178.928 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -63.06 -33.8 76.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.49 1.119 . . . . 1.0 110.268 179.433 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 44.7 m-85 -145.64 83.35 1.65 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 1.0 111.015 -179.899 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.415 ' HA ' ' CZ ' ' A' ' 5' ' ' ARG . 0.2 OUTLIER -62.21 -23.06 66.42 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.472 1.107 . . . . 1.0 110.275 -178.548 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 5.0 m170 -120.33 48.93 1.49 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.132 . . . . 1.0 109.608 -179.777 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 35.6 t70 -63.5 -45.51 90.35 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.446 1.091 . . . . 1.0 109.286 178.634 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 83.5 p -83.09 36.47 0.51 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 1.0 109.993 178.682 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 172.72 60.71 0.05 OUTLIER Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.461 1.101 . . . . 1.0 110.999 -178.711 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.1 t80 -70.76 139.11 50.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 0.752 . . . . 1.0 110.946 -175.566 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.77 -171.77 2.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.449 1.093 . . . . 1.0 110.264 -178.938 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 14.4 p -73.8 -43.0 54.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.425 1.078 . . . . 1.0 109.251 -170.882 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . 0.459 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.6 OUTLIER -65.02 -12.5 51.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 1.0 109.625 -175.532 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -99.98 4.38 44.84 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.446 1.091 . . . . 1.0 109.621 -172.794 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 7.6 tp-100 -68.52 135.21 51.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 1.0 110.302 179.255 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 95.6 mttt -118.78 -24.77 6.54 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 1.0 109.307 -179.459 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.504 1.127 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.044 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -66.52 -17.76 64.99 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.507 1.129 . . . . 1.0 111.01 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -84.79 -42.35 15.24 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.495 1.122 . . . . 1.0 109.308 -176.722 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 8.0 pt-20 -82.28 -24.77 34.54 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.447 1.092 . . . . 1.0 110.3 -176.776 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 29.9 m-85 -142.02 80.24 1.71 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 1.0 110.995 179.694 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.428 ' HA ' ' NE ' ' A' ' 5' ' ' ARG . 8.8 tpm_? -70.95 -25.65 62.82 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.565 1.165 . . . . 1.0 110.323 177.597 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 9.3 m170 -97.05 46.56 1.04 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 1.0 109.634 177.547 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 5.5 p-10 -65.17 -42.08 94.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.115 . . . . 1.0 109.31 -178.69 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 32.7 t -87.52 30.07 0.83 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.495 1.122 . . . . 1.0 110.032 -179.765 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 178.84 65.64 0.07 OUTLIER Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.474 1.109 . . . . 1.0 110.992 -179.648 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.8 t80 -72.17 136.73 46.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 0.77 . . . . 1.0 111.009 -179.289 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.3 -170.39 2.36 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.486 1.116 . . . . 1.0 110.262 -177.712 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 8.1 p -75.79 -43.28 40.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 1.0 109.298 -169.936 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . 0.426 ' C ' ' CD2' ' A' ' 13' ' ' HIS . 0.9 OUTLIER -63.98 -17.44 63.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.56 1.163 . . . . 1.0 109.656 -175.845 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -93.47 -16.14 24.83 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 1.0 109.649 -175.249 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 3.5 tm0? -69.37 -37.24 77.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.505 1.128 . . . . 1.0 110.328 177.664 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 63.5 mttp -104.22 27.04 8.11 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 1.0 109.291 -179.533 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.07 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -74.99 83.13 2.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.128 . . . . 1.0 111.032 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -63.53 -21.16 66.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 1.0 109.311 -179.058 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 26.8 mp0 -69.4 -47.2 64.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.132 . . . . 1.0 110.293 -179.434 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 30.1 m-85 -155.0 81.37 1.07 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 1.0 110.989 -178.269 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.69 -1.77 58.1 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.456 1.097 . . . . 1.0 110.297 177.359 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 14.9 m170 -116.46 43.11 2.27 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.532 1.145 . . . . 1.0 109.629 176.747 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.9 p-10 -60.81 -46.86 88.89 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 1.0 109.305 -178.281 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 71.0 m -88.6 37.05 0.81 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 1.0 110.005 -178.892 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 175.42 61.71 0.06 OUTLIER Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.493 1.121 . . . . 1.0 111.023 -179.631 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 3.1 t80 -71.06 138.37 49.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 0.76 . . . . 1.0 111.019 -178.575 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -131.47 -169.72 2.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.102 . . . . 1.0 110.335 -177.59 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 14.9 p -75.27 -44.81 42.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 1.0 109.291 -170.021 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . 0.407 ' CD2' ' C ' ' A' ' 13' ' ' HIS . 1.1 p-80 -63.18 -19.2 64.28 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.534 1.147 . . . . 1.0 109.632 -175.16 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -89.67 -13.42 37.02 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.519 1.137 . . . . 1.0 109.617 -173.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -69.92 -15.73 63.11 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.106 . . . . 1.0 110.291 178.715 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -132.06 26.48 4.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 1.0 109.253 179.296 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 stop_ save_