data_2ldc_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 2ldc _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 full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.04 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 12.0 t60 -101.31 -31.19 11.09 Favored 'General case' 0 C--N 1.379 1.866 0 O-C-N 125.502 1.751 . . . . 0.0 112.123 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' MK8 . . . . . 0.706 ' HD ' ' N ' ' A' ' 3' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.812 ' HA ' ' HDA' ' A' ' 6' ' ' MK8 . 1.0 OUTLIER -63.76 -43.72 98.06 Favored 'Isoleucine or valine' 0 C--N 1.381 1.95 0 CA-C-N 114.268 -1.333 . . . . 0.0 108.814 -176.233 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.545 ' O ' ' HG ' ' A' ' 8' ' ' LEU . 9.5 tt -54.0 -34.13 59.03 Favored 'General case' 0 C--N 1.373 1.623 0 O-C-N 125.033 1.458 . . . . 0.0 110.412 178.91 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 2.3 m-70 -81.04 -52.12 7.75 Favored 'General case' 0 C--N 1.37 1.468 0 O-C-N 125.736 1.898 . . . . 0.0 111.956 179.919 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' MK8 . . . . . 0.812 ' HDA' ' HA ' ' A' ' 3' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 9.9 tp -89.24 -40.68 12.68 Favored 'General case' 0 C--N 1.383 2.039 0 C-N-CA 124.436 1.095 . . . . 0.0 111.262 -179.194 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.545 ' HG ' ' O ' ' A' ' 4' ' ' LEU . 12.9 mt -77.57 -36.86 51.66 Favored 'General case' 0 C--N 1.382 2.006 0 O-C-N 125.2 1.562 . . . . 0.0 112.454 -178.822 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.491 ' OE1' ' HB1' ' A' ' 6' ' ' MK8 . 83.1 mt-30 -74.39 -33.12 62.95 Favored 'General case' 0 C--N 1.376 1.742 0 O-C-N 125.272 1.607 . . . . 0.0 111.686 -178.314 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . 0.403 ' HB2' ' O ' ' A' ' 6' ' ' MK8 . 9.8 t70 -70.19 -47.64 60.68 Favored 'General case' 0 C--N 1.37 1.476 0 O-C-N 125.82 1.95 . . . . 0.0 110.773 179.925 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 79.4 p -57.8 -51.3 70.13 Favored 'General case' 0 C--N 1.38 1.917 0 O-C-N 125.554 1.784 . . . . 0.0 110.755 179.282 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.371 0 CA-C-N 115.929 -0.578 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.248 1.018 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . 0.521 ' O ' ' HB3' ' A' ' 4' ' ' LEU . 18.8 t60 -85.92 -20.64 28.71 Favored 'General case' 0 C--N 1.383 2.065 0 O-C-N 124.938 1.399 . . . . 0.0 110.152 . . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' MK8 . . . . . 0.702 ' HD ' ' N ' ' A' ' 3' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.871 ' HA ' ' HDA' ' A' ' 6' ' ' MK8 . 1.6 mp -51.85 -35.7 18.35 Favored 'Isoleucine or valine' 0 C--N 1.382 2.01 0 CA-C-N 113.705 -1.589 . . . . 0.0 110.02 -176.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.521 ' HB3' ' O ' ' A' ' 1' ' ' HIS . 8.4 tt -62.11 -50.94 69.89 Favored 'General case' 0 C--N 1.373 1.629 0 O-C-N 125.653 1.846 . . . . 0.0 109.513 179.14 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 2.0 m-70 -62.83 -43.37 98.97 Favored 'General case' 0 C--N 1.372 1.571 0 O-C-N 125.575 1.797 . . . . 0.0 112.41 -179.703 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' MK8 . . . . . 0.871 ' HDA' ' HA ' ' A' ' 3' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.409 ' HB3' ' O ' ' A' ' 4' ' ' LEU . 12.2 tp -84.53 -41.04 16.9 Favored 'General case' 0 C--N 1.386 2.193 0 CA-C-N 114.52 -1.218 . . . . 0.0 111.895 -178.67 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.465 HD21 HD22 ' A' ' 4' ' ' LEU . 3.5 mm? -76.38 -36.36 58.17 Favored 'General case' 0 C--N 1.375 1.703 0 O-C-N 124.959 1.412 . . . . 0.0 112.402 -179.452 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.511 ' HB2' HB1B ' A' ' 6' ' ' MK8 . 14.9 mm-40 -74.35 -36.83 63.64 Favored 'General case' 0 C--N 1.375 1.676 0 O-C-N 125.117 1.51 . . . . 0.0 111.147 -179.643 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . 0.402 ' HB2' ' O ' ' A' ' 6' ' ' MK8 . 35.2 t70 -70.46 -47.79 58.92 Favored 'General case' 0 C--N 1.378 1.832 0 O-C-N 125.68 1.862 . . . . 0.0 110.454 179.678 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 72.2 m -60.58 -35.07 75.19 Favored 'General case' 0 C--N 1.378 1.821 0 O-C-N 125.639 1.837 . . . . 0.0 111.341 -179.145 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.334 -0.096 0 CA-C-N 116.738 -0.21 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.053 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . 0.468 ' O ' ' HB3' ' A' ' 4' ' ' LEU . 19.5 t60 -90.28 -20.16 23.26 Favored 'General case' 0 C--N 1.381 1.953 0 O-C-N 125.166 1.541 . . . . 0.0 110.75 . . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' MK8 . . . . . 0.634 ' O ' ' HG ' ' A' ' 6' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.592 HD12 ' H ' ' A' ' 3' ' ' ILE . 0.0 OUTLIER -48.34 -35.09 5.55 Favored 'Isoleucine or valine' 0 C--N 1.381 1.947 0 CA-C-N 113.731 -1.577 . . . . 0.0 111.916 -178.827 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.468 ' HB3' ' O ' ' A' ' 1' ' ' HIS . 9.2 tt -61.14 -56.26 22.81 Favored 'General case' 0 C--N 1.374 1.65 0 O-C-N 125.31 1.631 . . . . 0.0 109.33 179.785 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 4.3 m-70 -62.31 -53.17 58.95 Favored 'General case' 0 C--N 1.381 1.947 0 O-C-N 125.584 1.802 . . . . 0.0 112.73 -179.799 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' MK8 . . . . . 0.634 ' HG ' ' O ' ' A' ' 2' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.4 ' HB3' ' O ' ' A' ' 4' ' ' LEU . 9.8 tp -87.16 -41.41 13.78 Favored 'General case' 0 C--N 1.387 2.233 0 C-N-CA 124.452 1.101 . . . . 0.0 111.162 -179.813 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 4.0 mm? -76.99 -37.49 55.02 Favored 'General case' 0 C--N 1.375 1.688 0 O-C-N 124.78 1.3 . . . . 0.0 112.327 -178.949 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.433 ' OE1' HB1A ' A' ' 6' ' ' MK8 . 81.5 mt-30 -74.43 -34.53 63.24 Favored 'General case' 0 N--CA 1.488 1.473 0 O-C-N 125.005 1.441 . . . . 0.0 111.404 -178.806 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.8 t70 -69.49 -44.72 70.55 Favored 'General case' 0 C--N 1.376 1.754 0 O-C-N 125.366 1.666 . . . . 0.0 109.922 179.435 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 77.9 p -61.28 -51.99 66.58 Favored 'General case' 0 C--N 1.377 1.803 0 O-C-N 125.637 1.836 . . . . 0.0 110.465 179.695 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.487 0 CA-C-N 115.484 -0.78 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.93 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . 0.441 ' O ' ' HB3' ' A' ' 4' ' ' LEU . 36.9 p-80 -109.78 -5.96 15.42 Favored 'General case' 0 C--N 1.379 1.856 0 O-C-N 125.31 1.631 . . . . 0.0 112.173 . . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' MK8 . . . . . 0.628 ' O ' ' HGA' ' A' ' 6' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.494 HD12 ' H ' ' A' ' 3' ' ' ILE . 0.5 OUTLIER -63.04 -46.19 96.86 Favored 'Isoleucine or valine' 0 C--N 1.374 1.66 0 CA-C-N 112.626 -2.079 . . . . 0.0 109.045 -178.134 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.441 ' HB3' ' O ' ' A' ' 1' ' ' HIS . 9.0 tt -53.18 -43.99 67.53 Favored 'General case' 0 C--N 1.376 1.751 0 O-C-N 125.461 1.725 . . . . 0.0 110.491 -179.601 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . 0.418 ' C ' ' H ' ' A' ' 7' ' ' LEU . 5.5 m-70 -73.19 -58.81 3.05 Favored 'General case' 0 C--N 1.372 1.581 0 O-C-N 125.563 1.79 . . . . 0.0 112.717 -179.837 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' MK8 . . . . . 0.628 ' HGA' ' O ' ' A' ' 2' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.418 ' H ' ' C ' ' A' ' 5' ' ' HIS . 10.8 tp -92.11 -40.88 10.8 Favored 'General case' 0 C--N 1.384 2.075 0 O-C-N 124.603 1.19 . . . . 0.0 110.325 178.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 4.0 mm? -77.0 -43.02 36.3 Favored 'General case' 0 C--N 1.382 1.995 0 O-C-N 125.24 1.587 . . . . 0.0 113.432 -178.393 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 30.5 mt-30 -73.14 -30.87 63.92 Favored 'General case' 0 C--N 1.378 1.834 0 O-C-N 125.936 2.023 . . . . 0.0 111.448 -178.791 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . 0.401 ' HB2' ' O ' ' A' ' 6' ' ' MK8 . 34.4 t70 -71.16 -51.24 26.02 Favored 'General case' 0 C--N 1.377 1.769 0 O-C-N 125.684 1.865 . . . . 0.0 109.605 179.187 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 73.1 m -56.68 -28.81 61.52 Favored 'General case' 0 C--N 1.376 1.728 0 O-C-N 125.437 1.711 . . . . 0.0 111.962 -179.89 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.319 -0.734 0 CA-C-N 116.533 -0.303 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.048 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . 0.524 ' O ' ' HG ' ' A' ' 4' ' ' LEU . 17.8 t60 -103.38 -27.89 12.16 Favored 'General case' 0 C--N 1.38 1.904 0 O-C-N 125.603 1.814 . . . . 0.0 111.446 . . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' MK8 . . . . . 0.523 ' HB1' ' HB2' ' A' ' 5' ' ' HIS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.672 ' HA ' ' HG ' ' A' ' 6' ' ' MK8 . 0.4 OUTLIER -48.27 -61.29 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.384 2.103 0 CA-C-N 113.812 -1.54 . . . . 0.0 112.931 -176.979 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.524 ' HG ' ' O ' ' A' ' 1' ' ' HIS . 4.5 pp -55.83 -32.61 63.74 Favored 'General case' 0 C--N 1.385 2.133 0 O-C-N 124.966 1.416 . . . . 0.0 110.592 -178.69 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . 0.523 ' HB2' ' HB1' ' A' ' 2' ' ' MK8 . 1.5 m-70 -71.96 -39.67 69.21 Favored 'General case' 0 C--N 1.373 1.609 0 O-C-N 125.851 1.97 . . . . 0.0 111.402 179.545 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' MK8 . . . . . 0.672 ' HG ' ' HA ' ' A' ' 3' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 8.4 tp -82.54 -41.27 19.85 Favored 'General case' 0 C--N 1.381 1.968 0 C-N-CA 124.792 1.237 . . . . 0.0 112.223 -177.646 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 13.1 mt -75.6 -36.04 60.39 Favored 'General case' 0 C--N 1.383 2.029 0 O-C-N 125.369 1.668 . . . . 0.0 111.567 -177.723 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.49 ' OE1' HB1B ' A' ' 6' ' ' MK8 . 83.8 mt-30 -74.18 -39.22 63.33 Favored 'General case' 0 C--N 1.368 1.382 0 O-C-N 125.734 1.896 . . . . 0.0 111.803 -178.789 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.8 t70 -70.02 -42.76 72.55 Favored 'General case' 0 C--N 1.384 2.078 0 O-C-N 125.084 1.49 . . . . 0.0 109.917 179.816 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 63.4 m -61.52 -33.21 73.43 Favored 'General case' 0 C--N 1.373 1.597 0 O-C-N 125.556 1.785 . . . . 0.0 111.092 179.475 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.423 0 CA-C-N 116.306 -0.406 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.251 1.135 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . 0.574 ' O ' ' HB3' ' A' ' 4' ' ' LEU . 35.6 p-80 -86.06 -2.36 58.24 Favored 'General case' 0 C--N 1.378 1.842 0 O-C-N 125.267 1.604 . . . . 0.0 111.507 . . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' MK8 . . . . . 0.675 ' HD ' ' N ' ' A' ' 3' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.806 ' HA ' ' HG ' ' A' ' 6' ' ' MK8 . 1.1 mp -49.9 -36.41 11.66 Favored 'Isoleucine or valine' 0 C--N 1.385 2.13 0 CA-C-N 113.508 -1.678 . . . . 0.0 110.542 -177.578 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.574 ' HB3' ' O ' ' A' ' 1' ' ' HIS . 9.3 tt -59.7 -48.14 82.87 Favored 'General case' 0 C--N 1.373 1.611 0 O-C-N 125.302 1.626 . . . . 0.0 109.736 178.86 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 m-70 -69.66 -43.05 73.35 Favored 'General case' 0 C--N 1.368 1.412 0 O-C-N 125.299 1.625 . . . . 0.0 112.546 -179.582 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' MK8 . . . . . 0.806 ' HG ' ' HA ' ' A' ' 3' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 11.4 tp -84.35 -40.63 17.66 Favored 'General case' 0 C--N 1.39 2.347 0 CA-C-N 114.506 -1.225 . . . . 0.0 112.069 -178.897 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 17.4 mt -77.1 -36.22 55.8 Favored 'General case' 0 C--N 1.379 1.886 0 O-C-N 125.05 1.469 . . . . 0.0 112.149 -178.351 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.497 ' OE1' HB1B ' A' ' 6' ' ' MK8 . 87.9 mt-30 -73.94 -38.83 64.12 Favored 'General case' 0 C--N 1.377 1.781 0 O-C-N 125.413 1.695 . . . . 0.0 110.738 -178.835 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -69.23 -47.11 65.66 Favored 'General case' 0 C--N 1.38 1.932 0 O-C-N 125.661 1.85 . . . . 0.0 110.267 179.848 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 75.8 m -62.58 -33.18 74.45 Favored 'General case' 0 C--N 1.374 1.665 0 O-C-N 125.118 1.512 . . . . 0.0 110.957 179.55 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.333 -0.129 0 CA-C-N 116.851 -0.159 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.933 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . 0.528 ' CE1' HD11 ' A' ' 4' ' ' LEU . 13.6 t60 -104.55 -27.23 12.0 Favored 'General case' 0 C--N 1.371 1.516 0 O-C-N 125.737 1.898 . . . . 0.0 111.367 . . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' MK8 . . . . . 0.614 HB1A ' HB2' ' A' ' 5' ' ' HIS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.653 HD13 ' H ' ' A' ' 3' ' ' ILE . 0.9 OUTLIER -53.54 -48.37 58.68 Favored 'Isoleucine or valine' 0 C--N 1.39 2.342 0 CA-C-N 113.484 -1.689 . . . . 0.0 109.904 -177.428 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.528 HD11 ' CE1' ' A' ' 1' ' ' HIS . 9.6 tt -52.79 -35.81 57.3 Favored 'General case' 0 C--N 1.37 1.497 0 C-N-CA 125.268 1.427 . . . . 0.0 110.421 178.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . 0.614 ' HB2' HB1A ' A' ' 2' ' ' MK8 . 2.3 m-70 -79.17 -41.58 28.12 Favored 'General case' 0 C--N 1.361 1.067 0 O-C-N 126.083 2.115 . . . . 0.0 112.379 -179.61 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' MK8 . . . . . 0.584 ' HG ' ' HA ' ' A' ' 3' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 9.9 tp -84.79 -38.24 19.82 Favored 'General case' 0 C--N 1.386 2.176 0 CA-C-N 114.318 -1.31 . . . . 0.0 111.586 -178.424 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.413 ' HG ' ' O ' ' A' ' 4' ' ' LEU . 16.3 mt -77.09 -41.71 41.13 Favored 'General case' 0 C--N 1.368 1.392 0 O-C-N 125.529 1.768 . . . . 0.0 112.891 -177.313 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 32.0 mt-30 -73.68 -34.0 64.69 Favored 'General case' 0 C--N 1.377 1.765 0 O-C-N 125.592 1.807 . . . . 0.0 111.221 -178.643 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -69.8 -44.64 69.63 Favored 'General case' 0 C--N 1.378 1.838 0 O-C-N 125.195 1.559 . . . . 0.0 110.379 179.764 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 65.2 m -60.16 -33.86 72.76 Favored 'General case' 0 C--N 1.372 1.557 0 O-C-N 125.529 1.768 . . . . 0.0 111.635 179.783 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.208 0 O-C-N 121.811 -0.556 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.245 0.829 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . 0.505 ' O ' ' HB3' ' A' ' 4' ' ' LEU . 15.0 t60 -87.58 -20.96 25.69 Favored 'General case' 0 C--N 1.38 1.932 0 O-C-N 125.315 1.634 . . . . 0.0 110.489 . . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' MK8 . . . . . 0.648 ' HD ' ' N ' ' A' ' 3' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.737 ' HA ' ' HDA' ' A' ' 6' ' ' MK8 . 0.0 OUTLIER -55.14 -35.16 34.49 Favored 'Isoleucine or valine' 0 C--N 1.377 1.767 0 CA-C-N 113.214 -1.812 . . . . 0.0 111.084 -177.496 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.505 ' HB3' ' O ' ' A' ' 1' ' ' HIS . 9.3 tt -60.86 -45.51 94.26 Favored 'General case' 0 C--N 1.375 1.693 0 O-C-N 125.547 1.779 . . . . 0.0 109.253 178.754 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . 0.424 ' HB2' HB1B ' A' ' 2' ' ' MK8 . 2.0 m-70 -66.24 -49.07 68.47 Favored 'General case' 0 C--N 1.37 1.486 0 O-C-N 126.0 2.062 . . . . 0.0 111.385 179.379 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' MK8 . . . . . 0.737 ' HDA' ' HA ' ' A' ' 3' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -84.43 -41.26 16.83 Favored 'General case' 0 C--N 1.382 1.987 0 CA-C-N 114.512 -1.222 . . . . 0.0 111.597 -178.387 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 12.1 mt -76.68 -37.06 56.83 Favored 'General case' 0 C--N 1.375 1.691 0 O-C-N 124.949 1.406 . . . . 0.0 112.346 -178.698 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.507 ' HB2' HB1A ' A' ' 6' ' ' MK8 . 14.4 mm100 -74.02 -33.74 63.89 Favored 'General case' 0 C--N 1.373 1.609 0 O-C-N 125.434 1.708 . . . . 0.0 110.697 -179.059 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . 0.44 ' HB2' ' O ' ' A' ' 6' ' ' MK8 . 9.8 t70 -69.31 -43.99 72.64 Favored 'General case' 0 C--N 1.382 1.996 0 O-C-N 125.51 1.756 . . . . 0.0 110.018 179.425 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 67.8 m -63.24 -28.1 69.8 Favored 'General case' 0 C--N 1.378 1.816 0 O-C-N 125.561 1.788 . . . . 0.0 111.296 -179.799 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 121.958 -0.464 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.252 1.188 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . 0.524 ' O ' ' HB3' ' A' ' 4' ' ' LEU . 18.4 t60 -81.02 -21.34 40.26 Favored 'General case' 0 C--N 1.382 2.007 0 O-C-N 125.255 1.597 . . . . 0.0 110.278 . . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' MK8 . . . . . 0.68 ' HD ' ' N ' ' A' ' 3' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.863 ' HA ' ' HDA' ' A' ' 6' ' ' MK8 . 1.4 mp -54.06 -37.46 34.81 Favored 'Isoleucine or valine' 0 C--N 1.379 1.859 0 CA-C-N 113.161 -1.836 . . . . 0.0 109.535 -177.654 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.524 ' HB3' ' O ' ' A' ' 1' ' ' HIS . 9.3 tt -59.51 -44.68 93.07 Favored 'General case' 0 C--N 1.376 1.739 0 O-C-N 125.516 1.76 . . . . 0.0 109.866 179.608 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 2.0 m-70 -68.31 -47.43 67.59 Favored 'General case' 0 C--N 1.368 1.404 0 O-C-N 125.761 1.913 . . . . 0.0 112.189 179.795 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' MK8 . . . . . 0.863 ' HDA' ' HA ' ' A' ' 3' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 10.1 tp -85.59 -41.53 15.17 Favored 'General case' 0 C--N 1.381 1.937 0 CA-C-N 114.285 -1.325 . . . . 0.0 111.601 -178.76 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 11.2 mt -77.06 -35.1 56.98 Favored 'General case' 0 C--N 1.382 2.015 0 O-C-N 125.161 1.538 . . . . 0.0 112.022 -178.314 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 85.4 mt-30 -75.03 -37.72 61.66 Favored 'General case' 0 C--N 1.377 1.773 0 O-C-N 124.915 1.384 . . . . 0.0 111.253 -179.057 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -69.63 -44.42 70.68 Favored 'General case' 0 C--N 1.381 1.963 0 O-C-N 125.412 1.695 . . . . 0.0 110.519 179.295 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 74.6 m -62.82 -26.99 69.01 Favored 'General case' 0 C--N 1.373 1.619 0 O-C-N 125.794 1.934 . . . . 0.0 110.777 179.537 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.322 -0.621 0 CA-C-N 116.5 -0.318 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.962 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . 0.555 ' CE1' HD13 ' A' ' 4' ' ' LEU . 9.8 t60 -97.75 -29.41 13.39 Favored 'General case' 0 C--N 1.386 2.179 0 O-C-N 125.267 1.604 . . . . 0.0 112.692 . . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' MK8 . . . . . 0.697 ' HD ' ' N ' ' A' ' 3' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.789 ' HA ' ' HDA' ' A' ' 6' ' ' MK8 . 1.1 mp -61.1 -42.94 95.17 Favored 'Isoleucine or valine' 0 C--N 1.39 2.332 0 CA-C-N 114.0 -1.455 . . . . 0.0 109.485 -177.137 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.555 HD13 ' CE1' ' A' ' 1' ' ' HIS . 9.3 tt -55.47 -36.63 66.81 Favored 'General case' 0 C--N 1.373 1.621 0 O-C-N 125.268 1.605 . . . . 0.0 110.587 179.951 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 2.7 m-70 -77.75 -52.13 9.42 Favored 'General case' 0 C--N 1.367 1.369 0 O-C-N 125.513 1.758 . . . . 0.0 112.095 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' MK8 . . . . . 0.789 ' HDA' ' HA ' ' A' ' 3' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 11.2 tp -89.97 -40.58 12.26 Favored 'General case' 0 C--N 1.393 2.479 0 C-N-CA 124.371 1.069 . . . . 0.0 111.661 -179.274 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.548 ' HG ' ' O ' ' A' ' 4' ' ' LEU . 12.1 mt -77.16 -37.44 53.8 Favored 'General case' 0 C--N 1.378 1.828 0 O-C-N 125.033 1.458 . . . . 0.0 111.813 -178.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.605 ' OE1' HB1B ' A' ' 6' ' ' MK8 . 86.0 mt-30 -73.85 -36.43 64.88 Favored 'General case' 0 C--N 1.378 1.83 0 O-C-N 125.62 1.825 . . . . 0.0 111.409 -179.113 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 10.6 t70 -69.48 -45.91 67.85 Favored 'General case' 0 C--N 1.382 1.992 0 O-C-N 125.136 1.522 . . . . 0.0 109.844 178.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 72.2 m -62.18 -28.19 69.49 Favored 'General case' 0 C--N 1.378 1.828 0 O-C-N 125.84 1.963 . . . . 0.0 111.907 -179.501 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.484 0 CA-C-N 116.63 -0.259 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.04 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' HIS . . . . . 0.401 ' O ' ' HB3' ' A' ' 4' ' ' LEU . 7.1 t-80 -101.31 -31.19 11.09 Favored 'General case' 0 C--N 1.379 1.866 0 O-C-N 125.502 1.751 . . . . 0.0 112.123 . . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 2' ' ' MK8 . . . . . 0.707 ' HDA' ' N ' ' A' ' 3' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.842 ' HA ' ' HD ' ' A' ' 6' ' ' MK8 . 1.0 OUTLIER -63.76 -43.72 98.06 Favored 'Isoleucine or valine' 0 C--N 1.381 1.95 0 CA-C-N 114.268 -1.333 . . . . 0.0 108.814 -176.233 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.514 ' O ' ' HG ' ' A' ' 8' ' ' LEU . 9.5 tt -54.0 -34.13 59.03 Favored 'General case' 0 C--N 1.373 1.623 0 O-C-N 125.033 1.458 . . . . 0.0 110.412 178.91 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 2.3 m-70 -81.04 -52.12 7.75 Favored 'General case' 0 C--N 1.37 1.468 0 O-C-N 125.736 1.898 . . . . 0.0 111.956 179.919 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' MK8 . . . . . 0.842 ' HD ' ' HA ' ' A' ' 3' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 9.9 tp -89.24 -40.68 12.68 Favored 'General case' 0 C--N 1.383 2.039 0 C-N-CA 124.436 1.095 . . . . 0.0 111.262 -179.194 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.514 ' HG ' ' O ' ' A' ' 4' ' ' LEU . 12.9 mt -77.57 -36.86 51.66 Favored 'General case' 0 C--N 1.382 2.006 0 O-C-N 125.2 1.562 . . . . 0.0 112.454 -178.822 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.607 ' HB2' HB1A ' A' ' 6' ' ' MK8 . 83.1 mt-30 -74.39 -33.12 62.95 Favored 'General case' 0 C--N 1.376 1.742 0 O-C-N 125.272 1.607 . . . . 0.0 111.686 -178.314 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ASP . . . . . 0.436 ' HB2' ' O ' ' A' ' 6' ' ' MK8 . 9.8 t70 -70.19 -47.64 60.68 Favored 'General case' 0 C--N 1.37 1.476 0 O-C-N 125.82 1.95 . . . . 0.0 110.773 179.925 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.49 ' HG ' ' N ' ' A' ' 12' ' ' NH2 . 79.4 p -57.8 -51.3 70.13 Favored 'General case' 0 C--N 1.38 1.917 0 O-C-N 125.554 1.784 . . . . 0.0 110.755 179.282 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' NH2 . . . . . 0.49 ' N ' ' HG ' ' A' ' 11' ' ' SER . . . . . . . . 0 C--N 1.327 -0.371 0 CA-C-N 115.929 -0.578 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.248 1.018 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' HIS . . . . . 0.526 ' O ' ' HB3' ' A' ' 4' ' ' LEU . 7.6 t-80 -85.92 -20.64 28.71 Favored 'General case' 0 C--N 1.383 2.065 0 O-C-N 124.938 1.399 . . . . 0.0 110.152 . . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 2' ' ' MK8 . . . . . 0.699 ' HDA' ' N ' ' A' ' 3' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.903 ' HA ' ' HD ' ' A' ' 6' ' ' MK8 . 1.6 mp -51.85 -35.7 18.35 Favored 'Isoleucine or valine' 0 C--N 1.382 2.01 0 CA-C-N 113.705 -1.589 . . . . 0.0 110.02 -176.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.526 ' HB3' ' O ' ' A' ' 1' ' ' HIS . 8.4 tt -62.11 -50.94 69.89 Favored 'General case' 0 C--N 1.373 1.629 0 O-C-N 125.653 1.846 . . . . 0.0 109.513 179.14 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 2.0 m-70 -62.83 -43.37 98.97 Favored 'General case' 0 C--N 1.372 1.571 0 O-C-N 125.575 1.797 . . . . 0.0 112.41 -179.703 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' MK8 . . . . . 0.903 ' HD ' ' HA ' ' A' ' 3' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.426 ' HB3' ' O ' ' A' ' 4' ' ' LEU . 12.2 tp -84.53 -41.04 16.9 Favored 'General case' 0 C--N 1.386 2.193 0 CA-C-N 114.52 -1.218 . . . . 0.0 111.895 -178.67 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 3.5 mm? -76.38 -36.36 58.17 Favored 'General case' 0 C--N 1.375 1.703 0 O-C-N 124.959 1.412 . . . . 0.0 112.402 -179.452 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.621 ' HB2' HB1A ' A' ' 6' ' ' MK8 . 14.9 mm-40 -74.35 -36.83 63.64 Favored 'General case' 0 C--N 1.375 1.676 0 O-C-N 125.117 1.51 . . . . 0.0 111.147 -179.643 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' ASP . . . . . 0.425 ' HB2' ' O ' ' A' ' 6' ' ' MK8 . 35.2 t70 -70.46 -47.79 58.92 Favored 'General case' 0 C--N 1.378 1.832 0 O-C-N 125.68 1.862 . . . . 0.0 110.454 179.678 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 72.2 m -60.58 -35.07 75.19 Favored 'General case' 0 C--N 1.378 1.821 0 O-C-N 125.639 1.837 . . . . 0.0 111.341 -179.145 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.334 -0.096 0 CA-C-N 116.738 -0.21 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.053 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' HIS . . . . . 0.476 ' O ' ' HB3' ' A' ' 4' ' ' LEU . 10.1 t-80 -90.28 -20.16 23.26 Favored 'General case' 0 C--N 1.381 1.953 0 O-C-N 125.166 1.541 . . . . 0.0 110.75 . . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 2' ' ' MK8 . . . . . 0.649 ' O ' ' HG ' ' A' ' 6' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.697 ' H ' HD13 ' A' ' 3' ' ' ILE . 0.0 OUTLIER -48.34 -35.09 5.55 Favored 'Isoleucine or valine' 0 C--N 1.381 1.947 0 CA-C-N 113.731 -1.577 . . . . 0.0 111.916 -178.827 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.504 ' O ' HD23 ' A' ' 8' ' ' LEU . 9.2 tt -61.14 -56.26 22.81 Favored 'General case' 0 C--N 1.374 1.65 0 O-C-N 125.31 1.631 . . . . 0.0 109.33 179.785 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 4.3 m-70 -62.31 -53.17 58.95 Favored 'General case' 0 C--N 1.381 1.947 0 O-C-N 125.584 1.802 . . . . 0.0 112.73 -179.799 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' MK8 . . . . . 0.649 ' HG ' ' O ' ' A' ' 2' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.411 ' HB3' ' O ' ' A' ' 4' ' ' LEU . 9.8 tp -87.16 -41.41 13.78 Favored 'General case' 0 C--N 1.387 2.233 0 C-N-CA 124.452 1.101 . . . . 0.0 111.162 -179.813 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.504 HD23 ' O ' ' A' ' 4' ' ' LEU . 4.0 mm? -76.99 -37.49 55.02 Favored 'General case' 0 C--N 1.375 1.688 0 O-C-N 124.78 1.3 . . . . 0.0 112.327 -178.949 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.641 ' HB2' HB1A ' A' ' 6' ' ' MK8 . 81.5 mt-30 -74.43 -34.53 63.24 Favored 'General case' 0 N--CA 1.488 1.473 0 O-C-N 125.005 1.441 . . . . 0.0 111.404 -178.806 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' ASP . . . . . 0.418 ' HB2' ' O ' ' A' ' 6' ' ' MK8 . 9.8 t70 -69.49 -44.72 70.55 Favored 'General case' 0 C--N 1.376 1.754 0 O-C-N 125.366 1.666 . . . . 0.0 109.922 179.435 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.486 ' HG ' ' N ' ' A' ' 12' ' ' NH2 . 77.9 p -61.28 -51.99 66.58 Favored 'General case' 0 C--N 1.377 1.803 0 O-C-N 125.637 1.836 . . . . 0.0 110.465 179.695 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' NH2 . . . . . 0.486 ' N ' ' HG ' ' A' ' 11' ' ' SER . . . . . . . . 0 C--N 1.325 -0.487 0 CA-C-N 115.484 -0.78 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.93 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' HIS . . . . . 0.444 ' O ' ' HB3' ' A' ' 4' ' ' LEU . 36.9 p-80 -109.78 -5.96 15.42 Favored 'General case' 0 C--N 1.379 1.856 0 O-C-N 125.31 1.631 . . . . 0.0 112.173 . . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 2' ' ' MK8 . . . . . 0.627 ' O ' ' HGA' ' A' ' 6' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.798 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.5 OUTLIER -63.04 -46.19 96.86 Favored 'Isoleucine or valine' 0 C--N 1.374 1.66 0 CA-C-N 112.626 -2.079 . . . . 0.0 109.045 -178.134 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.624 ' O ' HD23 ' A' ' 8' ' ' LEU . 9.0 tt -53.18 -43.99 67.53 Favored 'General case' 0 C--N 1.376 1.751 0 O-C-N 125.461 1.725 . . . . 0.0 110.491 -179.601 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 5.5 m-70 -73.19 -58.81 3.05 Favored 'General case' 0 C--N 1.372 1.581 0 O-C-N 125.563 1.79 . . . . 0.0 112.717 -179.837 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' MK8 . . . . . 0.627 ' HGA' ' O ' ' A' ' 2' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 10.8 tp -92.11 -40.88 10.8 Favored 'General case' 0 C--N 1.384 2.075 0 O-C-N 124.603 1.19 . . . . 0.0 110.325 178.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.624 HD23 ' O ' ' A' ' 4' ' ' LEU . 4.0 mm? -77.0 -43.02 36.3 Favored 'General case' 0 C--N 1.382 1.995 0 O-C-N 125.24 1.587 . . . . 0.0 113.432 -178.393 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.423 ' HB2' HB1A ' A' ' 6' ' ' MK8 . 30.5 mt-30 -73.14 -30.87 63.92 Favored 'General case' 0 C--N 1.378 1.834 0 O-C-N 125.936 2.023 . . . . 0.0 111.448 -178.791 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' ASP . . . . . 0.422 ' HB2' ' O ' ' A' ' 6' ' ' MK8 . 34.4 t70 -71.16 -51.24 26.02 Favored 'General case' 0 C--N 1.377 1.769 0 O-C-N 125.684 1.865 . . . . 0.0 109.605 179.187 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 73.1 m -56.68 -28.81 61.52 Favored 'General case' 0 C--N 1.376 1.728 0 O-C-N 125.437 1.711 . . . . 0.0 111.962 -179.89 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.319 -0.734 0 CA-C-N 116.533 -0.303 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.048 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' HIS . . . . . 0.58 ' CE1' HD21 ' A' ' 4' ' ' LEU . 17.8 t60 -103.38 -27.89 12.16 Favored 'General case' 0 C--N 1.38 1.904 0 O-C-N 125.603 1.814 . . . . 0.0 111.446 . . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 2' ' ' MK8 . . . . . 0.438 HB1A ' HB2' ' A' ' 5' ' ' HIS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.658 ' HA ' ' HG ' ' A' ' 6' ' ' MK8 . 0.4 OUTLIER -48.27 -61.29 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.384 2.103 0 CA-C-N 113.812 -1.54 . . . . 0.0 112.931 -176.979 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.58 HD21 ' CE1' ' A' ' 1' ' ' HIS . 4.5 pp -55.83 -32.61 63.74 Favored 'General case' 0 C--N 1.385 2.133 0 O-C-N 124.966 1.416 . . . . 0.0 110.592 -178.69 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 5' ' ' HIS . . . . . 0.502 ' N ' HD12 ' A' ' 4' ' ' LEU . 1.5 m-70 -71.96 -39.67 69.21 Favored 'General case' 0 C--N 1.373 1.609 0 O-C-N 125.851 1.97 . . . . 0.0 111.402 179.545 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' MK8 . . . . . 0.658 ' HG ' ' HA ' ' A' ' 3' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 8.4 tp -82.54 -41.27 19.85 Favored 'General case' 0 C--N 1.381 1.968 0 C-N-CA 124.792 1.237 . . . . 0.0 112.223 -177.646 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 13.1 mt -75.6 -36.04 60.39 Favored 'General case' 0 C--N 1.383 2.029 0 O-C-N 125.369 1.668 . . . . 0.0 111.567 -177.723 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.453 ' HB2' HB1A ' A' ' 6' ' ' MK8 . 83.8 mt-30 -74.18 -39.22 63.33 Favored 'General case' 0 C--N 1.368 1.382 0 O-C-N 125.734 1.896 . . . . 0.0 111.803 -178.789 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.8 t70 -70.02 -42.76 72.55 Favored 'General case' 0 C--N 1.384 2.078 0 O-C-N 125.084 1.49 . . . . 0.0 109.917 179.816 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 63.4 m -61.52 -33.21 73.43 Favored 'General case' 0 C--N 1.373 1.597 0 O-C-N 125.556 1.785 . . . . 0.0 111.092 179.475 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.423 0 CA-C-N 116.306 -0.406 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.251 1.135 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' HIS . . . . . 0.583 ' O ' ' HB3' ' A' ' 4' ' ' LEU . 35.6 p-80 -86.06 -2.36 58.24 Favored 'General case' 0 C--N 1.378 1.842 0 O-C-N 125.267 1.604 . . . . 0.0 111.507 . . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 2' ' ' MK8 . . . . . 0.671 ' HDA' ' N ' ' A' ' 3' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.807 ' H ' HD12 ' A' ' 3' ' ' ILE . 1.1 mp -49.9 -36.41 11.66 Favored 'Isoleucine or valine' 0 C--N 1.385 2.13 0 CA-C-N 113.508 -1.678 . . . . 0.0 110.542 -177.578 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.583 ' HB3' ' O ' ' A' ' 1' ' ' HIS . 9.3 tt -59.7 -48.14 82.87 Favored 'General case' 0 C--N 1.373 1.611 0 O-C-N 125.302 1.626 . . . . 0.0 109.736 178.86 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 m-70 -69.66 -43.05 73.35 Favored 'General case' 0 C--N 1.368 1.412 0 O-C-N 125.299 1.625 . . . . 0.0 112.546 -179.582 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' MK8 . . . . . 0.798 ' HG ' ' HA ' ' A' ' 3' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 11.4 tp -84.35 -40.63 17.66 Favored 'General case' 0 C--N 1.39 2.347 0 CA-C-N 114.506 -1.225 . . . . 0.0 112.069 -178.897 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 17.4 mt -77.1 -36.22 55.8 Favored 'General case' 0 C--N 1.379 1.886 0 O-C-N 125.05 1.469 . . . . 0.0 112.149 -178.351 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.482 ' HB2' HB1A ' A' ' 6' ' ' MK8 . 87.9 mt-30 -73.94 -38.83 64.12 Favored 'General case' 0 C--N 1.377 1.781 0 O-C-N 125.413 1.695 . . . . 0.0 110.738 -178.835 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -69.23 -47.11 65.66 Favored 'General case' 0 C--N 1.38 1.932 0 O-C-N 125.661 1.85 . . . . 0.0 110.267 179.848 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 75.8 m -62.58 -33.18 74.45 Favored 'General case' 0 C--N 1.374 1.665 0 O-C-N 125.118 1.512 . . . . 0.0 110.957 179.55 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.333 -0.129 0 CA-C-N 116.851 -0.159 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.933 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 10.0 t-80 -104.55 -27.23 12.0 Favored 'General case' 0 C--N 1.371 1.516 0 O-C-N 125.737 1.898 . . . . 0.0 111.367 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' MK8 . . . . . 0.518 ' HD ' ' C ' ' A' ' 2' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.791 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.9 OUTLIER -53.54 -48.37 58.68 Favored 'Isoleucine or valine' 0 C--N 1.39 2.342 0 CA-C-N 113.484 -1.689 . . . . 0.0 109.904 -177.428 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 9.6 tt -52.79 -35.81 57.3 Favored 'General case' 0 C--N 1.37 1.497 0 C-N-CA 125.268 1.427 . . . . 0.0 110.421 178.982 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 2.3 m-70 -79.17 -41.58 28.12 Favored 'General case' 0 C--N 1.361 1.067 0 O-C-N 126.083 2.115 . . . . 0.0 112.379 -179.61 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' MK8 . . . . . 0.547 ' HG ' ' HA ' ' A' ' 3' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 9.9 tp -84.79 -38.24 19.82 Favored 'General case' 0 C--N 1.386 2.176 0 CA-C-N 114.318 -1.31 . . . . 0.0 111.586 -178.424 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 16.3 mt -77.09 -41.71 41.13 Favored 'General case' 0 C--N 1.368 1.392 0 O-C-N 125.529 1.768 . . . . 0.0 112.891 -177.313 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 32.0 mt-30 -73.68 -34.0 64.69 Favored 'General case' 0 C--N 1.377 1.765 0 O-C-N 125.592 1.807 . . . . 0.0 111.221 -178.643 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -69.8 -44.64 69.63 Favored 'General case' 0 C--N 1.378 1.838 0 O-C-N 125.195 1.559 . . . . 0.0 110.379 179.764 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 65.2 m -60.16 -33.86 72.76 Favored 'General case' 0 C--N 1.372 1.557 0 O-C-N 125.529 1.768 . . . . 0.0 111.635 179.783 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.208 0 O-C-N 121.811 -0.556 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.245 0.829 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' HIS . . . . . 0.511 ' O ' ' HB3' ' A' ' 4' ' ' LEU . 15.0 t60 -87.58 -20.96 25.69 Favored 'General case' 0 C--N 1.38 1.932 0 O-C-N 125.315 1.634 . . . . 0.0 110.489 . . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 2' ' ' MK8 . . . . . 0.653 ' HDA' ' N ' ' A' ' 3' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.759 ' HA ' ' HD ' ' A' ' 6' ' ' MK8 . 0.0 OUTLIER -55.14 -35.16 34.49 Favored 'Isoleucine or valine' 0 C--N 1.377 1.767 0 CA-C-N 113.214 -1.812 . . . . 0.0 111.084 -177.496 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.511 ' HB3' ' O ' ' A' ' 1' ' ' HIS . 9.3 tt -60.86 -45.51 94.26 Favored 'General case' 0 C--N 1.375 1.693 0 O-C-N 125.547 1.779 . . . . 0.0 109.253 178.754 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 2.0 m-70 -66.24 -49.07 68.47 Favored 'General case' 0 C--N 1.37 1.486 0 O-C-N 126.0 2.062 . . . . 0.0 111.385 179.379 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' MK8 . . . . . 0.759 ' HD ' ' HA ' ' A' ' 3' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -84.43 -41.26 16.83 Favored 'General case' 0 C--N 1.382 1.987 0 CA-C-N 114.512 -1.222 . . . . 0.0 111.597 -178.387 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 12.1 mt -76.68 -37.06 56.83 Favored 'General case' 0 C--N 1.375 1.691 0 O-C-N 124.949 1.406 . . . . 0.0 112.346 -178.698 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.531 ' HB2' HB1A ' A' ' 6' ' ' MK8 . 14.4 mm100 -74.02 -33.74 63.89 Favored 'General case' 0 C--N 1.373 1.609 0 O-C-N 125.434 1.708 . . . . 0.0 110.697 -179.059 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' ASP . . . . . 0.47 ' HB2' ' O ' ' A' ' 6' ' ' MK8 . 9.8 t70 -69.31 -43.99 72.64 Favored 'General case' 0 C--N 1.382 1.996 0 O-C-N 125.51 1.756 . . . . 0.0 110.018 179.425 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 67.8 m -63.24 -28.1 69.8 Favored 'General case' 0 C--N 1.378 1.816 0 O-C-N 125.561 1.788 . . . . 0.0 111.296 -179.799 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 121.958 -0.464 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.252 1.188 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' HIS . . . . . 0.533 ' O ' ' HB3' ' A' ' 4' ' ' LEU . 18.4 t60 -81.02 -21.34 40.26 Favored 'General case' 0 C--N 1.382 2.007 0 O-C-N 125.255 1.597 . . . . 0.0 110.278 . . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 2' ' ' MK8 . . . . . 0.678 ' HDA' ' N ' ' A' ' 3' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.884 ' HA ' ' HD ' ' A' ' 6' ' ' MK8 . 1.4 mp -54.06 -37.46 34.81 Favored 'Isoleucine or valine' 0 C--N 1.379 1.859 0 CA-C-N 113.161 -1.836 . . . . 0.0 109.535 -177.654 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.533 ' HB3' ' O ' ' A' ' 1' ' ' HIS . 9.3 tt -59.51 -44.68 93.07 Favored 'General case' 0 C--N 1.376 1.739 0 O-C-N 125.516 1.76 . . . . 0.0 109.866 179.608 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 2.0 m-70 -68.31 -47.43 67.59 Favored 'General case' 0 C--N 1.368 1.404 0 O-C-N 125.761 1.913 . . . . 0.0 112.189 179.795 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' MK8 . . . . . 0.884 ' HD ' ' HA ' ' A' ' 3' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 10.1 tp -85.59 -41.53 15.17 Favored 'General case' 0 C--N 1.381 1.937 0 CA-C-N 114.285 -1.325 . . . . 0.0 111.601 -178.76 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 11.2 mt -77.06 -35.1 56.98 Favored 'General case' 0 C--N 1.382 2.015 0 O-C-N 125.161 1.538 . . . . 0.0 112.022 -178.314 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.49 ' HB2' HB1A ' A' ' 6' ' ' MK8 . 85.4 mt-30 -75.03 -37.72 61.66 Favored 'General case' 0 C--N 1.377 1.773 0 O-C-N 124.915 1.384 . . . . 0.0 111.253 -179.057 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -69.63 -44.42 70.68 Favored 'General case' 0 C--N 1.381 1.963 0 O-C-N 125.412 1.695 . . . . 0.0 110.519 179.295 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 74.6 m -62.82 -26.99 69.01 Favored 'General case' 0 C--N 1.373 1.619 0 O-C-N 125.794 1.934 . . . . 0.0 110.777 179.537 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.322 -0.621 0 CA-C-N 116.5 -0.318 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.962 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 3.9 t-80 -97.75 -29.41 13.39 Favored 'General case' 0 C--N 1.386 2.179 0 O-C-N 125.267 1.604 . . . . 0.0 112.692 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' MK8 . . . . . 0.701 ' HDA' ' N ' ' A' ' 3' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.814 ' HA ' ' HD ' ' A' ' 6' ' ' MK8 . 1.1 mp -61.1 -42.94 95.17 Favored 'Isoleucine or valine' 0 C--N 1.39 2.332 0 CA-C-N 114.0 -1.455 . . . . 0.0 109.485 -177.137 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.522 ' O ' ' HG ' ' A' ' 8' ' ' LEU . 9.3 tt -55.47 -36.63 66.81 Favored 'General case' 0 C--N 1.373 1.621 0 O-C-N 125.268 1.605 . . . . 0.0 110.587 179.951 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 2.7 m-70 -77.75 -52.13 9.42 Favored 'General case' 0 C--N 1.367 1.369 0 O-C-N 125.513 1.758 . . . . 0.0 112.095 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' MK8 . . . . . 0.814 ' HD ' ' HA ' ' A' ' 3' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 11.2 tp -89.97 -40.58 12.26 Favored 'General case' 0 C--N 1.393 2.479 0 C-N-CA 124.371 1.069 . . . . 0.0 111.661 -179.274 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.522 ' HG ' ' O ' ' A' ' 4' ' ' LEU . 12.1 mt -77.16 -37.44 53.8 Favored 'General case' 0 C--N 1.378 1.828 0 O-C-N 125.033 1.458 . . . . 0.0 111.813 -178.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.648 ' HB2' HB1A ' A' ' 6' ' ' MK8 . 86.0 mt-30 -73.85 -36.43 64.88 Favored 'General case' 0 C--N 1.378 1.83 0 O-C-N 125.62 1.825 . . . . 0.0 111.409 -179.113 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' ASP . . . . . 0.402 ' HB2' ' O ' ' A' ' 6' ' ' MK8 . 10.6 t70 -69.48 -45.91 67.85 Favored 'General case' 0 C--N 1.382 1.992 0 O-C-N 125.136 1.522 . . . . 0.0 109.844 178.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 72.2 m -62.18 -28.19 69.49 Favored 'General case' 0 C--N 1.378 1.828 0 O-C-N 125.84 1.963 . . . . 0.0 111.907 -179.501 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.484 0 CA-C-N 116.63 -0.259 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.04 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . 0.582 ' CE1' HD13 ' A' ' 4' ' ' LEU . 12.0 t60 -101.31 -31.19 11.09 Favored 'General case' 0 C--N 1.379 1.866 0 O-C-N 125.502 1.751 . . . . 0.0 112.123 . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' MK8 . . . . . 0.707 ' HDA' ' N ' ' A' ' 3' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.842 ' HA ' ' HD ' ' A' ' 6' ' ' MK8 . 1.0 OUTLIER -63.76 -43.72 98.06 Favored 'Isoleucine or valine' 0 C--N 1.381 1.95 0 CA-C-N 114.268 -1.333 . . . . 0.0 108.814 -176.233 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.582 HD13 ' CE1' ' A' ' 1' ' ' HIS . 9.5 tt -54.0 -34.13 59.03 Favored 'General case' 0 C--N 1.373 1.623 0 O-C-N 125.033 1.458 . . . . 0.0 110.412 178.91 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 2.3 m-70 -81.04 -52.12 7.75 Favored 'General case' 0 C--N 1.37 1.468 0 O-C-N 125.736 1.898 . . . . 0.0 111.956 179.919 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' MK8 . . . . . 0.842 ' HD ' ' HA ' ' A' ' 3' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 9.9 tp -89.24 -40.68 12.68 Favored 'General case' 0 C--N 1.383 2.039 0 C-N-CA 124.436 1.095 . . . . 0.0 111.262 -179.194 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.514 ' HG ' ' O ' ' A' ' 4' ' ' LEU . 12.9 mt -77.57 -36.86 51.66 Favored 'General case' 0 C--N 1.382 2.006 0 O-C-N 125.2 1.562 . . . . 0.0 112.454 -178.822 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.607 ' HB2' HB1A ' A' ' 6' ' ' MK8 . 83.1 mt-30 -74.39 -33.12 62.95 Favored 'General case' 0 C--N 1.376 1.742 0 O-C-N 125.272 1.607 . . . . 0.0 111.686 -178.314 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . 0.436 ' HB2' ' O ' ' A' ' 6' ' ' MK8 . 9.8 t70 -70.19 -47.64 60.68 Favored 'General case' 0 C--N 1.37 1.476 0 O-C-N 125.82 1.95 . . . . 0.0 110.773 179.925 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.49 ' HG ' ' N ' ' A' ' 12' ' ' NH2 . 79.4 p -57.8 -51.3 70.13 Favored 'General case' 0 C--N 1.38 1.917 0 O-C-N 125.554 1.784 . . . . 0.0 110.755 179.282 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' NH2 . . . . . 0.49 ' N ' ' HG ' ' A' ' 11' ' ' SER . . . . . . . . 0 C--N 1.327 -0.371 0 CA-C-N 115.929 -0.578 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.248 1.018 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . 0.526 ' O ' ' HB3' ' A' ' 4' ' ' LEU . 18.8 t60 -85.92 -20.64 28.71 Favored 'General case' 0 C--N 1.383 2.065 0 O-C-N 124.938 1.399 . . . . 0.0 110.152 . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' MK8 . . . . . 0.699 ' HDA' ' N ' ' A' ' 3' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.903 ' HA ' ' HD ' ' A' ' 6' ' ' MK8 . 1.6 mp -51.85 -35.7 18.35 Favored 'Isoleucine or valine' 0 C--N 1.382 2.01 0 CA-C-N 113.705 -1.589 . . . . 0.0 110.02 -176.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.526 ' HB3' ' O ' ' A' ' 1' ' ' HIS . 8.4 tt -62.11 -50.94 69.89 Favored 'General case' 0 C--N 1.373 1.629 0 O-C-N 125.653 1.846 . . . . 0.0 109.513 179.14 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 2.0 m-70 -62.83 -43.37 98.97 Favored 'General case' 0 C--N 1.372 1.571 0 O-C-N 125.575 1.797 . . . . 0.0 112.41 -179.703 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' MK8 . . . . . 0.903 ' HD ' ' HA ' ' A' ' 3' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.426 ' HB3' ' O ' ' A' ' 4' ' ' LEU . 12.2 tp -84.53 -41.04 16.9 Favored 'General case' 0 C--N 1.386 2.193 0 CA-C-N 114.52 -1.218 . . . . 0.0 111.895 -178.67 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 3.5 mm? -76.38 -36.36 58.17 Favored 'General case' 0 C--N 1.375 1.703 0 O-C-N 124.959 1.412 . . . . 0.0 112.402 -179.452 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.621 ' HB2' HB1A ' A' ' 6' ' ' MK8 . 14.9 mm-40 -74.35 -36.83 63.64 Favored 'General case' 0 C--N 1.375 1.676 0 O-C-N 125.117 1.51 . . . . 0.0 111.147 -179.643 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . 0.425 ' HB2' ' O ' ' A' ' 6' ' ' MK8 . 35.2 t70 -70.46 -47.79 58.92 Favored 'General case' 0 C--N 1.378 1.832 0 O-C-N 125.68 1.862 . . . . 0.0 110.454 179.678 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 72.2 m -60.58 -35.07 75.19 Favored 'General case' 0 C--N 1.378 1.821 0 O-C-N 125.639 1.837 . . . . 0.0 111.341 -179.145 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.334 -0.096 0 CA-C-N 116.738 -0.21 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.053 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . 0.546 ' CE1' HD13 ' A' ' 4' ' ' LEU . 19.5 t60 -90.28 -20.16 23.26 Favored 'General case' 0 C--N 1.381 1.953 0 O-C-N 125.166 1.541 . . . . 0.0 110.75 . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' MK8 . . . . . 0.649 ' O ' ' HG ' ' A' ' 6' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.697 ' H ' HD13 ' A' ' 3' ' ' ILE . 0.0 OUTLIER -48.34 -35.09 5.55 Favored 'Isoleucine or valine' 0 C--N 1.381 1.947 0 CA-C-N 113.731 -1.577 . . . . 0.0 111.916 -178.827 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.546 HD13 ' CE1' ' A' ' 1' ' ' HIS . 9.2 tt -61.14 -56.26 22.81 Favored 'General case' 0 C--N 1.374 1.65 0 O-C-N 125.31 1.631 . . . . 0.0 109.33 179.785 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 4.3 m-70 -62.31 -53.17 58.95 Favored 'General case' 0 C--N 1.381 1.947 0 O-C-N 125.584 1.802 . . . . 0.0 112.73 -179.799 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' MK8 . . . . . 0.649 ' HG ' ' O ' ' A' ' 2' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.411 ' HB3' ' O ' ' A' ' 4' ' ' LEU . 9.8 tp -87.16 -41.41 13.78 Favored 'General case' 0 C--N 1.387 2.233 0 C-N-CA 124.452 1.101 . . . . 0.0 111.162 -179.813 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.504 HD23 ' O ' ' A' ' 4' ' ' LEU . 4.0 mm? -76.99 -37.49 55.02 Favored 'General case' 0 C--N 1.375 1.688 0 O-C-N 124.78 1.3 . . . . 0.0 112.327 -178.949 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.641 ' HB2' HB1A ' A' ' 6' ' ' MK8 . 81.5 mt-30 -74.43 -34.53 63.24 Favored 'General case' 0 N--CA 1.488 1.473 0 O-C-N 125.005 1.441 . . . . 0.0 111.404 -178.806 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . 0.418 ' HB2' ' O ' ' A' ' 6' ' ' MK8 . 9.8 t70 -69.49 -44.72 70.55 Favored 'General case' 0 C--N 1.376 1.754 0 O-C-N 125.366 1.666 . . . . 0.0 109.922 179.435 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.486 ' HG ' ' N ' ' A' ' 12' ' ' NH2 . 77.9 p -61.28 -51.99 66.58 Favored 'General case' 0 C--N 1.377 1.803 0 O-C-N 125.637 1.836 . . . . 0.0 110.465 179.695 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' NH2 . . . . . 0.486 ' N ' ' HG ' ' A' ' 11' ' ' SER . . . . . . . . 0 C--N 1.325 -0.487 0 CA-C-N 115.484 -0.78 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.93 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . 0.444 ' O ' ' HB3' ' A' ' 4' ' ' LEU . 36.9 p-80 -109.78 -5.96 15.42 Favored 'General case' 0 C--N 1.379 1.856 0 O-C-N 125.31 1.631 . . . . 0.0 112.173 . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' MK8 . . . . . 0.627 ' O ' ' HGA' ' A' ' 6' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.798 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.5 OUTLIER -63.04 -46.19 96.86 Favored 'Isoleucine or valine' 0 C--N 1.374 1.66 0 CA-C-N 112.626 -2.079 . . . . 0.0 109.045 -178.134 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.624 ' O ' HD23 ' A' ' 8' ' ' LEU . 9.0 tt -53.18 -43.99 67.53 Favored 'General case' 0 C--N 1.376 1.751 0 O-C-N 125.461 1.725 . . . . 0.0 110.491 -179.601 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 5.5 m-70 -73.19 -58.81 3.05 Favored 'General case' 0 C--N 1.372 1.581 0 O-C-N 125.563 1.79 . . . . 0.0 112.717 -179.837 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' MK8 . . . . . 0.627 ' HGA' ' O ' ' A' ' 2' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 10.8 tp -92.11 -40.88 10.8 Favored 'General case' 0 C--N 1.384 2.075 0 O-C-N 124.603 1.19 . . . . 0.0 110.325 178.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.624 HD23 ' O ' ' A' ' 4' ' ' LEU . 4.0 mm? -77.0 -43.02 36.3 Favored 'General case' 0 C--N 1.382 1.995 0 O-C-N 125.24 1.587 . . . . 0.0 113.432 -178.393 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.423 ' HB2' HB1A ' A' ' 6' ' ' MK8 . 30.5 mt-30 -73.14 -30.87 63.92 Favored 'General case' 0 C--N 1.378 1.834 0 O-C-N 125.936 2.023 . . . . 0.0 111.448 -178.791 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . 0.422 ' HB2' ' O ' ' A' ' 6' ' ' MK8 . 34.4 t70 -71.16 -51.24 26.02 Favored 'General case' 0 C--N 1.377 1.769 0 O-C-N 125.684 1.865 . . . . 0.0 109.605 179.187 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 73.1 m -56.68 -28.81 61.52 Favored 'General case' 0 C--N 1.376 1.728 0 O-C-N 125.437 1.711 . . . . 0.0 111.962 -179.89 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.319 -0.734 0 CA-C-N 116.533 -0.303 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.048 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . 0.58 ' CE1' HD21 ' A' ' 4' ' ' LEU . 17.8 t60 -103.38 -27.89 12.16 Favored 'General case' 0 C--N 1.38 1.904 0 O-C-N 125.603 1.814 . . . . 0.0 111.446 . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' MK8 . . . . . 0.438 HB1A ' HB2' ' A' ' 5' ' ' HIS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.658 ' HA ' ' HG ' ' A' ' 6' ' ' MK8 . 0.4 OUTLIER -48.27 -61.29 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.384 2.103 0 CA-C-N 113.812 -1.54 . . . . 0.0 112.931 -176.979 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.58 HD21 ' CE1' ' A' ' 1' ' ' HIS . 4.5 pp -55.83 -32.61 63.74 Favored 'General case' 0 C--N 1.385 2.133 0 O-C-N 124.966 1.416 . . . . 0.0 110.592 -178.69 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . 0.502 ' N ' HD12 ' A' ' 4' ' ' LEU . 1.5 m-70 -71.96 -39.67 69.21 Favored 'General case' 0 C--N 1.373 1.609 0 O-C-N 125.851 1.97 . . . . 0.0 111.402 179.545 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' MK8 . . . . . 0.658 ' HG ' ' HA ' ' A' ' 3' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 8.4 tp -82.54 -41.27 19.85 Favored 'General case' 0 C--N 1.381 1.968 0 C-N-CA 124.792 1.237 . . . . 0.0 112.223 -177.646 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 13.1 mt -75.6 -36.04 60.39 Favored 'General case' 0 C--N 1.383 2.029 0 O-C-N 125.369 1.668 . . . . 0.0 111.567 -177.723 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.453 ' HB2' HB1A ' A' ' 6' ' ' MK8 . 83.8 mt-30 -74.18 -39.22 63.33 Favored 'General case' 0 C--N 1.368 1.382 0 O-C-N 125.734 1.896 . . . . 0.0 111.803 -178.789 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.8 t70 -70.02 -42.76 72.55 Favored 'General case' 0 C--N 1.384 2.078 0 O-C-N 125.084 1.49 . . . . 0.0 109.917 179.816 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 63.4 m -61.52 -33.21 73.43 Favored 'General case' 0 C--N 1.373 1.597 0 O-C-N 125.556 1.785 . . . . 0.0 111.092 179.475 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.423 0 CA-C-N 116.306 -0.406 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.251 1.135 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . 0.583 ' O ' ' HB3' ' A' ' 4' ' ' LEU . 35.6 p-80 -86.06 -2.36 58.24 Favored 'General case' 0 C--N 1.378 1.842 0 O-C-N 125.267 1.604 . . . . 0.0 111.507 . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' MK8 . . . . . 0.671 ' HDA' ' N ' ' A' ' 3' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.807 ' H ' HD12 ' A' ' 3' ' ' ILE . 1.1 mp -49.9 -36.41 11.66 Favored 'Isoleucine or valine' 0 C--N 1.385 2.13 0 CA-C-N 113.508 -1.678 . . . . 0.0 110.542 -177.578 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.583 ' HB3' ' O ' ' A' ' 1' ' ' HIS . 9.3 tt -59.7 -48.14 82.87 Favored 'General case' 0 C--N 1.373 1.611 0 O-C-N 125.302 1.626 . . . . 0.0 109.736 178.86 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 m-70 -69.66 -43.05 73.35 Favored 'General case' 0 C--N 1.368 1.412 0 O-C-N 125.299 1.625 . . . . 0.0 112.546 -179.582 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' MK8 . . . . . 0.798 ' HG ' ' HA ' ' A' ' 3' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 11.4 tp -84.35 -40.63 17.66 Favored 'General case' 0 C--N 1.39 2.347 0 CA-C-N 114.506 -1.225 . . . . 0.0 112.069 -178.897 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 17.4 mt -77.1 -36.22 55.8 Favored 'General case' 0 C--N 1.379 1.886 0 O-C-N 125.05 1.469 . . . . 0.0 112.149 -178.351 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.482 ' HB2' HB1A ' A' ' 6' ' ' MK8 . 87.9 mt-30 -73.94 -38.83 64.12 Favored 'General case' 0 C--N 1.377 1.781 0 O-C-N 125.413 1.695 . . . . 0.0 110.738 -178.835 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -69.23 -47.11 65.66 Favored 'General case' 0 C--N 1.38 1.932 0 O-C-N 125.661 1.85 . . . . 0.0 110.267 179.848 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 75.8 m -62.58 -33.18 74.45 Favored 'General case' 0 C--N 1.374 1.665 0 O-C-N 125.118 1.512 . . . . 0.0 110.957 179.55 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.333 -0.129 0 CA-C-N 116.851 -0.159 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.933 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . 0.58 ' CE1' HD13 ' A' ' 4' ' ' LEU . 13.6 t60 -104.55 -27.23 12.0 Favored 'General case' 0 C--N 1.371 1.516 0 O-C-N 125.737 1.898 . . . . 0.0 111.367 . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' MK8 . . . . . 0.518 ' HD ' ' C ' ' A' ' 2' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.791 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.9 OUTLIER -53.54 -48.37 58.68 Favored 'Isoleucine or valine' 0 C--N 1.39 2.342 0 CA-C-N 113.484 -1.689 . . . . 0.0 109.904 -177.428 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.58 HD13 ' CE1' ' A' ' 1' ' ' HIS . 9.6 tt -52.79 -35.81 57.3 Favored 'General case' 0 C--N 1.37 1.497 0 C-N-CA 125.268 1.427 . . . . 0.0 110.421 178.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 2.3 m-70 -79.17 -41.58 28.12 Favored 'General case' 0 C--N 1.361 1.067 0 O-C-N 126.083 2.115 . . . . 0.0 112.379 -179.61 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' MK8 . . . . . 0.547 ' HG ' ' HA ' ' A' ' 3' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 9.9 tp -84.79 -38.24 19.82 Favored 'General case' 0 C--N 1.386 2.176 0 CA-C-N 114.318 -1.31 . . . . 0.0 111.586 -178.424 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 16.3 mt -77.09 -41.71 41.13 Favored 'General case' 0 C--N 1.368 1.392 0 O-C-N 125.529 1.768 . . . . 0.0 112.891 -177.313 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 32.0 mt-30 -73.68 -34.0 64.69 Favored 'General case' 0 C--N 1.377 1.765 0 O-C-N 125.592 1.807 . . . . 0.0 111.221 -178.643 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -69.8 -44.64 69.63 Favored 'General case' 0 C--N 1.378 1.838 0 O-C-N 125.195 1.559 . . . . 0.0 110.379 179.764 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 65.2 m -60.16 -33.86 72.76 Favored 'General case' 0 C--N 1.372 1.557 0 O-C-N 125.529 1.768 . . . . 0.0 111.635 179.783 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.208 0 O-C-N 121.811 -0.556 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.245 0.829 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . 0.511 ' O ' ' HB3' ' A' ' 4' ' ' LEU . 15.0 t60 -87.58 -20.96 25.69 Favored 'General case' 0 C--N 1.38 1.932 0 O-C-N 125.315 1.634 . . . . 0.0 110.489 . . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' MK8 . . . . . 0.653 ' HDA' ' N ' ' A' ' 3' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.759 ' HA ' ' HD ' ' A' ' 6' ' ' MK8 . 0.0 OUTLIER -55.14 -35.16 34.49 Favored 'Isoleucine or valine' 0 C--N 1.377 1.767 0 CA-C-N 113.214 -1.812 . . . . 0.0 111.084 -177.496 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.511 ' HB3' ' O ' ' A' ' 1' ' ' HIS . 9.3 tt -60.86 -45.51 94.26 Favored 'General case' 0 C--N 1.375 1.693 0 O-C-N 125.547 1.779 . . . . 0.0 109.253 178.754 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 2.0 m-70 -66.24 -49.07 68.47 Favored 'General case' 0 C--N 1.37 1.486 0 O-C-N 126.0 2.062 . . . . 0.0 111.385 179.379 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' MK8 . . . . . 0.759 ' HD ' ' HA ' ' A' ' 3' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -84.43 -41.26 16.83 Favored 'General case' 0 C--N 1.382 1.987 0 CA-C-N 114.512 -1.222 . . . . 0.0 111.597 -178.387 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 12.1 mt -76.68 -37.06 56.83 Favored 'General case' 0 C--N 1.375 1.691 0 O-C-N 124.949 1.406 . . . . 0.0 112.346 -178.698 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.531 ' HB2' HB1A ' A' ' 6' ' ' MK8 . 14.4 mm100 -74.02 -33.74 63.89 Favored 'General case' 0 C--N 1.373 1.609 0 O-C-N 125.434 1.708 . . . . 0.0 110.697 -179.059 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . 0.47 ' HB2' ' O ' ' A' ' 6' ' ' MK8 . 9.8 t70 -69.31 -43.99 72.64 Favored 'General case' 0 C--N 1.382 1.996 0 O-C-N 125.51 1.756 . . . . 0.0 110.018 179.425 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 67.8 m -63.24 -28.1 69.8 Favored 'General case' 0 C--N 1.378 1.816 0 O-C-N 125.561 1.788 . . . . 0.0 111.296 -179.799 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 121.958 -0.464 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.252 1.188 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . 0.533 ' O ' ' HB3' ' A' ' 4' ' ' LEU . 18.4 t60 -81.02 -21.34 40.26 Favored 'General case' 0 C--N 1.382 2.007 0 O-C-N 125.255 1.597 . . . . 0.0 110.278 . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' MK8 . . . . . 0.678 ' HDA' ' N ' ' A' ' 3' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.884 ' HA ' ' HD ' ' A' ' 6' ' ' MK8 . 1.4 mp -54.06 -37.46 34.81 Favored 'Isoleucine or valine' 0 C--N 1.379 1.859 0 CA-C-N 113.161 -1.836 . . . . 0.0 109.535 -177.654 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.533 ' HB3' ' O ' ' A' ' 1' ' ' HIS . 9.3 tt -59.51 -44.68 93.07 Favored 'General case' 0 C--N 1.376 1.739 0 O-C-N 125.516 1.76 . . . . 0.0 109.866 179.608 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 2.0 m-70 -68.31 -47.43 67.59 Favored 'General case' 0 C--N 1.368 1.404 0 O-C-N 125.761 1.913 . . . . 0.0 112.189 179.795 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' MK8 . . . . . 0.884 ' HD ' ' HA ' ' A' ' 3' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 10.1 tp -85.59 -41.53 15.17 Favored 'General case' 0 C--N 1.381 1.937 0 CA-C-N 114.285 -1.325 . . . . 0.0 111.601 -178.76 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 11.2 mt -77.06 -35.1 56.98 Favored 'General case' 0 C--N 1.382 2.015 0 O-C-N 125.161 1.538 . . . . 0.0 112.022 -178.314 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.49 ' HB2' HB1A ' A' ' 6' ' ' MK8 . 85.4 mt-30 -75.03 -37.72 61.66 Favored 'General case' 0 C--N 1.377 1.773 0 O-C-N 124.915 1.384 . . . . 0.0 111.253 -179.057 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -69.63 -44.42 70.68 Favored 'General case' 0 C--N 1.381 1.963 0 O-C-N 125.412 1.695 . . . . 0.0 110.519 179.295 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 74.6 m -62.82 -26.99 69.01 Favored 'General case' 0 C--N 1.373 1.619 0 O-C-N 125.794 1.934 . . . . 0.0 110.777 179.537 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.322 -0.621 0 CA-C-N 116.5 -0.318 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.962 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . 0.563 ' CE1' HD13 ' A' ' 4' ' ' LEU . 9.8 t60 -97.75 -29.41 13.39 Favored 'General case' 0 C--N 1.386 2.179 0 O-C-N 125.267 1.604 . . . . 0.0 112.692 . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' MK8 . . . . . 0.701 ' HDA' ' N ' ' A' ' 3' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.814 ' HA ' ' HD ' ' A' ' 6' ' ' MK8 . 1.1 mp -61.1 -42.94 95.17 Favored 'Isoleucine or valine' 0 C--N 1.39 2.332 0 CA-C-N 114.0 -1.455 . . . . 0.0 109.485 -177.137 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.563 HD13 ' CE1' ' A' ' 1' ' ' HIS . 9.3 tt -55.47 -36.63 66.81 Favored 'General case' 0 C--N 1.373 1.621 0 O-C-N 125.268 1.605 . . . . 0.0 110.587 179.951 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 2.7 m-70 -77.75 -52.13 9.42 Favored 'General case' 0 C--N 1.367 1.369 0 O-C-N 125.513 1.758 . . . . 0.0 112.095 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' MK8 . . . . . 0.814 ' HD ' ' HA ' ' A' ' 3' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 11.2 tp -89.97 -40.58 12.26 Favored 'General case' 0 C--N 1.393 2.479 0 C-N-CA 124.371 1.069 . . . . 0.0 111.661 -179.274 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.522 ' HG ' ' O ' ' A' ' 4' ' ' LEU . 12.1 mt -77.16 -37.44 53.8 Favored 'General case' 0 C--N 1.378 1.828 0 O-C-N 125.033 1.458 . . . . 0.0 111.813 -178.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.648 ' HB2' HB1A ' A' ' 6' ' ' MK8 . 86.0 mt-30 -73.85 -36.43 64.88 Favored 'General case' 0 C--N 1.378 1.83 0 O-C-N 125.62 1.825 . . . . 0.0 111.409 -179.113 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . 0.402 ' HB2' ' O ' ' A' ' 6' ' ' MK8 . 10.6 t70 -69.48 -45.91 67.85 Favored 'General case' 0 C--N 1.382 1.992 0 O-C-N 125.136 1.522 . . . . 0.0 109.844 178.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 72.2 m -62.18 -28.19 69.49 Favored 'General case' 0 C--N 1.378 1.828 0 O-C-N 125.84 1.963 . . . . 0.0 111.907 -179.501 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.484 0 CA-C-N 116.63 -0.259 . . . . 0.0 . . . . . . . . . . 0 0 . 1 stop_ save_