data_2lda_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 2lda _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 ' 4' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.486 1.346 0 CA-C-O 119.088 -0.482 . . . . 0.0 110.831 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 25.0 m80 -52.12 -31.1 29.38 Favored 'General case' 0 C--N 1.391 2.394 0 O-C-N 124.724 1.265 . . . . 0.0 111.069 179.241 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 8.3 mm-40 . . . . . 0 C--N 1.378 1.835 0 O-C-N 125.414 1.696 . . . . 0.0 114.867 -178.598 . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.489 1.52 0 N-CA-C 113.443 0.905 . . . . 0.0 113.443 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 13.7 mm-40 -80.96 -39.15 26.49 Favored 'General case' 0 C--N 1.386 2.16 0 O-C-N 124.844 1.34 . . . . 0.0 113.032 -177.741 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 37.5 t70 -68.38 -42.61 78.87 Favored 'General case' 0 C--N 1.382 2.021 0 O-C-N 125.025 1.453 . . . . 0.0 110.531 -179.806 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 7.2 m . . . . . 0 C--N 1.377 1.78 0 O-C-N 125.207 1.567 . . . . 0.0 111.001 -179.76 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 11.4 tp . . . . . 0 N--CA 1.49 1.542 0 CA-C-O 118.513 -0.756 . . . . 0.0 112.323 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 11.8 t-80 -62.27 -41.93 98.9 Favored 'General case' 0 C--N 1.385 2.12 0 O-C-N 125.181 1.551 . . . . 0.0 108.714 178.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 12.2 mm-40 . . . . . 0 C--N 1.375 1.706 0 O-C-N 125.356 1.66 . . . . 0.0 113.076 179.118 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 11.7 tp . . . . . 0 N--CA 1.488 1.458 0 CA-C-O 118.885 -0.578 . . . . 0.0 112.18 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 14.3 mt-30 -81.61 -52.78 6.84 Favored 'General case' 0 C--N 1.385 2.151 0 O-C-N 124.939 1.4 . . . . 0.0 114.233 -178.22 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 37.7 t70 -67.51 -24.85 65.61 Favored 'General case' 0 C--N 1.387 2.225 0 O-C-N 124.641 1.213 . . . . 0.0 113.285 -177.628 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 21.4 m . . . . . 0 C--N 1.383 2.033 0 O-C-N 124.55 1.156 . . . . 0.0 113.085 -178.6 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 11.1 tp . . . . . 0 N--CA 1.488 1.431 0 CA-C-O 119.152 -0.451 . . . . 0.0 112.054 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 49.9 t-80 -63.73 -42.78 97.83 Favored 'General case' 0 C--N 1.378 1.805 0 O-C-N 125.302 1.626 . . . . 0.0 111.202 -179.304 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 1.3 mt-30 . . . . . 0 C--N 1.381 1.966 0 O-C-N 125.184 1.553 . . . . 0.0 113.484 -178.821 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 12.3 tp . . . . . 0 N--CA 1.49 1.532 0 N-CA-C 112.717 0.636 . . . . 0.0 112.717 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 14.8 mm100 -81.44 -42.31 20.55 Favored 'General case' 0 C--N 1.383 2.054 0 O-C-N 124.891 1.369 . . . . 0.0 113.528 -178.078 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 38.8 t70 -68.22 -3.92 12.3 Favored 'General case' 0 C--N 1.383 2.04 0 O-C-N 124.962 1.414 . . . . 0.0 111.873 -178.374 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 5.8 t . . . . . 0 C--N 1.38 1.91 0 O-C-N 125.156 1.535 . . . . 0.0 111.028 179.42 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 12.0 tp . . . . . 0 N--CA 1.49 1.538 0 CA-C-O 118.811 -0.614 . . . . 0.0 111.975 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 51.0 t60 -59.25 -40.59 86.46 Favored 'General case' 0 C--N 1.384 2.107 0 O-C-N 125.146 1.529 . . . . 0.0 109.377 179.017 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 51.4 mt-30 . . . . . 0 C--N 1.378 1.814 0 O-C-N 125.367 1.667 . . . . 0.0 112.586 179.228 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 10.1 tp . . . . . 0 N--CA 1.489 1.523 0 N-CA-C 113.051 0.76 . . . . 0.0 113.051 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 11.9 mm-40 -81.31 -48.8 11.52 Favored 'General case' 0 C--N 1.385 2.12 0 O-C-N 124.885 1.366 . . . . 0.0 114.292 -177.625 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 36.5 t70 -67.7 -8.38 34.68 Favored 'General case' 0 C--N 1.383 2.052 0 O-C-N 124.732 1.27 . . . . 0.0 113.983 -177.402 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 12.9 p . . . . . 0 C--N 1.392 2.438 0 O-C-N 124.521 1.138 . . . . 0.0 111.833 -179.826 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 10.5 tp . . . . . 0 N--CA 1.489 1.482 0 CA-C-O 118.646 -0.693 . . . . 0.0 112.618 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 4.7 m80 -65.65 -43.78 88.36 Favored 'General case' 0 C--N 1.384 2.066 0 O-C-N 125.364 1.665 . . . . 0.0 109.035 178.18 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 10.1 mm100 . . . . . 0 C--N 1.374 1.657 0 O-C-N 125.386 1.679 . . . . 0.0 113.152 179.776 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 10.2 tp . . . . . 0 N--CA 1.494 1.746 0 N-CA-C 113.58 0.956 . . . . 0.0 113.58 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 87.9 mt-30 -81.48 -37.45 27.92 Favored 'General case' 0 C--N 1.385 2.148 0 O-C-N 124.787 1.305 . . . . 0.0 113.728 -177.386 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.0 t0 -68.1 -29.29 68.19 Favored 'General case' 0 C--N 1.383 2.053 0 O-C-N 125.051 1.469 . . . . 0.0 110.396 -179.721 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 89.5 p . . . . . 0 C--N 1.379 1.856 0 O-C-N 125.374 1.671 . . . . 0.0 110.473 179.233 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 13.1 tp . . . . . 0 N--CA 1.487 1.414 0 CA-C-O 118.574 -0.727 . . . . 0.0 112.581 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 30.2 t-80 -69.58 -43.01 73.71 Favored 'General case' 0 C--N 1.381 1.938 0 O-C-N 125.444 1.715 . . . . 0.0 108.892 179.109 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 9.1 mm-40 . . . . . 0 C--N 1.375 1.707 0 O-C-N 125.29 1.619 . . . . 0.0 112.95 179.587 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 11.1 tp . . . . . 0 N--CA 1.489 1.508 0 N-CA-C 114.207 1.188 . . . . 0.0 114.207 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 79.4 mt-30 -81.76 -36.38 28.57 Favored 'General case' 0 C--N 1.388 2.25 0 N-CA-C 114.646 1.35 . . . . 0.0 114.646 -177.616 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.3 t70 -68.09 -28.86 67.72 Favored 'General case' 0 C--N 1.384 2.091 0 O-C-N 124.895 1.372 . . . . 0.0 111.35 -178.896 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 4.5 m . . . . . 0 C--N 1.378 1.821 0 O-C-N 125.167 1.542 . . . . 0.0 108.768 179.509 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 14.0 tp . . . . . 0 N--CA 1.483 1.212 0 CA-C-O 118.4 -0.809 . . . . 0.0 112.879 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 46.4 t-80 -69.32 -46.56 66.82 Favored 'General case' 0 C--N 1.384 2.082 0 O-C-N 125.239 1.587 . . . . 0.0 109.323 179.344 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 55.7 mt-30 . . . . . 0 C--N 1.381 1.957 0 O-C-N 125.12 1.513 . . . . 0.0 111.883 178.85 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 13.1 tp . . . . . 0 N--CA 1.486 1.33 0 CA-C-O 119.035 -0.507 . . . . 0.0 112.103 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 12.5 mm-40 -81.76 -55.99 4.27 Favored 'General case' 0 C--N 1.381 1.975 0 O-C-N 125.107 1.505 . . . . 0.0 114.991 -177.74 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 33.2 t70 -67.04 -1.12 3.77 Favored 'General case' 0 C--N 1.389 2.31 0 O-C-N 124.737 1.273 . . . . 0.0 114.267 -176.428 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 43.4 m . . . . . 0 C--N 1.4 2.774 0 O-C-N 123.982 0.801 . . . . 0.0 112.299 179.471 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 11.3 tp . . . . . 0 N--CA 1.489 1.516 0 CA-C-O 118.686 -0.673 . . . . 0.0 112.059 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 19.5 t-80 -58.36 -38.58 77.54 Favored 'General case' 0 C--N 1.384 2.088 0 O-C-N 125.051 1.469 . . . . 0.0 109.622 179.142 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 36.7 mt-30 . . . . . 0 C--N 1.377 1.767 0 O-C-N 125.392 1.682 . . . . 0.0 113.231 179.495 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 12.1 tp . . . . . 0 N--CA 1.491 1.591 0 CA-C-O 118.75 -0.643 . . . . 0.0 112.684 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 29.6 mt-30 -81.17 -48.57 11.93 Favored 'General case' 0 C--N 1.385 2.137 0 O-C-N 124.902 1.376 . . . . 0.0 114.054 -178.052 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 36.9 t70 -67.63 -4.12 10.98 Favored 'General case' 0 C--N 1.384 2.105 0 O-C-N 124.83 1.331 . . . . 0.0 113.599 -177.591 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 7.8 p . . . . . 0 C--N 1.391 2.373 0 O-C-N 124.499 1.125 . . . . 0.0 111.162 179.809 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 12.3 tp . . . . . 0 N--CA 1.484 1.237 0 CA-C-O 118.375 -0.822 . . . . 0.0 112.997 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 32.2 t-80 -78.78 -45.72 20.38 Favored 'General case' 0 C--N 1.384 2.08 0 O-C-N 125.188 1.555 . . . . 0.0 109.208 179.172 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 52.4 mt-30 . . . . . 0 C--N 1.379 1.852 0 O-C-N 125.205 1.566 . . . . 0.0 111.565 178.741 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.486 1.349 0 N-CA-C 113.97 1.1 . . . . 0.0 113.97 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 12.7 mm-40 -81.31 -39.86 24.53 Favored 'General case' 0 C--N 1.386 2.168 0 O-C-N 124.897 1.373 . . . . 0.0 113.959 -177.341 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.1 t0 -68.42 -38.44 81.23 Favored 'General case' 0 C--N 1.383 2.05 0 O-C-N 125.042 1.464 . . . . 0.0 110.977 -179.552 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 7.5 m . . . . . 0 C--N 1.377 1.797 0 O-C-N 125.229 1.581 . . . . 0.0 111.79 -179.362 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.486 1.37 0 CA-C-O 118.981 -0.533 . . . . 0.0 112.312 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 52.1 t-80 -66.55 -44.16 83.12 Favored 'General case' 0 C--N 1.384 2.075 0 O-C-N 124.954 1.409 . . . . 0.0 110.994 -179.531 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 11.9 mm-40 . . . . . 0 C--N 1.381 1.973 0 O-C-N 125.078 1.486 . . . . 0.0 111.534 179.79 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.48 1.07 0 CA-C-O 119.603 -0.237 . . . . 0.0 111.407 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 11.8 mm-40 -81.83 -56.05 4.23 Favored 'General case' 0 C--N 1.381 1.96 0 O-C-N 125.104 1.502 . . . . 0.0 114.324 -177.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 14.9 t70 -67.06 -1.93 4.83 Favored 'General case' 0 C--N 1.387 2.229 0 N-CA-C 114.505 1.298 . . . . 0.0 114.505 -176.621 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 73.5 m . . . . . 0 C--N 1.401 2.831 0 CA-C-O 118.039 -0.981 . . . . 0.0 110.506 178.582 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.245 0.844 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 53.9 t60 -76.52 -29.98 56.99 Favored 'General case' 0 C--N 1.38 1.915 0 O-C-N 125.238 1.586 . . . . 0.0 111.073 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 68.3 mttm -70.7 -50.74 33.17 Favored 'General case' 0 C--N 1.384 2.103 0 O-C-N 125.026 1.454 . . . . 0.0 113.383 -179.021 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' MK8 . . . . . 0.602 ' O ' ' HD ' ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -66.04 -52.44 49.11 Favored 'General case' 0 C--N 1.395 2.582 0 CA-C-N 114.602 -1.181 . . . . 0.0 110.831 -179.777 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 25.0 m80 -52.12 -31.1 29.38 Favored 'General case' 0 C--N 1.391 2.394 0 O-C-N 124.724 1.265 . . . . 0.0 111.069 179.241 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 8.3 mm-40 -70.11 -61.97 1.57 Allowed 'General case' 0 C--N 1.378 1.835 0 O-C-N 125.414 1.696 . . . . 0.0 114.867 -178.598 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' MK8 . . . . . 0.602 ' HD ' ' O ' ' A' ' 3' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -64.07 -41.71 97.25 Favored 'General case' 0 C--N 1.383 2.06 0 C-N-CA 124.661 1.184 . . . . 0.0 113.443 -177.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 13.7 mm-40 -80.96 -39.15 26.49 Favored 'General case' 0 C--N 1.386 2.16 0 O-C-N 124.844 1.34 . . . . 0.0 113.032 -177.741 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . 0.59 ' HB3' ' HB1' ' A' ' 7' ' ' MK8 . 37.5 t70 -68.38 -42.61 78.87 Favored 'General case' 0 C--N 1.382 2.021 0 O-C-N 125.025 1.453 . . . . 0.0 110.531 -179.806 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 7.2 m -82.93 9.99 8.83 Favored 'General case' 0 C--N 1.377 1.78 0 O-C-N 125.207 1.567 . . . . 0.0 111.001 -179.76 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.339 0.114 0 O-C-N 121.997 -0.439 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.246 0.913 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 45.3 t60 -76.64 -26.56 55.02 Favored 'General case' 0 C--N 1.379 1.867 0 O-C-N 125.364 1.665 . . . . 0.0 110.895 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 68.3 mttm -71.0 -46.31 62.47 Favored 'General case' 0 C--N 1.384 2.101 0 O-C-N 124.901 1.375 . . . . 0.0 113.822 -179.369 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' MK8 . . . . . 0.435 ' O ' ' HB2' ' A' ' 6' ' ' GLN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.417 ' HA ' ' HG ' ' A' ' 7' ' ' MK8 . 11.4 tp -53.24 -29.92 35.29 Favored 'General case' 0 C--N 1.395 2.559 0 CA-C-N 114.357 -1.292 . . . . 0.0 112.323 -177.416 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 11.8 t-80 -62.27 -41.93 98.9 Favored 'General case' 0 C--N 1.385 2.12 0 O-C-N 125.181 1.551 . . . . 0.0 108.714 178.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . 0.435 ' HB2' ' O ' ' A' ' 3' ' ' MK8 . 12.2 mm-40 -65.82 -54.5 25.99 Favored 'General case' 0 C--N 1.375 1.706 0 O-C-N 125.356 1.66 . . . . 0.0 113.076 179.118 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' MK8 . . . . . 0.417 ' HG ' ' HA ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 11.7 tp -63.91 -30.83 71.88 Favored 'General case' 0 C--N 1.386 2.16 0 CA-C-N 114.185 -1.37 . . . . 0.0 112.18 -178.837 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 14.3 mt-30 -81.61 -52.78 6.84 Favored 'General case' 0 C--N 1.385 2.151 0 O-C-N 124.939 1.4 . . . . 0.0 114.233 -178.22 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 37.7 t70 -67.51 -24.85 65.61 Favored 'General case' 0 C--N 1.387 2.225 0 O-C-N 124.641 1.213 . . . . 0.0 113.285 -177.628 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 21.4 m -83.22 34.72 0.47 Allowed 'General case' 0 C--N 1.383 2.033 0 O-C-N 124.55 1.156 . . . . 0.0 113.085 -178.6 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.333 -0.138 0 O-C-N 119.466 -2.021 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.246 0.87 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 24.9 t-80 -76.88 -30.0 56.04 Favored 'General case' 0 C--N 1.378 1.839 0 O-C-N 125.286 1.616 . . . . 0.0 111.469 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 61.9 mttp -70.83 -39.65 72.88 Favored 'General case' 0 C--N 1.385 2.127 0 O-C-N 125.065 1.478 . . . . 0.0 112.089 -179.781 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' MK8 . . . . . 0.64 ' HD ' ' N ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.64 ' N ' ' HD ' ' A' ' 3' ' ' MK8 . 11.1 tp -56.36 -34.38 66.57 Favored 'General case' 0 C--N 1.388 2.251 0 CA-C-N 114.064 -1.425 . . . . 0.0 112.054 -178.315 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 49.9 t-80 -63.73 -42.78 97.83 Favored 'General case' 0 C--N 1.378 1.805 0 O-C-N 125.302 1.626 . . . . 0.0 111.202 -179.304 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 1.3 mt-30 -67.04 -46.26 74.95 Favored 'General case' 0 C--N 1.381 1.966 0 O-C-N 125.184 1.553 . . . . 0.0 113.484 -178.821 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' MK8 . . . . . 0.517 ' HDA' ' O ' ' A' ' 3' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 12.3 tp -64.33 -40.76 96.53 Favored 'General case' 0 C--N 1.387 2.201 0 CA-C-N 114.952 -1.022 . . . . 0.0 112.717 -178.041 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 14.8 mm100 -81.44 -42.31 20.55 Favored 'General case' 0 C--N 1.383 2.054 0 O-C-N 124.891 1.369 . . . . 0.0 113.528 -178.078 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . 0.45 ' HB3' ' HB1' ' A' ' 7' ' ' MK8 . 38.8 t70 -68.22 -3.92 12.3 Favored 'General case' 0 C--N 1.383 2.04 0 O-C-N 124.962 1.414 . . . . 0.0 111.873 -178.374 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 5.8 t -82.76 -47.07 12.35 Favored 'General case' 0 C--N 1.38 1.91 0 O-C-N 125.156 1.535 . . . . 0.0 111.028 179.42 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.162 0 O-C-N 122.057 -0.402 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.932 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 28.3 t-80 -76.37 -25.2 54.38 Favored 'General case' 0 C--N 1.38 1.928 0 O-C-N 125.242 1.589 . . . . 0.0 110.989 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 96.1 mttt -70.88 -47.85 56.98 Favored 'General case' 0 C--N 1.384 2.094 0 O-C-N 124.908 1.38 . . . . 0.0 113.703 -179.393 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' MK8 . . . . . 0.425 ' O ' ' HB2' ' A' ' 6' ' ' GLN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 12.0 tp -51.62 -35.58 42.37 Favored 'General case' 0 C--N 1.396 2.599 0 CA-C-N 114.279 -1.328 . . . . 0.0 111.975 -177.553 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 51.0 t60 -59.25 -40.59 86.46 Favored 'General case' 0 C--N 1.384 2.107 0 O-C-N 125.146 1.529 . . . . 0.0 109.377 179.017 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . 0.425 ' HB2' ' O ' ' A' ' 3' ' ' MK8 . 51.4 mt-30 -66.65 -54.1 26.83 Favored 'General case' 0 C--N 1.378 1.814 0 O-C-N 125.367 1.667 . . . . 0.0 112.586 179.228 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 10.1 tp -63.85 -35.05 79.36 Favored 'General case' 0 C--N 1.387 2.219 0 CA-C-N 114.292 -1.322 . . . . 0.0 113.051 -177.606 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 11.9 mm-40 -81.31 -48.8 11.52 Favored 'General case' 0 C--N 1.385 2.12 0 O-C-N 124.885 1.366 . . . . 0.0 114.292 -177.625 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 36.5 t70 -67.7 -8.38 34.68 Favored 'General case' 0 C--N 1.383 2.052 0 O-C-N 124.732 1.27 . . . . 0.0 113.983 -177.402 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 12.9 p -82.38 -93.25 0.06 Allowed 'General case' 0 C--N 1.392 2.438 0 O-C-N 124.521 1.138 . . . . 0.0 111.833 -179.826 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.35 0.621 0 CA-C-N 120.695 1.589 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.962 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 28.1 m-70 -76.95 -32.2 57.14 Favored 'General case' 0 C--N 1.377 1.781 0 O-C-N 125.391 1.682 . . . . 0.0 111.975 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.566 ' O ' ' HB2' ' A' ' 5' ' ' HIS . 68.2 mttm -71.25 -43.8 66.54 Favored 'General case' 0 C--N 1.384 2.102 0 O-C-N 124.813 1.32 . . . . 0.0 114.032 -179.237 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' MK8 . . . . . 0.452 ' O ' ' HB2' ' A' ' 6' ' ' GLN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 10.5 tp -48.36 -30.48 4.99 Favored 'General case' 0 C--N 1.396 2.592 0 CA-C-N 114.459 -1.246 . . . . 0.0 112.618 -177.268 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . 0.566 ' HB2' ' O ' ' A' ' 2' ' ' LYS . 4.7 m80 -65.65 -43.78 88.36 Favored 'General case' 0 C--N 1.384 2.066 0 O-C-N 125.364 1.665 . . . . 0.0 109.035 178.18 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . 0.452 ' HB2' ' O ' ' A' ' 3' ' ' MK8 . 10.1 mm100 -61.35 -60.03 4.35 Favored 'General case' 0 C--N 1.374 1.657 0 O-C-N 125.386 1.679 . . . . 0.0 113.152 179.776 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 10.2 tp -63.67 -38.22 90.29 Favored 'General case' 0 C--N 1.386 2.166 0 C-N-CA 124.574 1.15 . . . . 0.0 113.58 -177.271 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 87.9 mt-30 -81.48 -37.45 27.92 Favored 'General case' 0 C--N 1.385 2.148 0 O-C-N 124.787 1.305 . . . . 0.0 113.728 -177.386 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.0 t0 -68.1 -29.29 68.19 Favored 'General case' 0 C--N 1.383 2.053 0 O-C-N 125.051 1.469 . . . . 0.0 110.396 -179.721 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 89.5 p -83.07 -14.84 52.96 Favored 'General case' 0 C--N 1.379 1.856 0 O-C-N 125.374 1.671 . . . . 0.0 110.473 179.233 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.333 -0.112 0 CA-C-N 116.75 -0.205 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.246 0.91 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 23.3 t-80 -76.66 -35.68 57.82 Favored 'General case' 0 C--N 1.381 1.965 0 O-C-N 125.343 1.652 . . . . 0.0 111.788 . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 20.2 pttp -70.88 -32.92 70.05 Favored 'General case' 0 C--N 1.391 2.391 0 N-CA-C 114.779 1.4 . . . . 0.0 114.779 -178.237 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.603 ' HA ' ' HG ' ' A' ' 7' ' ' MK8 . 13.1 tp -50.19 -25.66 3.83 Favored 'General case' 0 C--N 1.395 2.544 0 CA-C-N 114.345 -1.298 . . . . 0.0 112.581 -176.859 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 30.2 t-80 -69.58 -43.01 73.71 Favored 'General case' 0 C--N 1.381 1.938 0 O-C-N 125.444 1.715 . . . . 0.0 108.892 179.109 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 9.1 mm-40 -65.78 -44.34 86.05 Favored 'General case' 0 C--N 1.375 1.707 0 O-C-N 125.29 1.619 . . . . 0.0 112.95 179.587 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' MK8 . . . . . 0.603 ' HG ' ' HA ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 11.1 tp -63.33 -39.17 93.82 Favored 'General case' 0 C--N 1.382 2.009 0 CA-C-N 113.903 -1.499 . . . . 0.0 114.207 -176.824 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 79.4 mt-30 -81.76 -36.38 28.57 Favored 'General case' 0 C--N 1.388 2.25 0 N-CA-C 114.646 1.35 . . . . 0.0 114.646 -177.616 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.3 t70 -68.09 -28.86 67.72 Favored 'General case' 0 C--N 1.384 2.091 0 O-C-N 124.895 1.372 . . . . 0.0 111.35 -178.896 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 4.5 m -82.77 -163.12 0.67 Allowed 'General case' 0 C--N 1.378 1.821 0 O-C-N 125.167 1.542 . . . . 0.0 108.768 179.509 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.339 0.129 0 CA-C-N 119.575 1.08 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.936 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 40.6 m-70 -76.93 -29.92 55.87 Favored 'General case' 0 C--N 1.379 1.852 0 O-C-N 125.319 1.637 . . . . 0.0 112.238 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 68.5 mttm -70.91 -41.56 71.09 Favored 'General case' 0 C--N 1.384 2.067 0 O-C-N 124.954 1.409 . . . . 0.0 112.844 -179.539 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' MK8 . . . . . 0.476 ' HD ' ' C ' ' A' ' 3' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.631 ' HA ' ' HG ' ' A' ' 7' ' ' MK8 . 14.0 tp -47.65 -26.13 1.41 Allowed 'General case' 0 C--N 1.394 2.51 0 C-N-CA 125.061 1.344 . . . . 0.0 112.879 -177.283 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 46.4 t-80 -69.32 -46.56 66.82 Favored 'General case' 0 C--N 1.384 2.082 0 O-C-N 125.239 1.587 . . . . 0.0 109.323 179.344 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 55.7 mt-30 -62.56 -41.41 98.9 Favored 'General case' 0 C--N 1.381 1.957 0 O-C-N 125.12 1.513 . . . . 0.0 111.883 178.85 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' MK8 . . . . . 0.631 ' HG ' ' HA ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 13.1 tp -63.61 -34.1 77.09 Favored 'General case' 0 C--N 1.384 2.079 0 CA-C-N 113.842 -1.526 . . . . 0.0 112.103 -178.33 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 12.5 mm-40 -81.76 -55.99 4.27 Favored 'General case' 0 C--N 1.381 1.975 0 O-C-N 125.107 1.505 . . . . 0.0 114.991 -177.74 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 33.2 t70 -67.04 -1.12 3.77 Favored 'General case' 0 C--N 1.389 2.31 0 O-C-N 124.737 1.273 . . . . 0.0 114.267 -176.428 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 43.4 m -82.81 -89.33 0.09 Allowed 'General case' 0 C--N 1.4 2.774 0 O-C-N 123.982 0.801 . . . . 0.0 112.299 179.471 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.354 0.789 0 CA-C-N 120.607 1.549 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.246 0.896 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 21.7 t-80 -76.61 -26.31 54.83 Favored 'General case' 0 C--N 1.38 1.904 0 O-C-N 125.264 1.602 . . . . 0.0 111.124 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 66.9 mttm -71.06 -46.62 61.63 Favored 'General case' 0 C--N 1.384 2.107 0 O-C-N 124.823 1.327 . . . . 0.0 113.719 -179.347 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 11.3 tp -54.66 -37.66 65.98 Favored 'General case' 0 C--N 1.395 2.564 0 CA-C-N 114.374 -1.285 . . . . 0.0 112.059 -177.349 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 19.5 t-80 -58.36 -38.58 77.54 Favored 'General case' 0 C--N 1.384 2.088 0 O-C-N 125.051 1.469 . . . . 0.0 109.622 179.142 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 36.7 mt-30 -69.08 -50.53 47.45 Favored 'General case' 0 C--N 1.377 1.767 0 O-C-N 125.392 1.682 . . . . 0.0 113.231 179.495 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 12.1 tp -64.16 -34.53 78.28 Favored 'General case' 0 C--N 1.388 2.261 0 CA-C-N 114.59 -1.186 . . . . 0.0 112.684 -178.28 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 29.6 mt-30 -81.17 -48.57 11.93 Favored 'General case' 0 C--N 1.385 2.137 0 O-C-N 124.902 1.376 . . . . 0.0 114.054 -178.052 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 36.9 t70 -67.63 -4.12 10.98 Favored 'General case' 0 C--N 1.384 2.105 0 O-C-N 124.83 1.331 . . . . 0.0 113.599 -177.591 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 7.8 p -82.29 -107.68 0.03 OUTLIER 'General case' 0 C--N 1.391 2.373 0 O-C-N 124.499 1.125 . . . . 0.0 111.162 179.809 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.356 0.869 0 CA-C-N 121.47 1.941 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.246 0.89 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 22.5 t-80 -76.81 -30.2 56.3 Favored 'General case' 0 C--N 1.379 1.872 0 O-C-N 125.304 1.627 . . . . 0.0 111.09 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 68.5 mttm -70.56 -39.22 74.07 Favored 'General case' 0 C--N 1.382 2.001 0 O-C-N 125.099 1.499 . . . . 0.0 112.727 -179.344 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' MK8 . . . . . 0.479 ' HD ' ' C ' ' A' ' 3' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.618 ' HA ' ' HG ' ' A' ' 7' ' ' MK8 . 12.3 tp -49.93 -16.08 0.25 Allowed 'General case' 0 C--N 1.395 2.572 0 C-N-CA 124.928 1.291 . . . . 0.0 112.997 -177.349 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 32.2 t-80 -78.78 -45.72 20.38 Favored 'General case' 0 C--N 1.384 2.08 0 O-C-N 125.188 1.555 . . . . 0.0 109.208 179.172 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 52.4 mt-30 -63.46 -38.96 93.14 Favored 'General case' 0 C--N 1.379 1.852 0 O-C-N 125.205 1.566 . . . . 0.0 111.565 178.741 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' MK8 . . . . . 0.618 ' HG ' ' HA ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -64.23 -39.76 94.64 Favored 'General case' 0 C--N 1.38 1.934 0 CA-C-N 113.852 -1.522 . . . . 0.0 113.97 -177.228 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 12.7 mm-40 -81.31 -39.86 24.53 Favored 'General case' 0 C--N 1.386 2.168 0 O-C-N 124.897 1.373 . . . . 0.0 113.959 -177.341 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.1 t0 -68.42 -38.44 81.23 Favored 'General case' 0 C--N 1.383 2.05 0 O-C-N 125.042 1.464 . . . . 0.0 110.977 -179.552 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 7.5 m -82.96 14.7 3.14 Favored 'General case' 0 C--N 1.377 1.797 0 O-C-N 125.229 1.581 . . . . 0.0 111.79 -179.362 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.336 -0.013 0 O-C-N 121.634 -0.667 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.246 0.879 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 25.6 t-80 -76.64 -28.44 56.04 Favored 'General case' 0 C--N 1.38 1.905 0 O-C-N 125.17 1.544 . . . . 0.0 111.309 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 96.0 mttt -71.01 -44.02 66.76 Favored 'General case' 0 C--N 1.384 2.091 0 O-C-N 124.932 1.395 . . . . 0.0 112.965 -179.634 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' MK8 . . . . . 0.614 ' O ' ' HGA' ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.463 ' HA ' ' HG ' ' A' ' 7' ' ' MK8 . 0.4 OUTLIER -51.0 -33.9 26.83 Favored 'General case' 0 C--N 1.385 2.146 0 CA-C-N 113.714 -1.585 . . . . 0.0 112.312 -177.653 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 52.1 t-80 -66.55 -44.16 83.12 Favored 'General case' 0 C--N 1.384 2.075 0 O-C-N 124.954 1.409 . . . . 0.0 110.994 -179.531 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 11.9 mm-40 -66.58 -37.91 85.92 Favored 'General case' 0 C--N 1.381 1.973 0 O-C-N 125.078 1.486 . . . . 0.0 111.534 179.79 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' MK8 . . . . . 0.614 ' HGA' ' O ' ' A' ' 3' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -63.55 -36.78 84.93 Favored 'General case' 0 C--N 1.382 2.012 0 CA-C-N 113.394 -1.73 . . . . 0.0 111.407 -178.797 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 11.8 mm-40 -81.83 -56.05 4.23 Favored 'General case' 0 C--N 1.381 1.96 0 O-C-N 125.104 1.502 . . . . 0.0 114.324 -177.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 14.9 t70 -67.06 -1.93 4.83 Favored 'General case' 0 C--N 1.387 2.229 0 N-CA-C 114.505 1.298 . . . . 0.0 114.505 -176.621 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 73.5 m -82.23 -114.66 0.02 OUTLIER 'General case' 0 C--N 1.401 2.831 0 CA-C-O 118.039 -0.981 . . . . 0.0 110.506 178.582 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.36 1.045 0 CA-C-N 122.057 2.208 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.486 1.346 0 CA-C-O 119.088 -0.482 . . . . 0.0 110.831 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 25.0 m80 -52.12 -31.1 29.38 Favored 'General case' 0 C--N 1.391 2.394 0 O-C-N 124.724 1.265 . . . . 0.0 111.069 179.241 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 8.3 mm-40 . . . . . 0 C--N 1.378 1.835 0 O-C-N 125.414 1.696 . . . . 0.0 114.867 -178.598 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.489 1.52 0 N-CA-C 113.443 0.905 . . . . 0.0 113.443 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 13.7 mm-40 -80.96 -39.15 26.49 Favored 'General case' 0 C--N 1.386 2.16 0 O-C-N 124.844 1.34 . . . . 0.0 113.032 -177.741 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 37.5 t70 -68.38 -42.61 78.87 Favored 'General case' 0 C--N 1.382 2.021 0 O-C-N 125.025 1.453 . . . . 0.0 110.531 -179.806 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 7.2 m . . . . . 0 C--N 1.377 1.78 0 O-C-N 125.207 1.567 . . . . 0.0 111.001 -179.76 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 11.4 tp . . . . . 0 N--CA 1.49 1.542 0 CA-C-O 118.513 -0.756 . . . . 0.0 112.323 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 11.8 t-80 -62.27 -41.93 98.9 Favored 'General case' 0 C--N 1.385 2.12 0 O-C-N 125.181 1.551 . . . . 0.0 108.714 178.978 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 12.2 mm-40 . . . . . 0 C--N 1.375 1.706 0 O-C-N 125.356 1.66 . . . . 0.0 113.076 179.118 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 11.7 tp . . . . . 0 N--CA 1.488 1.458 0 CA-C-O 118.885 -0.578 . . . . 0.0 112.18 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 14.3 mt-30 -81.61 -52.78 6.84 Favored 'General case' 0 C--N 1.385 2.151 0 O-C-N 124.939 1.4 . . . . 0.0 114.233 -178.22 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 37.7 t70 -67.51 -24.85 65.61 Favored 'General case' 0 C--N 1.387 2.225 0 O-C-N 124.641 1.213 . . . . 0.0 113.285 -177.628 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 21.4 m . . . . . 0 C--N 1.383 2.033 0 O-C-N 124.55 1.156 . . . . 0.0 113.085 -178.6 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 11.1 tp . . . . . 0 N--CA 1.488 1.431 0 CA-C-O 119.152 -0.451 . . . . 0.0 112.054 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 49.9 t-80 -63.73 -42.78 97.83 Favored 'General case' 0 C--N 1.378 1.805 0 O-C-N 125.302 1.626 . . . . 0.0 111.202 -179.304 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 1.3 mt-30 . . . . . 0 C--N 1.381 1.966 0 O-C-N 125.184 1.553 . . . . 0.0 113.484 -178.821 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 12.3 tp . . . . . 0 N--CA 1.49 1.532 0 N-CA-C 112.717 0.636 . . . . 0.0 112.717 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 14.8 mm100 -81.44 -42.31 20.55 Favored 'General case' 0 C--N 1.383 2.054 0 O-C-N 124.891 1.369 . . . . 0.0 113.528 -178.078 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 38.8 t70 -68.22 -3.92 12.3 Favored 'General case' 0 C--N 1.383 2.04 0 O-C-N 124.962 1.414 . . . . 0.0 111.873 -178.374 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 5.8 t . . . . . 0 C--N 1.38 1.91 0 O-C-N 125.156 1.535 . . . . 0.0 111.028 179.42 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 12.0 tp . . . . . 0 N--CA 1.49 1.538 0 CA-C-O 118.811 -0.614 . . . . 0.0 111.975 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 51.0 t60 -59.25 -40.59 86.46 Favored 'General case' 0 C--N 1.384 2.107 0 O-C-N 125.146 1.529 . . . . 0.0 109.377 179.017 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 51.4 mt-30 . . . . . 0 C--N 1.378 1.814 0 O-C-N 125.367 1.667 . . . . 0.0 112.586 179.228 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 10.1 tp . . . . . 0 N--CA 1.489 1.523 0 N-CA-C 113.051 0.76 . . . . 0.0 113.051 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 11.9 mm-40 -81.31 -48.8 11.52 Favored 'General case' 0 C--N 1.385 2.12 0 O-C-N 124.885 1.366 . . . . 0.0 114.292 -177.625 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 36.5 t70 -67.7 -8.38 34.68 Favored 'General case' 0 C--N 1.383 2.052 0 O-C-N 124.732 1.27 . . . . 0.0 113.983 -177.402 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 12.9 p . . . . . 0 C--N 1.392 2.438 0 O-C-N 124.521 1.138 . . . . 0.0 111.833 -179.826 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 10.5 tp . . . . . 0 N--CA 1.489 1.482 0 CA-C-O 118.646 -0.693 . . . . 0.0 112.618 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 4.7 m80 -65.65 -43.78 88.36 Favored 'General case' 0 C--N 1.384 2.066 0 O-C-N 125.364 1.665 . . . . 0.0 109.035 178.18 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 10.1 mm100 . . . . . 0 C--N 1.374 1.657 0 O-C-N 125.386 1.679 . . . . 0.0 113.152 179.776 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 10.2 tp . . . . . 0 N--CA 1.494 1.746 0 N-CA-C 113.58 0.956 . . . . 0.0 113.58 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 87.9 mt-30 -81.48 -37.45 27.92 Favored 'General case' 0 C--N 1.385 2.148 0 O-C-N 124.787 1.305 . . . . 0.0 113.728 -177.386 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.0 t0 -68.1 -29.29 68.19 Favored 'General case' 0 C--N 1.383 2.053 0 O-C-N 125.051 1.469 . . . . 0.0 110.396 -179.721 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 89.5 p . . . . . 0 C--N 1.379 1.856 0 O-C-N 125.374 1.671 . . . . 0.0 110.473 179.233 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 13.1 tp . . . . . 0 N--CA 1.487 1.414 0 CA-C-O 118.574 -0.727 . . . . 0.0 112.581 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 30.2 t-80 -69.58 -43.01 73.71 Favored 'General case' 0 C--N 1.381 1.938 0 O-C-N 125.444 1.715 . . . . 0.0 108.892 179.109 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 9.1 mm-40 . . . . . 0 C--N 1.375 1.707 0 O-C-N 125.29 1.619 . . . . 0.0 112.95 179.587 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 11.1 tp . . . . . 0 N--CA 1.489 1.508 0 N-CA-C 114.207 1.188 . . . . 0.0 114.207 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 79.4 mt-30 -81.76 -36.38 28.57 Favored 'General case' 0 C--N 1.388 2.25 0 N-CA-C 114.646 1.35 . . . . 0.0 114.646 -177.616 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.3 t70 -68.09 -28.86 67.72 Favored 'General case' 0 C--N 1.384 2.091 0 O-C-N 124.895 1.372 . . . . 0.0 111.35 -178.896 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 4.5 m . . . . . 0 C--N 1.378 1.821 0 O-C-N 125.167 1.542 . . . . 0.0 108.768 179.509 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 14.0 tp . . . . . 0 N--CA 1.483 1.212 0 CA-C-O 118.4 -0.809 . . . . 0.0 112.879 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 46.4 t-80 -69.32 -46.56 66.82 Favored 'General case' 0 C--N 1.384 2.082 0 O-C-N 125.239 1.587 . . . . 0.0 109.323 179.344 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 55.7 mt-30 . . . . . 0 C--N 1.381 1.957 0 O-C-N 125.12 1.513 . . . . 0.0 111.883 178.85 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 13.1 tp . . . . . 0 N--CA 1.486 1.33 0 CA-C-O 119.035 -0.507 . . . . 0.0 112.103 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 12.5 mm-40 -81.76 -55.99 4.27 Favored 'General case' 0 C--N 1.381 1.975 0 O-C-N 125.107 1.505 . . . . 0.0 114.991 -177.74 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 33.2 t70 -67.04 -1.12 3.77 Favored 'General case' 0 C--N 1.389 2.31 0 O-C-N 124.737 1.273 . . . . 0.0 114.267 -176.428 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 43.4 m . . . . . 0 C--N 1.4 2.774 0 O-C-N 123.982 0.801 . . . . 0.0 112.299 179.471 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 11.3 tp . . . . . 0 N--CA 1.489 1.516 0 CA-C-O 118.686 -0.673 . . . . 0.0 112.059 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 19.5 t-80 -58.36 -38.58 77.54 Favored 'General case' 0 C--N 1.384 2.088 0 O-C-N 125.051 1.469 . . . . 0.0 109.622 179.142 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 36.7 mt-30 . . . . . 0 C--N 1.377 1.767 0 O-C-N 125.392 1.682 . . . . 0.0 113.231 179.495 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 12.1 tp . . . . . 0 N--CA 1.491 1.591 0 CA-C-O 118.75 -0.643 . . . . 0.0 112.684 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 29.6 mt-30 -81.17 -48.57 11.93 Favored 'General case' 0 C--N 1.385 2.137 0 O-C-N 124.902 1.376 . . . . 0.0 114.054 -178.052 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 36.9 t70 -67.63 -4.12 10.98 Favored 'General case' 0 C--N 1.384 2.105 0 O-C-N 124.83 1.331 . . . . 0.0 113.599 -177.591 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 7.8 p . . . . . 0 C--N 1.391 2.373 0 O-C-N 124.499 1.125 . . . . 0.0 111.162 179.809 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 12.3 tp . . . . . 0 N--CA 1.484 1.237 0 CA-C-O 118.375 -0.822 . . . . 0.0 112.997 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 32.2 t-80 -78.78 -45.72 20.38 Favored 'General case' 0 C--N 1.384 2.08 0 O-C-N 125.188 1.555 . . . . 0.0 109.208 179.172 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 52.4 mt-30 . . . . . 0 C--N 1.379 1.852 0 O-C-N 125.205 1.566 . . . . 0.0 111.565 178.741 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.486 1.349 0 N-CA-C 113.97 1.1 . . . . 0.0 113.97 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 12.7 mm-40 -81.31 -39.86 24.53 Favored 'General case' 0 C--N 1.386 2.168 0 O-C-N 124.897 1.373 . . . . 0.0 113.959 -177.341 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.1 t0 -68.42 -38.44 81.23 Favored 'General case' 0 C--N 1.383 2.05 0 O-C-N 125.042 1.464 . . . . 0.0 110.977 -179.552 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 7.5 m . . . . . 0 C--N 1.377 1.797 0 O-C-N 125.229 1.581 . . . . 0.0 111.79 -179.362 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.486 1.37 0 CA-C-O 118.981 -0.533 . . . . 0.0 112.312 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 52.1 t-80 -66.55 -44.16 83.12 Favored 'General case' 0 C--N 1.384 2.075 0 O-C-N 124.954 1.409 . . . . 0.0 110.994 -179.531 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 11.9 mm-40 . . . . . 0 C--N 1.381 1.973 0 O-C-N 125.078 1.486 . . . . 0.0 111.534 179.79 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.48 1.07 0 CA-C-O 119.603 -0.237 . . . . 0.0 111.407 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 11.8 mm-40 -81.83 -56.05 4.23 Favored 'General case' 0 C--N 1.381 1.96 0 O-C-N 125.104 1.502 . . . . 0.0 114.324 -177.96 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 14.9 t70 -67.06 -1.93 4.83 Favored 'General case' 0 C--N 1.387 2.229 0 N-CA-C 114.505 1.298 . . . . 0.0 114.505 -176.621 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 73.5 m . . . . . 0 C--N 1.401 2.831 0 CA-C-O 118.039 -0.981 . . . . 0.0 110.506 178.582 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.245 0.844 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 53.9 t60 -76.52 -29.98 56.99 Favored 'General case' 0 C--N 1.38 1.915 0 O-C-N 125.238 1.586 . . . . 0.0 111.073 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 68.3 mttm -70.7 -50.74 33.17 Favored 'General case' 0 C--N 1.384 2.103 0 O-C-N 125.026 1.454 . . . . 0.0 113.383 -179.021 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' MK8 . . . . . 0.599 ' O ' ' HDA' ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -66.04 -52.44 49.11 Favored 'General case' 0 C--N 1.395 2.582 0 CA-C-N 114.602 -1.181 . . . . 0.0 110.831 -179.777 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 25.0 m80 -52.12 -31.1 29.38 Favored 'General case' 0 C--N 1.391 2.394 0 O-C-N 124.724 1.265 . . . . 0.0 111.069 179.241 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 8.3 mm-40 -70.11 -61.97 1.57 Allowed 'General case' 0 C--N 1.378 1.835 0 O-C-N 125.414 1.696 . . . . 0.0 114.867 -178.598 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' MK8 . . . . . 0.599 ' HDA' ' O ' ' A' ' 3' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -64.07 -41.71 97.25 Favored 'General case' 0 C--N 1.383 2.06 0 C-N-CA 124.661 1.184 . . . . 0.0 113.443 -177.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 13.7 mm-40 -80.96 -39.15 26.49 Favored 'General case' 0 C--N 1.386 2.16 0 O-C-N 124.844 1.34 . . . . 0.0 113.032 -177.741 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 37.5 t70 -68.38 -42.61 78.87 Favored 'General case' 0 C--N 1.382 2.021 0 O-C-N 125.025 1.453 . . . . 0.0 110.531 -179.806 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 7.2 m -82.93 9.99 8.83 Favored 'General case' 0 C--N 1.377 1.78 0 O-C-N 125.207 1.567 . . . . 0.0 111.001 -179.76 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.339 0.114 0 O-C-N 121.997 -0.439 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.246 0.913 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 45.3 t60 -76.64 -26.56 55.02 Favored 'General case' 0 C--N 1.379 1.867 0 O-C-N 125.364 1.665 . . . . 0.0 110.895 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 68.3 mttm -71.0 -46.31 62.47 Favored 'General case' 0 C--N 1.384 2.101 0 O-C-N 124.901 1.375 . . . . 0.0 113.822 -179.369 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' MK8 . . . . . 0.444 ' O ' ' HB2' ' A' ' 6' ' ' GLN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.426 ' HA ' ' HG ' ' A' ' 7' ' ' MK8 . 11.4 tp -53.24 -29.92 35.29 Favored 'General case' 0 C--N 1.395 2.559 0 CA-C-N 114.357 -1.292 . . . . 0.0 112.323 -177.416 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 11.8 t-80 -62.27 -41.93 98.9 Favored 'General case' 0 C--N 1.385 2.12 0 O-C-N 125.181 1.551 . . . . 0.0 108.714 178.978 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' GLN . . . . . 0.444 ' HB2' ' O ' ' A' ' 3' ' ' MK8 . 12.2 mm-40 -65.82 -54.5 25.99 Favored 'General case' 0 C--N 1.375 1.706 0 O-C-N 125.356 1.66 . . . . 0.0 113.076 179.118 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' MK8 . . . . . 0.426 ' HG ' ' HA ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 11.7 tp -63.91 -30.83 71.88 Favored 'General case' 0 C--N 1.386 2.16 0 CA-C-N 114.185 -1.37 . . . . 0.0 112.18 -178.837 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 14.3 mt-30 -81.61 -52.78 6.84 Favored 'General case' 0 C--N 1.385 2.151 0 O-C-N 124.939 1.4 . . . . 0.0 114.233 -178.22 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 37.7 t70 -67.51 -24.85 65.61 Favored 'General case' 0 C--N 1.387 2.225 0 O-C-N 124.641 1.213 . . . . 0.0 113.285 -177.628 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 21.4 m -83.22 34.72 0.47 Allowed 'General case' 0 C--N 1.383 2.033 0 O-C-N 124.55 1.156 . . . . 0.0 113.085 -178.6 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.333 -0.138 0 O-C-N 119.466 -2.021 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.246 0.87 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 24.9 t-80 -76.88 -30.0 56.04 Favored 'General case' 0 C--N 1.378 1.839 0 O-C-N 125.286 1.616 . . . . 0.0 111.469 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 61.9 mttp -70.83 -39.65 72.88 Favored 'General case' 0 C--N 1.385 2.127 0 O-C-N 125.065 1.478 . . . . 0.0 112.089 -179.781 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' MK8 . . . . . 0.648 ' HDA' ' N ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.648 ' N ' ' HDA' ' A' ' 3' ' ' MK8 . 11.1 tp -56.36 -34.38 66.57 Favored 'General case' 0 C--N 1.388 2.251 0 CA-C-N 114.064 -1.425 . . . . 0.0 112.054 -178.315 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 49.9 t-80 -63.73 -42.78 97.83 Favored 'General case' 0 C--N 1.378 1.805 0 O-C-N 125.302 1.626 . . . . 0.0 111.202 -179.304 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 1.3 mt-30 -67.04 -46.26 74.95 Favored 'General case' 0 C--N 1.381 1.966 0 O-C-N 125.184 1.553 . . . . 0.0 113.484 -178.821 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' MK8 . . . . . 0.524 ' HD ' ' O ' ' A' ' 3' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 12.3 tp -64.33 -40.76 96.53 Favored 'General case' 0 C--N 1.387 2.201 0 CA-C-N 114.952 -1.022 . . . . 0.0 112.717 -178.041 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 14.8 mm100 -81.44 -42.31 20.55 Favored 'General case' 0 C--N 1.383 2.054 0 O-C-N 124.891 1.369 . . . . 0.0 113.528 -178.078 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' ASP . . . . . 0.423 ' HB3' HB1A ' A' ' 7' ' ' MK8 . 38.8 t70 -68.22 -3.92 12.3 Favored 'General case' 0 C--N 1.383 2.04 0 O-C-N 124.962 1.414 . . . . 0.0 111.873 -178.374 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 5.8 t -82.76 -47.07 12.35 Favored 'General case' 0 C--N 1.38 1.91 0 O-C-N 125.156 1.535 . . . . 0.0 111.028 179.42 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.162 0 O-C-N 122.057 -0.402 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.932 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 28.3 t-80 -76.37 -25.2 54.38 Favored 'General case' 0 C--N 1.38 1.928 0 O-C-N 125.242 1.589 . . . . 0.0 110.989 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 96.1 mttt -70.88 -47.85 56.98 Favored 'General case' 0 C--N 1.384 2.094 0 O-C-N 124.908 1.38 . . . . 0.0 113.703 -179.393 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' MK8 . . . . . 0.436 ' O ' ' HB2' ' A' ' 6' ' ' GLN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 12.0 tp -51.62 -35.58 42.37 Favored 'General case' 0 C--N 1.396 2.599 0 CA-C-N 114.279 -1.328 . . . . 0.0 111.975 -177.553 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 51.0 t60 -59.25 -40.59 86.46 Favored 'General case' 0 C--N 1.384 2.107 0 O-C-N 125.146 1.529 . . . . 0.0 109.377 179.017 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' GLN . . . . . 0.436 ' HB2' ' O ' ' A' ' 3' ' ' MK8 . 51.4 mt-30 -66.65 -54.1 26.83 Favored 'General case' 0 C--N 1.378 1.814 0 O-C-N 125.367 1.667 . . . . 0.0 112.586 179.228 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 10.1 tp -63.85 -35.05 79.36 Favored 'General case' 0 C--N 1.387 2.219 0 CA-C-N 114.292 -1.322 . . . . 0.0 113.051 -177.606 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 11.9 mm-40 -81.31 -48.8 11.52 Favored 'General case' 0 C--N 1.385 2.12 0 O-C-N 124.885 1.366 . . . . 0.0 114.292 -177.625 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 36.5 t70 -67.7 -8.38 34.68 Favored 'General case' 0 C--N 1.383 2.052 0 O-C-N 124.732 1.27 . . . . 0.0 113.983 -177.402 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 12.9 p -82.38 -93.25 0.06 Allowed 'General case' 0 C--N 1.392 2.438 0 O-C-N 124.521 1.138 . . . . 0.0 111.833 -179.826 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.35 0.621 0 CA-C-N 120.695 1.589 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.962 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 28.1 m-70 -76.95 -32.2 57.14 Favored 'General case' 0 C--N 1.377 1.781 0 O-C-N 125.391 1.682 . . . . 0.0 111.975 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.576 ' O ' ' HB2' ' A' ' 5' ' ' HIS . 68.2 mttm -71.25 -43.8 66.54 Favored 'General case' 0 C--N 1.384 2.102 0 O-C-N 124.813 1.32 . . . . 0.0 114.032 -179.237 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' MK8 . . . . . 0.463 ' O ' ' HB2' ' A' ' 6' ' ' GLN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 10.5 tp -48.36 -30.48 4.99 Favored 'General case' 0 C--N 1.396 2.592 0 CA-C-N 114.459 -1.246 . . . . 0.0 112.618 -177.268 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' HIS . . . . . 0.576 ' HB2' ' O ' ' A' ' 2' ' ' LYS . 4.7 m80 -65.65 -43.78 88.36 Favored 'General case' 0 C--N 1.384 2.066 0 O-C-N 125.364 1.665 . . . . 0.0 109.035 178.18 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' GLN . . . . . 0.463 ' HB2' ' O ' ' A' ' 3' ' ' MK8 . 10.1 mm100 -61.35 -60.03 4.35 Favored 'General case' 0 C--N 1.374 1.657 0 O-C-N 125.386 1.679 . . . . 0.0 113.152 179.776 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 10.2 tp -63.67 -38.22 90.29 Favored 'General case' 0 C--N 1.386 2.166 0 C-N-CA 124.574 1.15 . . . . 0.0 113.58 -177.271 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 87.9 mt-30 -81.48 -37.45 27.92 Favored 'General case' 0 C--N 1.385 2.148 0 O-C-N 124.787 1.305 . . . . 0.0 113.728 -177.386 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.0 t0 -68.1 -29.29 68.19 Favored 'General case' 0 C--N 1.383 2.053 0 O-C-N 125.051 1.469 . . . . 0.0 110.396 -179.721 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 89.5 p -83.07 -14.84 52.96 Favored 'General case' 0 C--N 1.379 1.856 0 O-C-N 125.374 1.671 . . . . 0.0 110.473 179.233 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.333 -0.112 0 CA-C-N 116.75 -0.205 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.246 0.91 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 23.3 t-80 -76.66 -35.68 57.82 Favored 'General case' 0 C--N 1.381 1.965 0 O-C-N 125.343 1.652 . . . . 0.0 111.788 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 20.2 pttp -70.88 -32.92 70.05 Favored 'General case' 0 C--N 1.391 2.391 0 N-CA-C 114.779 1.4 . . . . 0.0 114.779 -178.237 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.606 ' HA ' ' HG ' ' A' ' 7' ' ' MK8 . 13.1 tp -50.19 -25.66 3.83 Favored 'General case' 0 C--N 1.395 2.544 0 CA-C-N 114.345 -1.298 . . . . 0.0 112.581 -176.859 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 30.2 t-80 -69.58 -43.01 73.71 Favored 'General case' 0 C--N 1.381 1.938 0 O-C-N 125.444 1.715 . . . . 0.0 108.892 179.109 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 9.1 mm-40 -65.78 -44.34 86.05 Favored 'General case' 0 C--N 1.375 1.707 0 O-C-N 125.29 1.619 . . . . 0.0 112.95 179.587 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' MK8 . . . . . 0.606 ' HG ' ' HA ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 11.1 tp -63.33 -39.17 93.82 Favored 'General case' 0 C--N 1.382 2.009 0 CA-C-N 113.903 -1.499 . . . . 0.0 114.207 -176.824 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 79.4 mt-30 -81.76 -36.38 28.57 Favored 'General case' 0 C--N 1.388 2.25 0 N-CA-C 114.646 1.35 . . . . 0.0 114.646 -177.616 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.3 t70 -68.09 -28.86 67.72 Favored 'General case' 0 C--N 1.384 2.091 0 O-C-N 124.895 1.372 . . . . 0.0 111.35 -178.896 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 4.5 m -82.77 -163.12 0.67 Allowed 'General case' 0 C--N 1.378 1.821 0 O-C-N 125.167 1.542 . . . . 0.0 108.768 179.509 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.339 0.129 0 CA-C-N 119.575 1.08 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.936 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 40.6 m-70 -76.93 -29.92 55.87 Favored 'General case' 0 C--N 1.379 1.852 0 O-C-N 125.319 1.637 . . . . 0.0 112.238 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 68.5 mttm -70.91 -41.56 71.09 Favored 'General case' 0 C--N 1.384 2.067 0 O-C-N 124.954 1.409 . . . . 0.0 112.844 -179.539 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' MK8 . . . . . 0.478 ' HDA' ' C ' ' A' ' 3' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.66 ' HA ' ' HG ' ' A' ' 7' ' ' MK8 . 14.0 tp -47.65 -26.13 1.41 Allowed 'General case' 0 C--N 1.394 2.51 0 C-N-CA 125.061 1.344 . . . . 0.0 112.879 -177.283 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 46.4 t-80 -69.32 -46.56 66.82 Favored 'General case' 0 C--N 1.384 2.082 0 O-C-N 125.239 1.587 . . . . 0.0 109.323 179.344 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 55.7 mt-30 -62.56 -41.41 98.9 Favored 'General case' 0 C--N 1.381 1.957 0 O-C-N 125.12 1.513 . . . . 0.0 111.883 178.85 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' MK8 . . . . . 0.66 ' HG ' ' HA ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 13.1 tp -63.61 -34.1 77.09 Favored 'General case' 0 C--N 1.384 2.079 0 CA-C-N 113.842 -1.526 . . . . 0.0 112.103 -178.33 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 12.5 mm-40 -81.76 -55.99 4.27 Favored 'General case' 0 C--N 1.381 1.975 0 O-C-N 125.107 1.505 . . . . 0.0 114.991 -177.74 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 33.2 t70 -67.04 -1.12 3.77 Favored 'General case' 0 C--N 1.389 2.31 0 O-C-N 124.737 1.273 . . . . 0.0 114.267 -176.428 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 43.4 m -82.81 -89.33 0.09 Allowed 'General case' 0 C--N 1.4 2.774 0 O-C-N 123.982 0.801 . . . . 0.0 112.299 179.471 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.354 0.789 0 CA-C-N 120.607 1.549 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.246 0.896 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 21.7 t-80 -76.61 -26.31 54.83 Favored 'General case' 0 C--N 1.38 1.904 0 O-C-N 125.264 1.602 . . . . 0.0 111.124 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 66.9 mttm -71.06 -46.62 61.63 Favored 'General case' 0 C--N 1.384 2.107 0 O-C-N 124.823 1.327 . . . . 0.0 113.719 -179.347 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 11.3 tp -54.66 -37.66 65.98 Favored 'General case' 0 C--N 1.395 2.564 0 CA-C-N 114.374 -1.285 . . . . 0.0 112.059 -177.349 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 19.5 t-80 -58.36 -38.58 77.54 Favored 'General case' 0 C--N 1.384 2.088 0 O-C-N 125.051 1.469 . . . . 0.0 109.622 179.142 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 36.7 mt-30 -69.08 -50.53 47.45 Favored 'General case' 0 C--N 1.377 1.767 0 O-C-N 125.392 1.682 . . . . 0.0 113.231 179.495 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 12.1 tp -64.16 -34.53 78.28 Favored 'General case' 0 C--N 1.388 2.261 0 CA-C-N 114.59 -1.186 . . . . 0.0 112.684 -178.28 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 29.6 mt-30 -81.17 -48.57 11.93 Favored 'General case' 0 C--N 1.385 2.137 0 O-C-N 124.902 1.376 . . . . 0.0 114.054 -178.052 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 36.9 t70 -67.63 -4.12 10.98 Favored 'General case' 0 C--N 1.384 2.105 0 O-C-N 124.83 1.331 . . . . 0.0 113.599 -177.591 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 7.8 p -82.29 -107.68 0.03 OUTLIER 'General case' 0 C--N 1.391 2.373 0 O-C-N 124.499 1.125 . . . . 0.0 111.162 179.809 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.356 0.869 0 CA-C-N 121.47 1.941 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.246 0.89 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 22.5 t-80 -76.81 -30.2 56.3 Favored 'General case' 0 C--N 1.379 1.872 0 O-C-N 125.304 1.627 . . . . 0.0 111.09 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 68.5 mttm -70.56 -39.22 74.07 Favored 'General case' 0 C--N 1.382 2.001 0 O-C-N 125.099 1.499 . . . . 0.0 112.727 -179.344 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' MK8 . . . . . 0.483 ' HDA' ' C ' ' A' ' 3' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.645 ' HA ' ' HG ' ' A' ' 7' ' ' MK8 . 12.3 tp -49.93 -16.08 0.25 Allowed 'General case' 0 C--N 1.395 2.572 0 C-N-CA 124.928 1.291 . . . . 0.0 112.997 -177.349 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 32.2 t-80 -78.78 -45.72 20.38 Favored 'General case' 0 C--N 1.384 2.08 0 O-C-N 125.188 1.555 . . . . 0.0 109.208 179.172 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 52.4 mt-30 -63.46 -38.96 93.14 Favored 'General case' 0 C--N 1.379 1.852 0 O-C-N 125.205 1.566 . . . . 0.0 111.565 178.741 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' MK8 . . . . . 0.645 ' HG ' ' HA ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -64.23 -39.76 94.64 Favored 'General case' 0 C--N 1.38 1.934 0 CA-C-N 113.852 -1.522 . . . . 0.0 113.97 -177.228 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 12.7 mm-40 -81.31 -39.86 24.53 Favored 'General case' 0 C--N 1.386 2.168 0 O-C-N 124.897 1.373 . . . . 0.0 113.959 -177.341 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.1 t0 -68.42 -38.44 81.23 Favored 'General case' 0 C--N 1.383 2.05 0 O-C-N 125.042 1.464 . . . . 0.0 110.977 -179.552 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 7.5 m -82.96 14.7 3.14 Favored 'General case' 0 C--N 1.377 1.797 0 O-C-N 125.229 1.581 . . . . 0.0 111.79 -179.362 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.336 -0.013 0 O-C-N 121.634 -0.667 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.246 0.879 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 25.6 t-80 -76.64 -28.44 56.04 Favored 'General case' 0 C--N 1.38 1.905 0 O-C-N 125.17 1.544 . . . . 0.0 111.309 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 96.0 mttt -71.01 -44.02 66.76 Favored 'General case' 0 C--N 1.384 2.091 0 O-C-N 124.932 1.395 . . . . 0.0 112.965 -179.634 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' MK8 . . . . . 0.638 ' O ' ' HGA' ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.496 ' HA ' ' HG ' ' A' ' 7' ' ' MK8 . 0.4 OUTLIER -51.0 -33.9 26.83 Favored 'General case' 0 C--N 1.385 2.146 0 CA-C-N 113.714 -1.585 . . . . 0.0 112.312 -177.653 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 52.1 t-80 -66.55 -44.16 83.12 Favored 'General case' 0 C--N 1.384 2.075 0 O-C-N 124.954 1.409 . . . . 0.0 110.994 -179.531 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 11.9 mm-40 -66.58 -37.91 85.92 Favored 'General case' 0 C--N 1.381 1.973 0 O-C-N 125.078 1.486 . . . . 0.0 111.534 179.79 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' MK8 . . . . . 0.638 ' HGA' ' O ' ' A' ' 3' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -63.55 -36.78 84.93 Favored 'General case' 0 C--N 1.382 2.012 0 CA-C-N 113.394 -1.73 . . . . 0.0 111.407 -178.797 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 11.8 mm-40 -81.83 -56.05 4.23 Favored 'General case' 0 C--N 1.381 1.96 0 O-C-N 125.104 1.502 . . . . 0.0 114.324 -177.96 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 14.9 t70 -67.06 -1.93 4.83 Favored 'General case' 0 C--N 1.387 2.229 0 N-CA-C 114.505 1.298 . . . . 0.0 114.505 -176.621 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 73.5 m -82.23 -114.66 0.02 OUTLIER 'General case' 0 C--N 1.401 2.831 0 CA-C-O 118.039 -0.981 . . . . 0.0 110.506 178.582 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.36 1.045 0 CA-C-N 122.057 2.208 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.486 1.346 0 CA-C-O 119.088 -0.482 . . . . 0.0 110.831 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 25.0 m80 -52.12 -31.1 29.38 Favored 'General case' 0 C--N 1.391 2.394 0 O-C-N 124.724 1.265 . . . . 0.0 111.069 179.241 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 8.3 mm-40 . . . . . 0 C--N 1.378 1.835 0 O-C-N 125.414 1.696 . . . . 0.0 114.867 -178.598 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.489 1.52 0 N-CA-C 113.443 0.905 . . . . 0.0 113.443 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 13.7 mm-40 -80.96 -39.15 26.49 Favored 'General case' 0 C--N 1.386 2.16 0 O-C-N 124.844 1.34 . . . . 0.0 113.032 -177.741 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 37.5 t70 -68.38 -42.61 78.87 Favored 'General case' 0 C--N 1.382 2.021 0 O-C-N 125.025 1.453 . . . . 0.0 110.531 -179.806 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 7.2 m . . . . . 0 C--N 1.377 1.78 0 O-C-N 125.207 1.567 . . . . 0.0 111.001 -179.76 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 11.4 tp . . . . . 0 N--CA 1.49 1.542 0 CA-C-O 118.513 -0.756 . . . . 0.0 112.323 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 11.8 t-80 -62.27 -41.93 98.9 Favored 'General case' 0 C--N 1.385 2.12 0 O-C-N 125.181 1.551 . . . . 0.0 108.714 178.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 12.2 mm-40 . . . . . 0 C--N 1.375 1.706 0 O-C-N 125.356 1.66 . . . . 0.0 113.076 179.118 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 11.7 tp . . . . . 0 N--CA 1.488 1.458 0 CA-C-O 118.885 -0.578 . . . . 0.0 112.18 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 14.3 mt-30 -81.61 -52.78 6.84 Favored 'General case' 0 C--N 1.385 2.151 0 O-C-N 124.939 1.4 . . . . 0.0 114.233 -178.22 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 37.7 t70 -67.51 -24.85 65.61 Favored 'General case' 0 C--N 1.387 2.225 0 O-C-N 124.641 1.213 . . . . 0.0 113.285 -177.628 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 21.4 m . . . . . 0 C--N 1.383 2.033 0 O-C-N 124.55 1.156 . . . . 0.0 113.085 -178.6 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 11.1 tp . . . . . 0 N--CA 1.488 1.431 0 CA-C-O 119.152 -0.451 . . . . 0.0 112.054 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 49.9 t-80 -63.73 -42.78 97.83 Favored 'General case' 0 C--N 1.378 1.805 0 O-C-N 125.302 1.626 . . . . 0.0 111.202 -179.304 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 1.3 mt-30 . . . . . 0 C--N 1.381 1.966 0 O-C-N 125.184 1.553 . . . . 0.0 113.484 -178.821 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 12.3 tp . . . . . 0 N--CA 1.49 1.532 0 N-CA-C 112.717 0.636 . . . . 0.0 112.717 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 14.8 mm100 -81.44 -42.31 20.55 Favored 'General case' 0 C--N 1.383 2.054 0 O-C-N 124.891 1.369 . . . . 0.0 113.528 -178.078 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 38.8 t70 -68.22 -3.92 12.3 Favored 'General case' 0 C--N 1.383 2.04 0 O-C-N 124.962 1.414 . . . . 0.0 111.873 -178.374 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 5.8 t . . . . . 0 C--N 1.38 1.91 0 O-C-N 125.156 1.535 . . . . 0.0 111.028 179.42 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 12.0 tp . . . . . 0 N--CA 1.49 1.538 0 CA-C-O 118.811 -0.614 . . . . 0.0 111.975 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 51.0 t60 -59.25 -40.59 86.46 Favored 'General case' 0 C--N 1.384 2.107 0 O-C-N 125.146 1.529 . . . . 0.0 109.377 179.017 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 51.4 mt-30 . . . . . 0 C--N 1.378 1.814 0 O-C-N 125.367 1.667 . . . . 0.0 112.586 179.228 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 10.1 tp . . . . . 0 N--CA 1.489 1.523 0 N-CA-C 113.051 0.76 . . . . 0.0 113.051 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 11.9 mm-40 -81.31 -48.8 11.52 Favored 'General case' 0 C--N 1.385 2.12 0 O-C-N 124.885 1.366 . . . . 0.0 114.292 -177.625 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 36.5 t70 -67.7 -8.38 34.68 Favored 'General case' 0 C--N 1.383 2.052 0 O-C-N 124.732 1.27 . . . . 0.0 113.983 -177.402 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 12.9 p . . . . . 0 C--N 1.392 2.438 0 O-C-N 124.521 1.138 . . . . 0.0 111.833 -179.826 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 10.5 tp . . . . . 0 N--CA 1.489 1.482 0 CA-C-O 118.646 -0.693 . . . . 0.0 112.618 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 4.7 m80 -65.65 -43.78 88.36 Favored 'General case' 0 C--N 1.384 2.066 0 O-C-N 125.364 1.665 . . . . 0.0 109.035 178.18 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 10.1 mm100 . . . . . 0 C--N 1.374 1.657 0 O-C-N 125.386 1.679 . . . . 0.0 113.152 179.776 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 10.2 tp . . . . . 0 N--CA 1.494 1.746 0 N-CA-C 113.58 0.956 . . . . 0.0 113.58 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 87.9 mt-30 -81.48 -37.45 27.92 Favored 'General case' 0 C--N 1.385 2.148 0 O-C-N 124.787 1.305 . . . . 0.0 113.728 -177.386 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.0 t0 -68.1 -29.29 68.19 Favored 'General case' 0 C--N 1.383 2.053 0 O-C-N 125.051 1.469 . . . . 0.0 110.396 -179.721 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 89.5 p . . . . . 0 C--N 1.379 1.856 0 O-C-N 125.374 1.671 . . . . 0.0 110.473 179.233 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 13.1 tp . . . . . 0 N--CA 1.487 1.414 0 CA-C-O 118.574 -0.727 . . . . 0.0 112.581 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 30.2 t-80 -69.58 -43.01 73.71 Favored 'General case' 0 C--N 1.381 1.938 0 O-C-N 125.444 1.715 . . . . 0.0 108.892 179.109 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 9.1 mm-40 . . . . . 0 C--N 1.375 1.707 0 O-C-N 125.29 1.619 . . . . 0.0 112.95 179.587 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 11.1 tp . . . . . 0 N--CA 1.489 1.508 0 N-CA-C 114.207 1.188 . . . . 0.0 114.207 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 79.4 mt-30 -81.76 -36.38 28.57 Favored 'General case' 0 C--N 1.388 2.25 0 N-CA-C 114.646 1.35 . . . . 0.0 114.646 -177.616 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.3 t70 -68.09 -28.86 67.72 Favored 'General case' 0 C--N 1.384 2.091 0 O-C-N 124.895 1.372 . . . . 0.0 111.35 -178.896 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 4.5 m . . . . . 0 C--N 1.378 1.821 0 O-C-N 125.167 1.542 . . . . 0.0 108.768 179.509 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 14.0 tp . . . . . 0 N--CA 1.483 1.212 0 CA-C-O 118.4 -0.809 . . . . 0.0 112.879 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 46.4 t-80 -69.32 -46.56 66.82 Favored 'General case' 0 C--N 1.384 2.082 0 O-C-N 125.239 1.587 . . . . 0.0 109.323 179.344 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 55.7 mt-30 . . . . . 0 C--N 1.381 1.957 0 O-C-N 125.12 1.513 . . . . 0.0 111.883 178.85 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 13.1 tp . . . . . 0 N--CA 1.486 1.33 0 CA-C-O 119.035 -0.507 . . . . 0.0 112.103 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 12.5 mm-40 -81.76 -55.99 4.27 Favored 'General case' 0 C--N 1.381 1.975 0 O-C-N 125.107 1.505 . . . . 0.0 114.991 -177.74 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 33.2 t70 -67.04 -1.12 3.77 Favored 'General case' 0 C--N 1.389 2.31 0 O-C-N 124.737 1.273 . . . . 0.0 114.267 -176.428 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 43.4 m . . . . . 0 C--N 1.4 2.774 0 O-C-N 123.982 0.801 . . . . 0.0 112.299 179.471 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 11.3 tp . . . . . 0 N--CA 1.489 1.516 0 CA-C-O 118.686 -0.673 . . . . 0.0 112.059 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 19.5 t-80 -58.36 -38.58 77.54 Favored 'General case' 0 C--N 1.384 2.088 0 O-C-N 125.051 1.469 . . . . 0.0 109.622 179.142 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 36.7 mt-30 . . . . . 0 C--N 1.377 1.767 0 O-C-N 125.392 1.682 . . . . 0.0 113.231 179.495 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 12.1 tp . . . . . 0 N--CA 1.491 1.591 0 CA-C-O 118.75 -0.643 . . . . 0.0 112.684 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 29.6 mt-30 -81.17 -48.57 11.93 Favored 'General case' 0 C--N 1.385 2.137 0 O-C-N 124.902 1.376 . . . . 0.0 114.054 -178.052 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 36.9 t70 -67.63 -4.12 10.98 Favored 'General case' 0 C--N 1.384 2.105 0 O-C-N 124.83 1.331 . . . . 0.0 113.599 -177.591 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 7.8 p . . . . . 0 C--N 1.391 2.373 0 O-C-N 124.499 1.125 . . . . 0.0 111.162 179.809 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 12.3 tp . . . . . 0 N--CA 1.484 1.237 0 CA-C-O 118.375 -0.822 . . . . 0.0 112.997 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 32.2 t-80 -78.78 -45.72 20.38 Favored 'General case' 0 C--N 1.384 2.08 0 O-C-N 125.188 1.555 . . . . 0.0 109.208 179.172 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 52.4 mt-30 . . . . . 0 C--N 1.379 1.852 0 O-C-N 125.205 1.566 . . . . 0.0 111.565 178.741 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.486 1.349 0 N-CA-C 113.97 1.1 . . . . 0.0 113.97 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 12.7 mm-40 -81.31 -39.86 24.53 Favored 'General case' 0 C--N 1.386 2.168 0 O-C-N 124.897 1.373 . . . . 0.0 113.959 -177.341 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.1 t0 -68.42 -38.44 81.23 Favored 'General case' 0 C--N 1.383 2.05 0 O-C-N 125.042 1.464 . . . . 0.0 110.977 -179.552 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 7.5 m . . . . . 0 C--N 1.377 1.797 0 O-C-N 125.229 1.581 . . . . 0.0 111.79 -179.362 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.486 1.37 0 CA-C-O 118.981 -0.533 . . . . 0.0 112.312 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 52.1 t-80 -66.55 -44.16 83.12 Favored 'General case' 0 C--N 1.384 2.075 0 O-C-N 124.954 1.409 . . . . 0.0 110.994 -179.531 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 11.9 mm-40 . . . . . 0 C--N 1.381 1.973 0 O-C-N 125.078 1.486 . . . . 0.0 111.534 179.79 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.48 1.07 0 CA-C-O 119.603 -0.237 . . . . 0.0 111.407 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 11.8 mm-40 -81.83 -56.05 4.23 Favored 'General case' 0 C--N 1.381 1.96 0 O-C-N 125.104 1.502 . . . . 0.0 114.324 -177.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 14.9 t70 -67.06 -1.93 4.83 Favored 'General case' 0 C--N 1.387 2.229 0 N-CA-C 114.505 1.298 . . . . 0.0 114.505 -176.621 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 73.5 m . . . . . 0 C--N 1.401 2.831 0 CA-C-O 118.039 -0.981 . . . . 0.0 110.506 178.582 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.245 0.844 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 53.9 t60 -76.52 -29.98 56.99 Favored 'General case' 0 C--N 1.38 1.915 0 O-C-N 125.238 1.586 . . . . 0.0 111.073 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 68.3 mttm -70.7 -50.74 33.17 Favored 'General case' 0 C--N 1.384 2.103 0 O-C-N 125.026 1.454 . . . . 0.0 113.383 -179.021 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' MK8 . . . . . 0.599 ' O ' ' HDA' ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -66.04 -52.44 49.11 Favored 'General case' 0 C--N 1.395 2.582 0 CA-C-N 114.602 -1.181 . . . . 0.0 110.831 -179.777 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 25.0 m80 -52.12 -31.1 29.38 Favored 'General case' 0 C--N 1.391 2.394 0 O-C-N 124.724 1.265 . . . . 0.0 111.069 179.241 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 8.3 mm-40 -70.11 -61.97 1.57 Allowed 'General case' 0 C--N 1.378 1.835 0 O-C-N 125.414 1.696 . . . . 0.0 114.867 -178.598 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' MK8 . . . . . 0.599 ' HDA' ' O ' ' A' ' 3' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -64.07 -41.71 97.25 Favored 'General case' 0 C--N 1.383 2.06 0 C-N-CA 124.661 1.184 . . . . 0.0 113.443 -177.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 13.7 mm-40 -80.96 -39.15 26.49 Favored 'General case' 0 C--N 1.386 2.16 0 O-C-N 124.844 1.34 . . . . 0.0 113.032 -177.741 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 37.5 t70 -68.38 -42.61 78.87 Favored 'General case' 0 C--N 1.382 2.021 0 O-C-N 125.025 1.453 . . . . 0.0 110.531 -179.806 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 7.2 m -82.93 9.99 8.83 Favored 'General case' 0 C--N 1.377 1.78 0 O-C-N 125.207 1.567 . . . . 0.0 111.001 -179.76 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.339 0.114 0 O-C-N 121.997 -0.439 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.246 0.913 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 45.3 t60 -76.64 -26.56 55.02 Favored 'General case' 0 C--N 1.379 1.867 0 O-C-N 125.364 1.665 . . . . 0.0 110.895 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 68.3 mttm -71.0 -46.31 62.47 Favored 'General case' 0 C--N 1.384 2.101 0 O-C-N 124.901 1.375 . . . . 0.0 113.822 -179.369 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' MK8 . . . . . 0.444 ' O ' ' HB2' ' A' ' 6' ' ' GLN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.426 ' HA ' ' HG ' ' A' ' 7' ' ' MK8 . 11.4 tp -53.24 -29.92 35.29 Favored 'General case' 0 C--N 1.395 2.559 0 CA-C-N 114.357 -1.292 . . . . 0.0 112.323 -177.416 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 11.8 t-80 -62.27 -41.93 98.9 Favored 'General case' 0 C--N 1.385 2.12 0 O-C-N 125.181 1.551 . . . . 0.0 108.714 178.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . 0.444 ' HB2' ' O ' ' A' ' 3' ' ' MK8 . 12.2 mm-40 -65.82 -54.5 25.99 Favored 'General case' 0 C--N 1.375 1.706 0 O-C-N 125.356 1.66 . . . . 0.0 113.076 179.118 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' MK8 . . . . . 0.426 ' HG ' ' HA ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 11.7 tp -63.91 -30.83 71.88 Favored 'General case' 0 C--N 1.386 2.16 0 CA-C-N 114.185 -1.37 . . . . 0.0 112.18 -178.837 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 14.3 mt-30 -81.61 -52.78 6.84 Favored 'General case' 0 C--N 1.385 2.151 0 O-C-N 124.939 1.4 . . . . 0.0 114.233 -178.22 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 37.7 t70 -67.51 -24.85 65.61 Favored 'General case' 0 C--N 1.387 2.225 0 O-C-N 124.641 1.213 . . . . 0.0 113.285 -177.628 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 21.4 m -83.22 34.72 0.47 Allowed 'General case' 0 C--N 1.383 2.033 0 O-C-N 124.55 1.156 . . . . 0.0 113.085 -178.6 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.333 -0.138 0 O-C-N 119.466 -2.021 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.246 0.87 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 24.9 t-80 -76.88 -30.0 56.04 Favored 'General case' 0 C--N 1.378 1.839 0 O-C-N 125.286 1.616 . . . . 0.0 111.469 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 61.9 mttp -70.83 -39.65 72.88 Favored 'General case' 0 C--N 1.385 2.127 0 O-C-N 125.065 1.478 . . . . 0.0 112.089 -179.781 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' MK8 . . . . . 0.648 ' HDA' ' N ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.648 ' N ' ' HDA' ' A' ' 3' ' ' MK8 . 11.1 tp -56.36 -34.38 66.57 Favored 'General case' 0 C--N 1.388 2.251 0 CA-C-N 114.064 -1.425 . . . . 0.0 112.054 -178.315 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 49.9 t-80 -63.73 -42.78 97.83 Favored 'General case' 0 C--N 1.378 1.805 0 O-C-N 125.302 1.626 . . . . 0.0 111.202 -179.304 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 1.3 mt-30 -67.04 -46.26 74.95 Favored 'General case' 0 C--N 1.381 1.966 0 O-C-N 125.184 1.553 . . . . 0.0 113.484 -178.821 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' MK8 . . . . . 0.524 ' HD ' ' O ' ' A' ' 3' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 12.3 tp -64.33 -40.76 96.53 Favored 'General case' 0 C--N 1.387 2.201 0 CA-C-N 114.952 -1.022 . . . . 0.0 112.717 -178.041 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 14.8 mm100 -81.44 -42.31 20.55 Favored 'General case' 0 C--N 1.383 2.054 0 O-C-N 124.891 1.369 . . . . 0.0 113.528 -178.078 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . 0.423 ' HB3' HB1A ' A' ' 7' ' ' MK8 . 38.8 t70 -68.22 -3.92 12.3 Favored 'General case' 0 C--N 1.383 2.04 0 O-C-N 124.962 1.414 . . . . 0.0 111.873 -178.374 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 5.8 t -82.76 -47.07 12.35 Favored 'General case' 0 C--N 1.38 1.91 0 O-C-N 125.156 1.535 . . . . 0.0 111.028 179.42 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.162 0 O-C-N 122.057 -0.402 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.932 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 28.3 t-80 -76.37 -25.2 54.38 Favored 'General case' 0 C--N 1.38 1.928 0 O-C-N 125.242 1.589 . . . . 0.0 110.989 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 96.1 mttt -70.88 -47.85 56.98 Favored 'General case' 0 C--N 1.384 2.094 0 O-C-N 124.908 1.38 . . . . 0.0 113.703 -179.393 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' MK8 . . . . . 0.436 ' O ' ' HB2' ' A' ' 6' ' ' GLN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 12.0 tp -51.62 -35.58 42.37 Favored 'General case' 0 C--N 1.396 2.599 0 CA-C-N 114.279 -1.328 . . . . 0.0 111.975 -177.553 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 51.0 t60 -59.25 -40.59 86.46 Favored 'General case' 0 C--N 1.384 2.107 0 O-C-N 125.146 1.529 . . . . 0.0 109.377 179.017 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . 0.436 ' HB2' ' O ' ' A' ' 3' ' ' MK8 . 51.4 mt-30 -66.65 -54.1 26.83 Favored 'General case' 0 C--N 1.378 1.814 0 O-C-N 125.367 1.667 . . . . 0.0 112.586 179.228 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 10.1 tp -63.85 -35.05 79.36 Favored 'General case' 0 C--N 1.387 2.219 0 CA-C-N 114.292 -1.322 . . . . 0.0 113.051 -177.606 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 11.9 mm-40 -81.31 -48.8 11.52 Favored 'General case' 0 C--N 1.385 2.12 0 O-C-N 124.885 1.366 . . . . 0.0 114.292 -177.625 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 36.5 t70 -67.7 -8.38 34.68 Favored 'General case' 0 C--N 1.383 2.052 0 O-C-N 124.732 1.27 . . . . 0.0 113.983 -177.402 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 12.9 p -82.38 -93.25 0.06 Allowed 'General case' 0 C--N 1.392 2.438 0 O-C-N 124.521 1.138 . . . . 0.0 111.833 -179.826 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.35 0.621 0 CA-C-N 120.695 1.589 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.962 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 28.1 m-70 -76.95 -32.2 57.14 Favored 'General case' 0 C--N 1.377 1.781 0 O-C-N 125.391 1.682 . . . . 0.0 111.975 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.576 ' O ' ' HB2' ' A' ' 5' ' ' HIS . 68.2 mttm -71.25 -43.8 66.54 Favored 'General case' 0 C--N 1.384 2.102 0 O-C-N 124.813 1.32 . . . . 0.0 114.032 -179.237 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' MK8 . . . . . 0.463 ' O ' ' HB2' ' A' ' 6' ' ' GLN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 10.5 tp -48.36 -30.48 4.99 Favored 'General case' 0 C--N 1.396 2.592 0 CA-C-N 114.459 -1.246 . . . . 0.0 112.618 -177.268 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . 0.576 ' HB2' ' O ' ' A' ' 2' ' ' LYS . 4.7 m80 -65.65 -43.78 88.36 Favored 'General case' 0 C--N 1.384 2.066 0 O-C-N 125.364 1.665 . . . . 0.0 109.035 178.18 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . 0.463 ' HB2' ' O ' ' A' ' 3' ' ' MK8 . 10.1 mm100 -61.35 -60.03 4.35 Favored 'General case' 0 C--N 1.374 1.657 0 O-C-N 125.386 1.679 . . . . 0.0 113.152 179.776 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 10.2 tp -63.67 -38.22 90.29 Favored 'General case' 0 C--N 1.386 2.166 0 C-N-CA 124.574 1.15 . . . . 0.0 113.58 -177.271 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 87.9 mt-30 -81.48 -37.45 27.92 Favored 'General case' 0 C--N 1.385 2.148 0 O-C-N 124.787 1.305 . . . . 0.0 113.728 -177.386 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.0 t0 -68.1 -29.29 68.19 Favored 'General case' 0 C--N 1.383 2.053 0 O-C-N 125.051 1.469 . . . . 0.0 110.396 -179.721 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 89.5 p -83.07 -14.84 52.96 Favored 'General case' 0 C--N 1.379 1.856 0 O-C-N 125.374 1.671 . . . . 0.0 110.473 179.233 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.333 -0.112 0 CA-C-N 116.75 -0.205 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.246 0.91 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 23.3 t-80 -76.66 -35.68 57.82 Favored 'General case' 0 C--N 1.381 1.965 0 O-C-N 125.343 1.652 . . . . 0.0 111.788 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 20.2 pttp -70.88 -32.92 70.05 Favored 'General case' 0 C--N 1.391 2.391 0 N-CA-C 114.779 1.4 . . . . 0.0 114.779 -178.237 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.606 ' HA ' ' HG ' ' A' ' 7' ' ' MK8 . 13.1 tp -50.19 -25.66 3.83 Favored 'General case' 0 C--N 1.395 2.544 0 CA-C-N 114.345 -1.298 . . . . 0.0 112.581 -176.859 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 30.2 t-80 -69.58 -43.01 73.71 Favored 'General case' 0 C--N 1.381 1.938 0 O-C-N 125.444 1.715 . . . . 0.0 108.892 179.109 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 9.1 mm-40 -65.78 -44.34 86.05 Favored 'General case' 0 C--N 1.375 1.707 0 O-C-N 125.29 1.619 . . . . 0.0 112.95 179.587 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' MK8 . . . . . 0.606 ' HG ' ' HA ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 11.1 tp -63.33 -39.17 93.82 Favored 'General case' 0 C--N 1.382 2.009 0 CA-C-N 113.903 -1.499 . . . . 0.0 114.207 -176.824 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 79.4 mt-30 -81.76 -36.38 28.57 Favored 'General case' 0 C--N 1.388 2.25 0 N-CA-C 114.646 1.35 . . . . 0.0 114.646 -177.616 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.3 t70 -68.09 -28.86 67.72 Favored 'General case' 0 C--N 1.384 2.091 0 O-C-N 124.895 1.372 . . . . 0.0 111.35 -178.896 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 4.5 m -82.77 -163.12 0.67 Allowed 'General case' 0 C--N 1.378 1.821 0 O-C-N 125.167 1.542 . . . . 0.0 108.768 179.509 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.339 0.129 0 CA-C-N 119.575 1.08 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.936 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 40.6 m-70 -76.93 -29.92 55.87 Favored 'General case' 0 C--N 1.379 1.852 0 O-C-N 125.319 1.637 . . . . 0.0 112.238 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 68.5 mttm -70.91 -41.56 71.09 Favored 'General case' 0 C--N 1.384 2.067 0 O-C-N 124.954 1.409 . . . . 0.0 112.844 -179.539 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' MK8 . . . . . 0.478 ' HDA' ' C ' ' A' ' 3' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.66 ' HA ' ' HG ' ' A' ' 7' ' ' MK8 . 14.0 tp -47.65 -26.13 1.41 Allowed 'General case' 0 C--N 1.394 2.51 0 C-N-CA 125.061 1.344 . . . . 0.0 112.879 -177.283 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 46.4 t-80 -69.32 -46.56 66.82 Favored 'General case' 0 C--N 1.384 2.082 0 O-C-N 125.239 1.587 . . . . 0.0 109.323 179.344 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 55.7 mt-30 -62.56 -41.41 98.9 Favored 'General case' 0 C--N 1.381 1.957 0 O-C-N 125.12 1.513 . . . . 0.0 111.883 178.85 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' MK8 . . . . . 0.66 ' HG ' ' HA ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 13.1 tp -63.61 -34.1 77.09 Favored 'General case' 0 C--N 1.384 2.079 0 CA-C-N 113.842 -1.526 . . . . 0.0 112.103 -178.33 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 12.5 mm-40 -81.76 -55.99 4.27 Favored 'General case' 0 C--N 1.381 1.975 0 O-C-N 125.107 1.505 . . . . 0.0 114.991 -177.74 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 33.2 t70 -67.04 -1.12 3.77 Favored 'General case' 0 C--N 1.389 2.31 0 O-C-N 124.737 1.273 . . . . 0.0 114.267 -176.428 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 43.4 m -82.81 -89.33 0.09 Allowed 'General case' 0 C--N 1.4 2.774 0 O-C-N 123.982 0.801 . . . . 0.0 112.299 179.471 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.354 0.789 0 CA-C-N 120.607 1.549 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.246 0.896 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 21.7 t-80 -76.61 -26.31 54.83 Favored 'General case' 0 C--N 1.38 1.904 0 O-C-N 125.264 1.602 . . . . 0.0 111.124 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 66.9 mttm -71.06 -46.62 61.63 Favored 'General case' 0 C--N 1.384 2.107 0 O-C-N 124.823 1.327 . . . . 0.0 113.719 -179.347 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 11.3 tp -54.66 -37.66 65.98 Favored 'General case' 0 C--N 1.395 2.564 0 CA-C-N 114.374 -1.285 . . . . 0.0 112.059 -177.349 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 19.5 t-80 -58.36 -38.58 77.54 Favored 'General case' 0 C--N 1.384 2.088 0 O-C-N 125.051 1.469 . . . . 0.0 109.622 179.142 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 36.7 mt-30 -69.08 -50.53 47.45 Favored 'General case' 0 C--N 1.377 1.767 0 O-C-N 125.392 1.682 . . . . 0.0 113.231 179.495 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 12.1 tp -64.16 -34.53 78.28 Favored 'General case' 0 C--N 1.388 2.261 0 CA-C-N 114.59 -1.186 . . . . 0.0 112.684 -178.28 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 29.6 mt-30 -81.17 -48.57 11.93 Favored 'General case' 0 C--N 1.385 2.137 0 O-C-N 124.902 1.376 . . . . 0.0 114.054 -178.052 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 36.9 t70 -67.63 -4.12 10.98 Favored 'General case' 0 C--N 1.384 2.105 0 O-C-N 124.83 1.331 . . . . 0.0 113.599 -177.591 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 7.8 p -82.29 -107.68 0.03 OUTLIER 'General case' 0 C--N 1.391 2.373 0 O-C-N 124.499 1.125 . . . . 0.0 111.162 179.809 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.356 0.869 0 CA-C-N 121.47 1.941 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.246 0.89 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 22.5 t-80 -76.81 -30.2 56.3 Favored 'General case' 0 C--N 1.379 1.872 0 O-C-N 125.304 1.627 . . . . 0.0 111.09 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 68.5 mttm -70.56 -39.22 74.07 Favored 'General case' 0 C--N 1.382 2.001 0 O-C-N 125.099 1.499 . . . . 0.0 112.727 -179.344 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' MK8 . . . . . 0.483 ' HDA' ' C ' ' A' ' 3' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.645 ' HA ' ' HG ' ' A' ' 7' ' ' MK8 . 12.3 tp -49.93 -16.08 0.25 Allowed 'General case' 0 C--N 1.395 2.572 0 C-N-CA 124.928 1.291 . . . . 0.0 112.997 -177.349 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 32.2 t-80 -78.78 -45.72 20.38 Favored 'General case' 0 C--N 1.384 2.08 0 O-C-N 125.188 1.555 . . . . 0.0 109.208 179.172 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 52.4 mt-30 -63.46 -38.96 93.14 Favored 'General case' 0 C--N 1.379 1.852 0 O-C-N 125.205 1.566 . . . . 0.0 111.565 178.741 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' MK8 . . . . . 0.645 ' HG ' ' HA ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -64.23 -39.76 94.64 Favored 'General case' 0 C--N 1.38 1.934 0 CA-C-N 113.852 -1.522 . . . . 0.0 113.97 -177.228 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 12.7 mm-40 -81.31 -39.86 24.53 Favored 'General case' 0 C--N 1.386 2.168 0 O-C-N 124.897 1.373 . . . . 0.0 113.959 -177.341 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.1 t0 -68.42 -38.44 81.23 Favored 'General case' 0 C--N 1.383 2.05 0 O-C-N 125.042 1.464 . . . . 0.0 110.977 -179.552 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 7.5 m -82.96 14.7 3.14 Favored 'General case' 0 C--N 1.377 1.797 0 O-C-N 125.229 1.581 . . . . 0.0 111.79 -179.362 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.336 -0.013 0 O-C-N 121.634 -0.667 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.246 0.879 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 25.6 t-80 -76.64 -28.44 56.04 Favored 'General case' 0 C--N 1.38 1.905 0 O-C-N 125.17 1.544 . . . . 0.0 111.309 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 96.0 mttt -71.01 -44.02 66.76 Favored 'General case' 0 C--N 1.384 2.091 0 O-C-N 124.932 1.395 . . . . 0.0 112.965 -179.634 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' MK8 . . . . . 0.638 ' O ' ' HGA' ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.496 ' HA ' ' HG ' ' A' ' 7' ' ' MK8 . 0.4 OUTLIER -51.0 -33.9 26.83 Favored 'General case' 0 C--N 1.385 2.146 0 CA-C-N 113.714 -1.585 . . . . 0.0 112.312 -177.653 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 52.1 t-80 -66.55 -44.16 83.12 Favored 'General case' 0 C--N 1.384 2.075 0 O-C-N 124.954 1.409 . . . . 0.0 110.994 -179.531 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 11.9 mm-40 -66.58 -37.91 85.92 Favored 'General case' 0 C--N 1.381 1.973 0 O-C-N 125.078 1.486 . . . . 0.0 111.534 179.79 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' MK8 . . . . . 0.638 ' HGA' ' O ' ' A' ' 3' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -63.55 -36.78 84.93 Favored 'General case' 0 C--N 1.382 2.012 0 CA-C-N 113.394 -1.73 . . . . 0.0 111.407 -178.797 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 11.8 mm-40 -81.83 -56.05 4.23 Favored 'General case' 0 C--N 1.381 1.96 0 O-C-N 125.104 1.502 . . . . 0.0 114.324 -177.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 14.9 t70 -67.06 -1.93 4.83 Favored 'General case' 0 C--N 1.387 2.229 0 N-CA-C 114.505 1.298 . . . . 0.0 114.505 -176.621 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 73.5 m -82.23 -114.66 0.02 OUTLIER 'General case' 0 C--N 1.401 2.831 0 CA-C-O 118.039 -0.981 . . . . 0.0 110.506 178.582 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.36 1.045 0 CA-C-N 122.057 2.208 . . . . 0.0 . . . . . . . . . . 0 0 . 1 stop_ save_