data_6qtf_residue ############################ # Computer software used # ############################ 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 6qtf _Structure_validation_residue.Date_analyzed 2019-09-06 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 6.1 mt . . . . . 0 C--O 1.231 0.1 0 N-CA-C 108.822 -0.807 . . . . 0.0 108.822 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 89.74 -21.83 27.93 Favored Glycine 0 CA--C 1.527 0.838 0 N-CA-C 108.316 -1.914 . . . . 0.0 108.316 -177.405 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -59.95 -34.37 73.17 Favored 'General case' 0 C--N 1.347 0.47 0 N-CA-C 111.907 0.336 . . . . 0.0 111.907 179.492 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--O 1.219 -0.501 0 CA-C-O 117.992 -1.004 . . . . 0.0 110.488 179.931 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 CA--C 1.527 0.084 0 N-CA-C 108.518 -0.919 . . . . 0.0 108.518 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 86.58 -20.03 25.35 Favored Glycine 0 CA--C 1.529 0.942 0 N-CA-C 108.38 -1.888 . . . . 0.0 108.38 -177.3 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.71 -35.42 79.66 Favored 'General case' 0 C--N 1.347 0.476 0 N-CA-C 112.406 0.521 . . . . 0.0 112.406 179.699 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' THR . . . . . 0.458 ' H ' ' HG1' ' A' ' 5' ' ' THR . 5.4 p . . . . . 0 C--O 1.219 -0.503 0 CA-C-O 118.035 -0.983 . . . . 0.0 110.555 -179.946 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 8.3 mp . . . . . 0 N--CA 1.461 0.122 0 N-CA-C 108.555 -0.905 . . . . 0.0 108.555 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 87.62 -19.29 33.56 Favored Glycine 0 CA--C 1.528 0.898 0 N-CA-C 108.312 -1.915 . . . . 0.0 108.312 -177.212 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -61.64 -35.05 76.82 Favored 'General case' 0 C--N 1.346 0.428 0 N-CA-C 112.321 0.489 . . . . 0.0 112.321 179.742 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 1.1 p . . . . . 0 C--O 1.22 -0.478 0 CA-C-O 118.054 -0.974 . . . . 0.0 110.486 179.989 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 5.2 mt . . . . . 0 N--CA 1.461 0.097 0 N-CA-C 108.63 -0.878 . . . . 0.0 108.63 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 87.99 -20.08 30.85 Favored Glycine 0 CA--C 1.529 0.927 0 N-CA-C 108.382 -1.887 . . . . 0.0 108.382 -177.33 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.5 -35.63 79.97 Favored 'General case' 0 C--N 1.346 0.451 0 N-CA-C 112.384 0.513 . . . . 0.0 112.384 179.748 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 87.9 m . . . . . 0 C--O 1.22 -0.451 0 CA-C-O 117.964 -1.017 . . . . 0.0 110.568 179.991 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 2.4 tp . . . . . 0 N--CA 1.461 0.084 0 N-CA-C 108.449 -0.945 . . . . 0.0 108.449 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 87.1 -18.71 34.65 Favored Glycine 0 CA--C 1.528 0.895 0 N-CA-C 108.316 -1.914 . . . . 0.0 108.316 -177.171 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.29 -35.22 78.35 Favored 'General case' 0 C--N 1.346 0.45 0 N-CA-C 112.529 0.566 . . . . 0.0 112.529 179.818 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' THR . . . . . 0.478 ' CG2' ' O ' ' A' ' 5' ' ' THR . 1.3 t . . . . . 0 C--O 1.22 -0.459 0 CA-C-O 118.077 -0.963 . . . . 0.0 110.507 -179.863 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 14.7 mt . . . . . 0 C--O 1.232 0.143 0 N-CA-C 108.45 -0.945 . . . . 0.0 108.45 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 90.99 -19.66 44.62 Favored Glycine 0 CA--C 1.527 0.833 0 N-CA-C 107.99 -2.044 . . . . 0.0 107.99 -177.226 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -58.99 -32.81 70.02 Favored 'General case' 0 C--N 1.346 0.437 0 N-CA-C 111.899 0.333 . . . . 0.0 111.899 179.482 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' THR . . . . . 0.454 ' OXT' ' CG2' ' A' ' 5' ' ' THR . 5.1 t . . . . . 0 C--O 1.22 -0.456 0 CA-C-O 117.998 -1.001 . . . . 0.0 110.529 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 9.3 mp . . . . . 0 C--O 1.231 0.108 0 N-CA-C 108.684 -0.858 . . . . 0.0 108.684 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 90.04 -21.77 29.2 Favored Glycine 0 CA--C 1.528 0.849 0 N-CA-C 108.109 -1.996 . . . . 0.0 108.109 -177.361 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -58.65 -33.12 69.73 Favored 'General case' 0 C--N 1.347 0.457 0 N-CA-C 111.787 0.292 . . . . 0.0 111.787 179.373 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 6.2 m . . . . . 0 C--O 1.219 -0.521 0 CA-C-O 118.049 -0.977 . . . . 0.0 110.635 179.859 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.2 tp . . . . . 0 C--O 1.23 0.067 0 N-CA-C 108.542 -0.91 . . . . 0.0 108.542 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 87.6 -19.49 32.45 Favored Glycine 0 CA--C 1.528 0.869 0 N-CA-C 108.166 -1.974 . . . . 0.0 108.166 -177.176 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -60.4 -34.14 73.49 Favored 'General case' 0 C--N 1.347 0.491 0 N-CA-C 112.136 0.421 . . . . 0.0 112.136 179.621 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.219 -0.511 0 CA-C-O 118.032 -0.985 . . . . 0.0 110.577 -179.944 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 9.8 mp . . . . . 0 N--CA 1.461 0.076 0 N-CA-C 108.52 -0.918 . . . . 0.0 108.52 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 87.57 -19.41 32.74 Favored Glycine 0 CA--C 1.529 0.947 0 N-CA-C 108.29 -1.924 . . . . 0.0 108.29 -177.211 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -61.34 -34.91 76.05 Favored 'General case' 0 C--N 1.346 0.42 0 N-CA-C 112.251 0.463 . . . . 0.0 112.251 179.715 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--O 1.22 -0.464 0 CA-C-O 117.985 -1.007 . . . . 0.0 110.551 179.956 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.4 tt . . . . . 0 N--CA 1.461 0.104 0 N-CA-C 108.715 -0.846 . . . . 0.0 108.715 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 89.12 -23.29 18.65 Favored Glycine 0 CA--C 1.53 0.991 0 N-CA-C 108.221 -1.951 . . . . 0.0 108.221 -177.234 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -59.61 -34.09 72.32 Favored 'General case' 0 C--N 1.346 0.45 0 N-CA-C 111.965 0.358 . . . . 0.0 111.965 179.358 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 7.7 p . . . . . 0 C--O 1.221 -0.406 0 CA-C-O 117.95 -1.024 . . . . 0.0 110.512 -179.998 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 71.5 mt . . . . . 0 C--O 1.231 0.111 0 N-CA-C 108.924 -0.769 . . . . 0.0 108.924 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 90.32 -22.0 28.96 Favored Glycine 0 CA--C 1.529 0.91 0 N-CA-C 108.48 -1.848 . . . . 0.0 108.48 -177.348 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.26 -35.3 78.54 Favored 'General case' 0 CA--C 1.537 0.444 0 N-CA-C 112.274 0.472 . . . . 0.0 112.274 179.535 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--O 1.219 -0.523 0 CA-C-O 118.057 -0.973 . . . . 0.0 110.496 179.932 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 96.1 mt . . . . . 0 N--CA 1.461 0.095 0 N-CA-C 108.468 -0.938 . . . . 0.0 108.468 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 87.63 -19.73 31.26 Favored Glycine 0 CA--C 1.529 0.931 0 N-CA-C 108.19 -1.964 . . . . 0.0 108.19 -177.198 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -59.73 -34.57 73.11 Favored 'General case' 0 C--N 1.346 0.426 0 N-CA-C 112.018 0.377 . . . . 0.0 112.018 179.605 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 14.1 p . . . . . 0 C--O 1.219 -0.526 0 CA-C-O 117.973 -1.013 . . . . 0.0 110.533 179.892 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.4 mm? . . . . . 0 C--O 1.231 0.129 0 N-CA-C 108.414 -0.958 . . . . 0.0 108.414 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 87.72 -19.78 31.39 Favored Glycine 0 CA--C 1.529 0.936 0 N-CA-C 108.277 -1.929 . . . . 0.0 108.277 -177.199 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -59.77 -33.74 72.09 Favored 'General case' 0 C--N 1.346 0.436 0 N-CA-C 112.057 0.392 . . . . 0.0 112.057 179.567 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--O 1.22 -0.448 0 CA-C-O 117.99 -1.005 . . . . 0.0 110.487 -179.94 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . 0.572 ' CD2' ' H ' ' A' ' 2' ' ' LEU . 0.1 OUTLIER . . . . . 0 N--CA 1.462 0.139 0 N-CA-C 108.764 -0.828 . . . . 0.0 108.764 . . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 89.77 -21.61 29.11 Favored Glycine 0 CA--C 1.529 0.955 0 N-CA-C 108.354 -1.898 . . . . 0.0 108.354 -177.43 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -60.96 -34.75 75.24 Favored 'General case' 0 C--N 1.347 0.465 0 N-CA-C 112.139 0.422 . . . . 0.0 112.139 179.594 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 10.0 t . . . . . 0 C--O 1.22 -0.47 0 CA-C-O 118.022 -0.99 . . . . 0.0 110.595 -179.97 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . 0.483 ' CD1' ' O ' ' A' ' 2' ' ' LEU . 2.4 tm? . . . . . 0 N--CA 1.462 0.15 0 N-CA-C 108.101 -1.074 . . . . 0.0 108.101 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 86.71 -19.31 29.73 Favored Glycine 0 CA--C 1.528 0.846 0 N-CA-C 108.682 -1.767 . . . . 0.0 108.682 -177.452 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.56 -36.5 82.86 Favored 'General case' 0 CA--C 1.537 0.468 0 N-CA-C 112.398 0.518 . . . . 0.0 112.398 -179.928 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 9.8 t . . . . . 0 C--O 1.22 -0.456 0 CA-C-O 117.904 -1.046 . . . . 0.0 110.491 179.882 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' DCY . . . . . 0.68 ' SG ' ' N ' ' A' ' 2' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.68 ' N ' ' SG ' ' A' ' 1' ' ' DCY . 6.1 mt -58.49 69.12 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.264 0 N-CA-C 108.822 -0.807 . . . . 0.0 108.822 179.038 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.679 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 89.74 -21.83 27.93 Favored Glycine 0 CA--C 1.527 0.838 0 N-CA-C 108.316 -1.914 . . . . 0.0 108.316 -177.405 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -59.95 -34.37 73.17 Favored 'General case' 0 C--N 1.347 0.47 0 N-CA-C 111.907 0.336 . . . . 0.0 111.907 179.492 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--O 1.219 -0.501 0 CA-C-O 117.992 -1.004 . . . . 0.0 110.488 179.931 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' DCY . . . . . 0.709 ' SG ' ' N ' ' A' ' 2' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.709 ' N ' ' SG ' ' A' ' 1' ' ' DCY . 1.0 OUTLIER -56.96 70.08 0.0 OUTLIER 'General case' 0 C--N 1.332 -0.178 0 N-CA-C 108.518 -0.919 . . . . 0.0 108.518 178.671 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.707 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 86.58 -20.03 25.35 Favored Glycine 0 CA--C 1.529 0.942 0 N-CA-C 108.38 -1.888 . . . . 0.0 108.38 -177.3 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.71 -35.42 79.66 Favored 'General case' 0 C--N 1.347 0.476 0 N-CA-C 112.406 0.521 . . . . 0.0 112.406 179.699 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.458 ' H ' ' HG1' ' A' ' 5' ' ' THR . 5.4 p . . . . . 0 C--O 1.219 -0.503 0 CA-C-O 118.035 -0.983 . . . . 0.0 110.555 -179.946 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' DCY . . . . . 0.739 ' SG ' ' N ' ' A' ' 2' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.739 ' N ' ' SG ' ' A' ' 1' ' ' DCY . 8.3 mp -59.16 68.5 0.01 OUTLIER 'General case' 0 C--N 1.331 -0.215 0 N-CA-C 108.555 -0.905 . . . . 0.0 108.555 178.753 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.677 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 87.62 -19.29 33.56 Favored Glycine 0 CA--C 1.528 0.898 0 N-CA-C 108.312 -1.915 . . . . 0.0 108.312 -177.212 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -61.64 -35.05 76.82 Favored 'General case' 0 C--N 1.346 0.428 0 N-CA-C 112.321 0.489 . . . . 0.0 112.321 179.742 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 1.1 p . . . . . 0 C--O 1.22 -0.478 0 CA-C-O 118.054 -0.974 . . . . 0.0 110.486 179.989 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' DCY . . . . . 0.702 ' SG ' ' N ' ' A' ' 2' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.702 ' N ' ' SG ' ' A' ' 1' ' ' DCY . 5.2 mt -58.04 69.44 0.0 OUTLIER 'General case' 0 C--N 1.331 -0.225 0 N-CA-C 108.63 -0.878 . . . . 0.0 108.63 178.913 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.693 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 87.99 -20.08 30.85 Favored Glycine 0 CA--C 1.529 0.927 0 N-CA-C 108.382 -1.887 . . . . 0.0 108.382 -177.33 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.5 -35.63 79.97 Favored 'General case' 0 C--N 1.346 0.451 0 N-CA-C 112.384 0.513 . . . . 0.0 112.384 179.748 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 87.9 m . . . . . 0 C--O 1.22 -0.451 0 CA-C-O 117.964 -1.017 . . . . 0.0 110.568 179.991 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' DCY . . . . . 0.749 ' SG ' ' N ' ' A' ' 2' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.749 ' N ' ' SG ' ' A' ' 1' ' ' DCY . 2.4 tp -59.05 68.36 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.173 0 N-CA-C 108.449 -0.945 . . . . 0.0 108.449 178.662 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.678 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 87.1 -18.71 34.65 Favored Glycine 0 CA--C 1.528 0.895 0 N-CA-C 108.316 -1.914 . . . . 0.0 108.316 -177.171 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.29 -35.22 78.35 Favored 'General case' 0 C--N 1.346 0.45 0 N-CA-C 112.529 0.566 . . . . 0.0 112.529 179.818 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.478 ' CG2' ' O ' ' A' ' 5' ' ' THR . 1.3 t . . . . . 0 C--O 1.22 -0.459 0 CA-C-O 118.077 -0.963 . . . . 0.0 110.507 -179.863 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' DCY . . . . . 0.769 ' SG ' ' N ' ' A' ' 2' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.769 ' N ' ' SG ' ' A' ' 1' ' ' DCY . 14.7 mt -63.78 66.1 0.02 OUTLIER 'General case' 0 C--N 1.33 -0.273 0 N-CA-C 108.45 -0.945 . . . . 0.0 108.45 178.931 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.602 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 90.99 -19.66 44.62 Favored Glycine 0 CA--C 1.527 0.833 0 N-CA-C 107.99 -2.044 . . . . 0.0 107.99 -177.226 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -58.99 -32.81 70.02 Favored 'General case' 0 C--N 1.346 0.437 0 N-CA-C 111.899 0.333 . . . . 0.0 111.899 179.482 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.454 ' OXT' ' CG2' ' A' ' 5' ' ' THR . 5.1 t . . . . . 0 C--O 1.22 -0.456 0 CA-C-O 117.998 -1.001 . . . . 0.0 110.529 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' DCY . . . . . 0.716 ' SG ' ' N ' ' A' ' 2' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.716 ' N ' ' SG ' ' A' ' 1' ' ' DCY . 9.3 mp -60.65 68.62 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.259 0 N-CA-C 108.684 -0.858 . . . . 0.0 108.684 178.883 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.635 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 90.04 -21.77 29.2 Favored Glycine 0 CA--C 1.528 0.849 0 N-CA-C 108.109 -1.996 . . . . 0.0 108.109 -177.361 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -58.65 -33.12 69.73 Favored 'General case' 0 C--N 1.347 0.457 0 N-CA-C 111.787 0.292 . . . . 0.0 111.787 179.373 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 6.2 m . . . . . 0 C--O 1.219 -0.521 0 CA-C-O 118.049 -0.977 . . . . 0.0 110.635 179.859 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' DCY . . . . . 0.749 ' SG ' ' N ' ' A' ' 2' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.749 ' N ' ' SG ' ' A' ' 1' ' ' DCY . 1.2 tp -59.36 68.09 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.24 0 N-CA-C 108.542 -0.91 . . . . 0.0 108.542 178.737 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.67 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 87.6 -19.49 32.45 Favored Glycine 0 CA--C 1.528 0.869 0 N-CA-C 108.166 -1.974 . . . . 0.0 108.166 -177.176 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -60.4 -34.14 73.49 Favored 'General case' 0 C--N 1.347 0.491 0 N-CA-C 112.136 0.421 . . . . 0.0 112.136 179.621 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.219 -0.511 0 CA-C-O 118.032 -0.985 . . . . 0.0 110.577 -179.944 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' DCY . . . . . 0.741 ' SG ' ' N ' ' A' ' 2' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.741 ' N ' ' SG ' ' A' ' 1' ' ' DCY . 9.8 mp -59.18 68.49 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.252 0 N-CA-C 108.52 -0.918 . . . . 0.0 108.52 178.752 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.676 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 87.57 -19.41 32.74 Favored Glycine 0 CA--C 1.529 0.947 0 N-CA-C 108.29 -1.924 . . . . 0.0 108.29 -177.211 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -61.34 -34.91 76.05 Favored 'General case' 0 C--N 1.346 0.42 0 N-CA-C 112.251 0.463 . . . . 0.0 112.251 179.715 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--O 1.22 -0.464 0 CA-C-O 117.985 -1.007 . . . . 0.0 110.551 179.956 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' DCY . . . . . 0.693 ' O ' ' N ' ' A' ' 3' ' ' GLY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.681 ' N ' ' SG ' ' A' ' 1' ' ' DCY . 1.4 tt -57.49 69.94 0.0 OUTLIER 'General case' 0 C--N 1.331 -0.214 0 N-CA-C 108.715 -0.846 . . . . 0.0 108.715 178.87 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.693 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 89.12 -23.29 18.65 Favored Glycine 0 CA--C 1.53 0.991 0 N-CA-C 108.221 -1.951 . . . . 0.0 108.221 -177.234 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -59.61 -34.09 72.32 Favored 'General case' 0 C--N 1.346 0.45 0 N-CA-C 111.965 0.358 . . . . 0.0 111.965 179.358 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.457 ' HG1' ' HA ' ' A' ' 1' ' ' DCY . 7.7 p . . . . . 0 C--O 1.221 -0.406 0 CA-C-O 117.95 -1.024 . . . . 0.0 110.512 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' DCY . . . . . 0.694 ' O ' ' N ' ' A' ' 3' ' ' GLY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.651 ' N ' ' SG ' ' A' ' 1' ' ' DCY . 71.5 mt -57.55 69.71 0.0 OUTLIER 'General case' 0 C--N 1.332 -0.159 0 N-CA-C 108.924 -0.769 . . . . 0.0 108.924 179.087 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.694 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 90.32 -22.0 28.96 Favored Glycine 0 CA--C 1.529 0.91 0 N-CA-C 108.48 -1.848 . . . . 0.0 108.48 -177.348 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.26 -35.3 78.54 Favored 'General case' 0 CA--C 1.537 0.444 0 N-CA-C 112.274 0.472 . . . . 0.0 112.274 179.535 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--O 1.219 -0.523 0 CA-C-O 118.057 -0.973 . . . . 0.0 110.496 179.932 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' DCY . . . . . 0.748 ' SG ' ' N ' ' A' ' 2' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.748 ' N ' ' SG ' ' A' ' 1' ' ' DCY . 96.1 mt -59.52 68.07 0.01 OUTLIER 'General case' 0 C--N 1.331 -0.215 0 N-CA-C 108.468 -0.938 . . . . 0.0 108.468 178.783 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.67 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 87.63 -19.73 31.26 Favored Glycine 0 CA--C 1.529 0.931 0 N-CA-C 108.19 -1.964 . . . . 0.0 108.19 -177.198 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -59.73 -34.57 73.11 Favored 'General case' 0 C--N 1.346 0.426 0 N-CA-C 112.018 0.377 . . . . 0.0 112.018 179.605 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 14.1 p . . . . . 0 C--O 1.219 -0.526 0 CA-C-O 117.973 -1.013 . . . . 0.0 110.533 179.892 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' DCY . . . . . 0.748 ' SG ' ' N ' ' A' ' 2' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.748 ' N ' ' SG ' ' A' ' 1' ' ' DCY . 1.4 mm? -59.94 68.39 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.284 0 N-CA-C 108.414 -0.958 . . . . 0.0 108.414 178.702 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.664 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 87.72 -19.78 31.39 Favored Glycine 0 CA--C 1.529 0.936 0 N-CA-C 108.277 -1.929 . . . . 0.0 108.277 -177.199 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -59.77 -33.74 72.09 Favored 'General case' 0 C--N 1.346 0.436 0 N-CA-C 112.057 0.392 . . . . 0.0 112.057 179.567 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--O 1.22 -0.448 0 CA-C-O 117.99 -1.005 . . . . 0.0 110.487 -179.94 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' DCY . . . . . 0.69 ' O ' ' N ' ' A' ' 3' ' ' GLY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.678 ' N ' ' SG ' ' A' ' 1' ' ' DCY . 0.1 OUTLIER -58.43 69.11 0.0 OUTLIER 'General case' 0 C--N 1.331 -0.196 0 N-CA-C 108.764 -0.828 . . . . 0.0 108.764 179.004 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.69 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 89.77 -21.61 29.11 Favored Glycine 0 CA--C 1.529 0.955 0 N-CA-C 108.354 -1.898 . . . . 0.0 108.354 -177.43 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -60.96 -34.75 75.24 Favored 'General case' 0 C--N 1.347 0.465 0 N-CA-C 112.139 0.422 . . . . 0.0 112.139 179.594 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 10.0 t . . . . . 0 C--O 1.22 -0.47 0 CA-C-O 118.022 -0.99 . . . . 0.0 110.595 -179.97 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' DCY . . . . . 0.711 ' SG ' ' N ' ' A' ' 2' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.711 ' N ' ' SG ' ' A' ' 1' ' ' DCY . 2.4 tm? -58.84 70.39 0.01 OUTLIER 'General case' 0 N--CA 1.462 0.15 0 N-CA-C 108.101 -1.074 . . . . 0.0 108.101 178.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.686 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 86.71 -19.31 29.73 Favored Glycine 0 CA--C 1.528 0.846 0 N-CA-C 108.682 -1.767 . . . . 0.0 108.682 -177.452 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.56 -36.5 82.86 Favored 'General case' 0 CA--C 1.537 0.468 0 N-CA-C 112.398 0.518 . . . . 0.0 112.398 -179.928 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 9.8 t . . . . . 0 C--O 1.22 -0.456 0 CA-C-O 117.904 -1.046 . . . . 0.0 110.491 179.882 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 6.1 mt . . . . . 0 C--O 1.231 0.1 0 N-CA-C 108.822 -0.807 . . . . 0.0 108.822 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 89.74 -21.83 27.93 Favored Glycine 0 CA--C 1.527 0.838 0 N-CA-C 108.316 -1.914 . . . . 0.0 108.316 -177.405 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -59.95 -34.37 73.17 Favored 'General case' 0 C--N 1.347 0.47 0 N-CA-C 111.907 0.336 . . . . 0.0 111.907 179.492 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--O 1.219 -0.501 0 CA-C-O 117.992 -1.004 . . . . 0.0 110.488 179.931 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 CA--C 1.527 0.084 0 N-CA-C 108.518 -0.919 . . . . 0.0 108.518 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 86.58 -20.03 25.35 Favored Glycine 0 CA--C 1.529 0.942 0 N-CA-C 108.38 -1.888 . . . . 0.0 108.38 -177.3 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.71 -35.42 79.66 Favored 'General case' 0 C--N 1.347 0.476 0 N-CA-C 112.406 0.521 . . . . 0.0 112.406 179.699 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 5.4 p . . . . . 0 C--O 1.219 -0.503 0 CA-C-O 118.035 -0.983 . . . . 0.0 110.555 -179.946 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 2' ' ' LEU . . . . . 0.514 HD12 ' N ' ' A' ' 2' ' ' LEU . 8.3 mp . . . . . 0 N--CA 1.461 0.122 0 N-CA-C 108.555 -0.905 . . . . 0.0 108.555 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 87.62 -19.29 33.56 Favored Glycine 0 CA--C 1.528 0.898 0 N-CA-C 108.312 -1.915 . . . . 0.0 108.312 -177.212 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -61.64 -35.05 76.82 Favored 'General case' 0 C--N 1.346 0.428 0 N-CA-C 112.321 0.489 . . . . 0.0 112.321 179.742 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 1.1 p . . . . . 0 C--O 1.22 -0.478 0 CA-C-O 118.054 -0.974 . . . . 0.0 110.486 179.989 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 5.2 mt . . . . . 0 N--CA 1.461 0.097 0 N-CA-C 108.63 -0.878 . . . . 0.0 108.63 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 87.99 -20.08 30.85 Favored Glycine 0 CA--C 1.529 0.927 0 N-CA-C 108.382 -1.887 . . . . 0.0 108.382 -177.33 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.5 -35.63 79.97 Favored 'General case' 0 C--N 1.346 0.451 0 N-CA-C 112.384 0.513 . . . . 0.0 112.384 179.748 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 87.9 m . . . . . 0 C--O 1.22 -0.451 0 CA-C-O 117.964 -1.017 . . . . 0.0 110.568 179.991 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 2.4 tp . . . . . 0 N--CA 1.461 0.084 0 N-CA-C 108.449 -0.945 . . . . 0.0 108.449 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 87.1 -18.71 34.65 Favored Glycine 0 CA--C 1.528 0.895 0 N-CA-C 108.316 -1.914 . . . . 0.0 108.316 -177.171 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.29 -35.22 78.35 Favored 'General case' 0 C--N 1.346 0.45 0 N-CA-C 112.529 0.566 . . . . 0.0 112.529 179.818 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 5' ' ' THR . . . . . 0.478 ' CG2' ' O ' ' A' ' 5' ' ' THR . 1.3 t . . . . . 0 C--O 1.22 -0.459 0 CA-C-O 118.077 -0.963 . . . . 0.0 110.507 -179.863 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 14.7 mt . . . . . 0 C--O 1.232 0.143 0 N-CA-C 108.45 -0.945 . . . . 0.0 108.45 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 90.99 -19.66 44.62 Favored Glycine 0 CA--C 1.527 0.833 0 N-CA-C 107.99 -2.044 . . . . 0.0 107.99 -177.226 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -58.99 -32.81 70.02 Favored 'General case' 0 C--N 1.346 0.437 0 N-CA-C 111.899 0.333 . . . . 0.0 111.899 179.482 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 5' ' ' THR . . . . . 0.696 HG23 ' OXT' ' A' ' 5' ' ' THR . 5.1 t . . . . . 0 C--O 1.22 -0.456 0 CA-C-O 117.998 -1.001 . . . . 0.0 110.529 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 2' ' ' LEU . . . . . 0.416 HD12 ' N ' ' A' ' 2' ' ' LEU . 9.3 mp . . . . . 0 C--O 1.231 0.108 0 N-CA-C 108.684 -0.858 . . . . 0.0 108.684 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 90.04 -21.77 29.2 Favored Glycine 0 CA--C 1.528 0.849 0 N-CA-C 108.109 -1.996 . . . . 0.0 108.109 -177.361 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -58.65 -33.12 69.73 Favored 'General case' 0 C--N 1.347 0.457 0 N-CA-C 111.787 0.292 . . . . 0.0 111.787 179.373 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 6.2 m . . . . . 0 C--O 1.219 -0.521 0 CA-C-O 118.049 -0.977 . . . . 0.0 110.635 179.859 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.2 tp . . . . . 0 C--O 1.23 0.067 0 N-CA-C 108.542 -0.91 . . . . 0.0 108.542 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 87.6 -19.49 32.45 Favored Glycine 0 CA--C 1.528 0.869 0 N-CA-C 108.166 -1.974 . . . . 0.0 108.166 -177.176 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -60.4 -34.14 73.49 Favored 'General case' 0 C--N 1.347 0.491 0 N-CA-C 112.136 0.421 . . . . 0.0 112.136 179.621 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.219 -0.511 0 CA-C-O 118.032 -0.985 . . . . 0.0 110.577 -179.944 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 2' ' ' LEU . . . . . 0.512 HD12 ' N ' ' A' ' 2' ' ' LEU . 9.8 mp . . . . . 0 N--CA 1.461 0.076 0 N-CA-C 108.52 -0.918 . . . . 0.0 108.52 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 87.57 -19.41 32.74 Favored Glycine 0 CA--C 1.529 0.947 0 N-CA-C 108.29 -1.924 . . . . 0.0 108.29 -177.211 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -61.34 -34.91 76.05 Favored 'General case' 0 C--N 1.346 0.42 0 N-CA-C 112.251 0.463 . . . . 0.0 112.251 179.715 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 5' ' ' THR . . . . . 0.442 ' H ' HG22 ' A' ' 5' ' ' THR . 0.7 OUTLIER . . . . . 0 C--O 1.22 -0.464 0 CA-C-O 117.985 -1.007 . . . . 0.0 110.551 179.956 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.4 tt . . . . . 0 N--CA 1.461 0.104 0 N-CA-C 108.715 -0.846 . . . . 0.0 108.715 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 89.12 -23.29 18.65 Favored Glycine 0 CA--C 1.53 0.991 0 N-CA-C 108.221 -1.951 . . . . 0.0 108.221 -177.234 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -59.61 -34.09 72.32 Favored 'General case' 0 C--N 1.346 0.45 0 N-CA-C 111.965 0.358 . . . . 0.0 111.965 179.358 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 7.7 p . . . . . 0 C--O 1.221 -0.406 0 CA-C-O 117.95 -1.024 . . . . 0.0 110.512 -179.998 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 2' ' ' LEU . . . . . 0.427 HD23 ' HA ' ' A' ' 2' ' ' LEU . 71.5 mt . . . . . 0 C--O 1.231 0.111 0 N-CA-C 108.924 -0.769 . . . . 0.0 108.924 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 90.32 -22.0 28.96 Favored Glycine 0 CA--C 1.529 0.91 0 N-CA-C 108.48 -1.848 . . . . 0.0 108.48 -177.348 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.26 -35.3 78.54 Favored 'General case' 0 CA--C 1.537 0.444 0 N-CA-C 112.274 0.472 . . . . 0.0 112.274 179.535 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--O 1.219 -0.523 0 CA-C-O 118.057 -0.973 . . . . 0.0 110.496 179.932 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 2' ' ' LEU . . . . . 0.406 ' HA ' HD23 ' A' ' 2' ' ' LEU . 96.1 mt . . . . . 0 N--CA 1.461 0.095 0 N-CA-C 108.468 -0.938 . . . . 0.0 108.468 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 87.63 -19.73 31.26 Favored Glycine 0 CA--C 1.529 0.931 0 N-CA-C 108.19 -1.964 . . . . 0.0 108.19 -177.198 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -59.73 -34.57 73.11 Favored 'General case' 0 C--N 1.346 0.426 0 N-CA-C 112.018 0.377 . . . . 0.0 112.018 179.605 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 14.1 p . . . . . 0 C--O 1.219 -0.526 0 CA-C-O 117.973 -1.013 . . . . 0.0 110.533 179.892 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 2' ' ' LEU . . . . . 0.439 HD13 ' HA ' ' A' ' 2' ' ' LEU . 1.4 mm? . . . . . 0 C--O 1.231 0.129 0 N-CA-C 108.414 -0.958 . . . . 0.0 108.414 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 87.72 -19.78 31.39 Favored Glycine 0 CA--C 1.529 0.936 0 N-CA-C 108.277 -1.929 . . . . 0.0 108.277 -177.199 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -59.77 -33.74 72.09 Favored 'General case' 0 C--N 1.346 0.436 0 N-CA-C 112.057 0.392 . . . . 0.0 112.057 179.567 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--O 1.22 -0.448 0 CA-C-O 117.99 -1.005 . . . . 0.0 110.487 -179.94 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 2' ' ' LEU . . . . . 0.45 ' N ' HD23 ' A' ' 2' ' ' LEU . 0.1 OUTLIER . . . . . 0 N--CA 1.462 0.139 0 N-CA-C 108.764 -0.828 . . . . 0.0 108.764 . . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 89.77 -21.61 29.11 Favored Glycine 0 CA--C 1.529 0.955 0 N-CA-C 108.354 -1.898 . . . . 0.0 108.354 -177.43 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -60.96 -34.75 75.24 Favored 'General case' 0 C--N 1.347 0.465 0 N-CA-C 112.139 0.422 . . . . 0.0 112.139 179.594 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 10.0 t . . . . . 0 C--O 1.22 -0.47 0 CA-C-O 118.022 -0.99 . . . . 0.0 110.595 -179.97 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 2' ' ' LEU . . . . . 0.54 HD13 ' C ' ' A' ' 2' ' ' LEU . 2.4 tm? . . . . . 0 N--CA 1.462 0.15 0 N-CA-C 108.101 -1.074 . . . . 0.0 108.101 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 86.71 -19.31 29.73 Favored Glycine 0 CA--C 1.528 0.846 0 N-CA-C 108.682 -1.767 . . . . 0.0 108.682 -177.452 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.56 -36.5 82.86 Favored 'General case' 0 CA--C 1.537 0.468 0 N-CA-C 112.398 0.518 . . . . 0.0 112.398 -179.928 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 9.8 t . . . . . 0 C--O 1.22 -0.456 0 CA-C-O 117.904 -1.046 . . . . 0.0 110.491 179.882 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' DCY . . . . . 0.68 ' SG ' ' N ' ' A' ' 2' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.68 ' N ' ' SG ' ' A' ' 1' ' ' DCY . 6.1 mt -58.49 69.12 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.264 0 N-CA-C 108.822 -0.807 . . . . 0.0 108.822 179.038 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.679 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 89.74 -21.83 27.93 Favored Glycine 0 CA--C 1.527 0.838 0 N-CA-C 108.316 -1.914 . . . . 0.0 108.316 -177.405 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -59.95 -34.37 73.17 Favored 'General case' 0 C--N 1.347 0.47 0 N-CA-C 111.907 0.336 . . . . 0.0 111.907 179.492 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--O 1.219 -0.501 0 CA-C-O 117.992 -1.004 . . . . 0.0 110.488 179.931 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' DCY . . . . . 0.709 ' SG ' ' N ' ' A' ' 2' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.709 ' N ' ' SG ' ' A' ' 1' ' ' DCY . 1.0 OUTLIER -56.96 70.08 0.0 OUTLIER 'General case' 0 C--N 1.332 -0.178 0 N-CA-C 108.518 -0.919 . . . . 0.0 108.518 178.671 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.707 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 86.58 -20.03 25.35 Favored Glycine 0 CA--C 1.529 0.942 0 N-CA-C 108.38 -1.888 . . . . 0.0 108.38 -177.3 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.71 -35.42 79.66 Favored 'General case' 0 C--N 1.347 0.476 0 N-CA-C 112.406 0.521 . . . . 0.0 112.406 179.699 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 5.4 p . . . . . 0 C--O 1.219 -0.503 0 CA-C-O 118.035 -0.983 . . . . 0.0 110.555 -179.946 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' DCY . . . . . 0.739 ' SG ' ' N ' ' A' ' 2' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.739 ' N ' ' SG ' ' A' ' 1' ' ' DCY . 8.3 mp -59.16 68.5 0.01 OUTLIER 'General case' 0 C--N 1.331 -0.215 0 N-CA-C 108.555 -0.905 . . . . 0.0 108.555 178.753 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.677 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 87.62 -19.29 33.56 Favored Glycine 0 CA--C 1.528 0.898 0 N-CA-C 108.312 -1.915 . . . . 0.0 108.312 -177.212 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -61.64 -35.05 76.82 Favored 'General case' 0 C--N 1.346 0.428 0 N-CA-C 112.321 0.489 . . . . 0.0 112.321 179.742 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 1.1 p . . . . . 0 C--O 1.22 -0.478 0 CA-C-O 118.054 -0.974 . . . . 0.0 110.486 179.989 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' DCY . . . . . 0.702 ' SG ' ' N ' ' A' ' 2' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.702 ' N ' ' SG ' ' A' ' 1' ' ' DCY . 5.2 mt -58.04 69.44 0.0 OUTLIER 'General case' 0 C--N 1.331 -0.225 0 N-CA-C 108.63 -0.878 . . . . 0.0 108.63 178.913 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.693 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 87.99 -20.08 30.85 Favored Glycine 0 CA--C 1.529 0.927 0 N-CA-C 108.382 -1.887 . . . . 0.0 108.382 -177.33 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.5 -35.63 79.97 Favored 'General case' 0 C--N 1.346 0.451 0 N-CA-C 112.384 0.513 . . . . 0.0 112.384 179.748 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 87.9 m . . . . . 0 C--O 1.22 -0.451 0 CA-C-O 117.964 -1.017 . . . . 0.0 110.568 179.991 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' DCY . . . . . 0.749 ' SG ' ' N ' ' A' ' 2' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.749 ' N ' ' SG ' ' A' ' 1' ' ' DCY . 2.4 tp -59.05 68.36 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.173 0 N-CA-C 108.449 -0.945 . . . . 0.0 108.449 178.662 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.678 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 87.1 -18.71 34.65 Favored Glycine 0 CA--C 1.528 0.895 0 N-CA-C 108.316 -1.914 . . . . 0.0 108.316 -177.171 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.29 -35.22 78.35 Favored 'General case' 0 C--N 1.346 0.45 0 N-CA-C 112.529 0.566 . . . . 0.0 112.529 179.818 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.478 ' CG2' ' O ' ' A' ' 5' ' ' THR . 1.3 t . . . . . 0 C--O 1.22 -0.459 0 CA-C-O 118.077 -0.963 . . . . 0.0 110.507 -179.863 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 1' ' ' DCY . . . . . 0.769 ' SG ' ' N ' ' A' ' 2' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.769 ' N ' ' SG ' ' A' ' 1' ' ' DCY . 14.7 mt -63.78 66.1 0.02 OUTLIER 'General case' 0 C--N 1.33 -0.273 0 N-CA-C 108.45 -0.945 . . . . 0.0 108.45 178.931 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.602 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 90.99 -19.66 44.62 Favored Glycine 0 CA--C 1.527 0.833 0 N-CA-C 107.99 -2.044 . . . . 0.0 107.99 -177.226 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -58.99 -32.81 70.02 Favored 'General case' 0 C--N 1.346 0.437 0 N-CA-C 111.899 0.333 . . . . 0.0 111.899 179.482 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.696 HG23 ' OXT' ' A' ' 5' ' ' THR . 5.1 t . . . . . 0 C--O 1.22 -0.456 0 CA-C-O 117.998 -1.001 . . . . 0.0 110.529 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 1' ' ' DCY . . . . . 0.716 ' SG ' ' N ' ' A' ' 2' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.716 ' N ' ' SG ' ' A' ' 1' ' ' DCY . 9.3 mp -60.65 68.62 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.259 0 N-CA-C 108.684 -0.858 . . . . 0.0 108.684 178.883 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.635 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 90.04 -21.77 29.2 Favored Glycine 0 CA--C 1.528 0.849 0 N-CA-C 108.109 -1.996 . . . . 0.0 108.109 -177.361 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -58.65 -33.12 69.73 Favored 'General case' 0 C--N 1.347 0.457 0 N-CA-C 111.787 0.292 . . . . 0.0 111.787 179.373 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 6.2 m . . . . . 0 C--O 1.219 -0.521 0 CA-C-O 118.049 -0.977 . . . . 0.0 110.635 179.859 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' DCY . . . . . 0.749 ' SG ' ' N ' ' A' ' 2' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.749 ' N ' ' SG ' ' A' ' 1' ' ' DCY . 1.2 tp -59.36 68.09 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.24 0 N-CA-C 108.542 -0.91 . . . . 0.0 108.542 178.737 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.67 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 87.6 -19.49 32.45 Favored Glycine 0 CA--C 1.528 0.869 0 N-CA-C 108.166 -1.974 . . . . 0.0 108.166 -177.176 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -60.4 -34.14 73.49 Favored 'General case' 0 C--N 1.347 0.491 0 N-CA-C 112.136 0.421 . . . . 0.0 112.136 179.621 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.219 -0.511 0 CA-C-O 118.032 -0.985 . . . . 0.0 110.577 -179.944 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' DCY . . . . . 0.741 ' SG ' ' N ' ' A' ' 2' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.741 ' N ' ' SG ' ' A' ' 1' ' ' DCY . 9.8 mp -59.18 68.49 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.252 0 N-CA-C 108.52 -0.918 . . . . 0.0 108.52 178.752 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.676 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 87.57 -19.41 32.74 Favored Glycine 0 CA--C 1.529 0.947 0 N-CA-C 108.29 -1.924 . . . . 0.0 108.29 -177.211 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -61.34 -34.91 76.05 Favored 'General case' 0 C--N 1.346 0.42 0 N-CA-C 112.251 0.463 . . . . 0.0 112.251 179.715 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.442 ' H ' HG22 ' A' ' 5' ' ' THR . 0.7 OUTLIER . . . . . 0 C--O 1.22 -0.464 0 CA-C-O 117.985 -1.007 . . . . 0.0 110.551 179.956 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 1' ' ' DCY . . . . . 0.693 ' O ' ' N ' ' A' ' 3' ' ' GLY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.681 ' N ' ' SG ' ' A' ' 1' ' ' DCY . 1.4 tt -57.49 69.94 0.0 OUTLIER 'General case' 0 C--N 1.331 -0.214 0 N-CA-C 108.715 -0.846 . . . . 0.0 108.715 178.87 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.693 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 89.12 -23.29 18.65 Favored Glycine 0 CA--C 1.53 0.991 0 N-CA-C 108.221 -1.951 . . . . 0.0 108.221 -177.234 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -59.61 -34.09 72.32 Favored 'General case' 0 C--N 1.346 0.45 0 N-CA-C 111.965 0.358 . . . . 0.0 111.965 179.358 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 7.7 p . . . . . 0 C--O 1.221 -0.406 0 CA-C-O 117.95 -1.024 . . . . 0.0 110.512 -179.998 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' DCY . . . . . 0.694 ' O ' ' N ' ' A' ' 3' ' ' GLY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.651 ' N ' ' SG ' ' A' ' 1' ' ' DCY . 71.5 mt -57.55 69.71 0.0 OUTLIER 'General case' 0 C--N 1.332 -0.159 0 N-CA-C 108.924 -0.769 . . . . 0.0 108.924 179.087 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.694 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 90.32 -22.0 28.96 Favored Glycine 0 CA--C 1.529 0.91 0 N-CA-C 108.48 -1.848 . . . . 0.0 108.48 -177.348 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.26 -35.3 78.54 Favored 'General case' 0 CA--C 1.537 0.444 0 N-CA-C 112.274 0.472 . . . . 0.0 112.274 179.535 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--O 1.219 -0.523 0 CA-C-O 118.057 -0.973 . . . . 0.0 110.496 179.932 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 1' ' ' DCY . . . . . 0.748 ' SG ' ' N ' ' A' ' 2' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.748 ' N ' ' SG ' ' A' ' 1' ' ' DCY . 96.1 mt -59.52 68.07 0.01 OUTLIER 'General case' 0 C--N 1.331 -0.215 0 N-CA-C 108.468 -0.938 . . . . 0.0 108.468 178.783 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.67 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 87.63 -19.73 31.26 Favored Glycine 0 CA--C 1.529 0.931 0 N-CA-C 108.19 -1.964 . . . . 0.0 108.19 -177.198 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -59.73 -34.57 73.11 Favored 'General case' 0 C--N 1.346 0.426 0 N-CA-C 112.018 0.377 . . . . 0.0 112.018 179.605 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.663 HG23 ' HA ' ' A' ' 1' ' ' DCY . 14.1 p . . . . . 0 C--O 1.219 -0.526 0 CA-C-O 117.973 -1.013 . . . . 0.0 110.533 179.892 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 1' ' ' DCY . . . . . 0.748 ' SG ' ' N ' ' A' ' 2' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.748 ' N ' ' SG ' ' A' ' 1' ' ' DCY . 1.4 mm? -59.94 68.39 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.284 0 N-CA-C 108.414 -0.958 . . . . 0.0 108.414 178.702 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.664 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 87.72 -19.78 31.39 Favored Glycine 0 CA--C 1.529 0.936 0 N-CA-C 108.277 -1.929 . . . . 0.0 108.277 -177.199 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -59.77 -33.74 72.09 Favored 'General case' 0 C--N 1.346 0.436 0 N-CA-C 112.057 0.392 . . . . 0.0 112.057 179.567 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--O 1.22 -0.448 0 CA-C-O 117.99 -1.005 . . . . 0.0 110.487 -179.94 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 1' ' ' DCY . . . . . 0.69 ' O ' ' N ' ' A' ' 3' ' ' GLY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.715 HD23 ' H ' ' A' ' 2' ' ' LEU . 0.1 OUTLIER -58.43 69.11 0.0 OUTLIER 'General case' 0 C--N 1.331 -0.196 0 N-CA-C 108.764 -0.828 . . . . 0.0 108.764 179.004 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.69 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 89.77 -21.61 29.11 Favored Glycine 0 CA--C 1.529 0.955 0 N-CA-C 108.354 -1.898 . . . . 0.0 108.354 -177.43 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -60.96 -34.75 75.24 Favored 'General case' 0 C--N 1.347 0.465 0 N-CA-C 112.139 0.422 . . . . 0.0 112.139 179.594 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 10.0 t . . . . . 0 C--O 1.22 -0.47 0 CA-C-O 118.022 -0.99 . . . . 0.0 110.595 -179.97 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' DCY . . . . . 0.711 ' SG ' ' N ' ' A' ' 2' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.711 ' N ' ' SG ' ' A' ' 1' ' ' DCY . 2.4 tm? -58.84 70.39 0.01 OUTLIER 'General case' 0 N--CA 1.462 0.15 0 N-CA-C 108.101 -1.074 . . . . 0.0 108.101 178.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.686 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 86.71 -19.31 29.73 Favored Glycine 0 CA--C 1.528 0.846 0 N-CA-C 108.682 -1.767 . . . . 0.0 108.682 -177.452 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.56 -36.5 82.86 Favored 'General case' 0 CA--C 1.537 0.468 0 N-CA-C 112.398 0.518 . . . . 0.0 112.398 -179.928 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 9.8 t . . . . . 0 C--O 1.22 -0.456 0 CA-C-O 117.904 -1.046 . . . . 0.0 110.491 179.882 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 6.1 mt . . . . . 0 C--O 1.231 0.1 0 N-CA-C 108.822 -0.807 . . . . 0.0 108.822 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 89.74 -21.83 27.93 Favored Glycine 0 CA--C 1.527 0.838 0 N-CA-C 108.316 -1.914 . . . . 0.0 108.316 -177.405 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -59.95 -34.37 73.17 Favored 'General case' 0 C--N 1.347 0.47 0 N-CA-C 111.907 0.336 . . . . 0.0 111.907 179.492 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--O 1.219 -0.501 0 CA-C-O 117.992 -1.004 . . . . 0.0 110.488 179.931 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 CA--C 1.527 0.084 0 N-CA-C 108.518 -0.919 . . . . 0.0 108.518 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 86.58 -20.03 25.35 Favored Glycine 0 CA--C 1.529 0.942 0 N-CA-C 108.38 -1.888 . . . . 0.0 108.38 -177.3 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.71 -35.42 79.66 Favored 'General case' 0 C--N 1.347 0.476 0 N-CA-C 112.406 0.521 . . . . 0.0 112.406 179.699 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 5.4 p . . . . . 0 C--O 1.219 -0.503 0 CA-C-O 118.035 -0.983 . . . . 0.0 110.555 -179.946 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . 0.514 HD12 ' N ' ' A' ' 2' ' ' LEU . 8.3 mp . . . . . 0 N--CA 1.461 0.122 0 N-CA-C 108.555 -0.905 . . . . 0.0 108.555 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 87.62 -19.29 33.56 Favored Glycine 0 CA--C 1.528 0.898 0 N-CA-C 108.312 -1.915 . . . . 0.0 108.312 -177.212 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -61.64 -35.05 76.82 Favored 'General case' 0 C--N 1.346 0.428 0 N-CA-C 112.321 0.489 . . . . 0.0 112.321 179.742 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 1.1 p . . . . . 0 C--O 1.22 -0.478 0 CA-C-O 118.054 -0.974 . . . . 0.0 110.486 179.989 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 5.2 mt . . . . . 0 N--CA 1.461 0.097 0 N-CA-C 108.63 -0.878 . . . . 0.0 108.63 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 87.99 -20.08 30.85 Favored Glycine 0 CA--C 1.529 0.927 0 N-CA-C 108.382 -1.887 . . . . 0.0 108.382 -177.33 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.5 -35.63 79.97 Favored 'General case' 0 C--N 1.346 0.451 0 N-CA-C 112.384 0.513 . . . . 0.0 112.384 179.748 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 87.9 m . . . . . 0 C--O 1.22 -0.451 0 CA-C-O 117.964 -1.017 . . . . 0.0 110.568 179.991 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 2.4 tp . . . . . 0 N--CA 1.461 0.084 0 N-CA-C 108.449 -0.945 . . . . 0.0 108.449 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 87.1 -18.71 34.65 Favored Glycine 0 CA--C 1.528 0.895 0 N-CA-C 108.316 -1.914 . . . . 0.0 108.316 -177.171 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.29 -35.22 78.35 Favored 'General case' 0 C--N 1.346 0.45 0 N-CA-C 112.529 0.566 . . . . 0.0 112.529 179.818 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . 0.478 ' CG2' ' O ' ' A' ' 5' ' ' THR . 1.3 t . . . . . 0 C--O 1.22 -0.459 0 CA-C-O 118.077 -0.963 . . . . 0.0 110.507 -179.863 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 14.7 mt . . . . . 0 C--O 1.232 0.143 0 N-CA-C 108.45 -0.945 . . . . 0.0 108.45 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 90.99 -19.66 44.62 Favored Glycine 0 CA--C 1.527 0.833 0 N-CA-C 107.99 -2.044 . . . . 0.0 107.99 -177.226 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -58.99 -32.81 70.02 Favored 'General case' 0 C--N 1.346 0.437 0 N-CA-C 111.899 0.333 . . . . 0.0 111.899 179.482 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . 0.696 HG23 ' OXT' ' A' ' 5' ' ' THR . 5.1 t . . . . . 0 C--O 1.22 -0.456 0 CA-C-O 117.998 -1.001 . . . . 0.0 110.529 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . 0.416 HD12 ' N ' ' A' ' 2' ' ' LEU . 9.3 mp . . . . . 0 C--O 1.231 0.108 0 N-CA-C 108.684 -0.858 . . . . 0.0 108.684 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 90.04 -21.77 29.2 Favored Glycine 0 CA--C 1.528 0.849 0 N-CA-C 108.109 -1.996 . . . . 0.0 108.109 -177.361 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -58.65 -33.12 69.73 Favored 'General case' 0 C--N 1.347 0.457 0 N-CA-C 111.787 0.292 . . . . 0.0 111.787 179.373 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 6.2 m . . . . . 0 C--O 1.219 -0.521 0 CA-C-O 118.049 -0.977 . . . . 0.0 110.635 179.859 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.2 tp . . . . . 0 C--O 1.23 0.067 0 N-CA-C 108.542 -0.91 . . . . 0.0 108.542 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 87.6 -19.49 32.45 Favored Glycine 0 CA--C 1.528 0.869 0 N-CA-C 108.166 -1.974 . . . . 0.0 108.166 -177.176 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -60.4 -34.14 73.49 Favored 'General case' 0 C--N 1.347 0.491 0 N-CA-C 112.136 0.421 . . . . 0.0 112.136 179.621 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.219 -0.511 0 CA-C-O 118.032 -0.985 . . . . 0.0 110.577 -179.944 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . 0.512 HD12 ' N ' ' A' ' 2' ' ' LEU . 9.8 mp . . . . . 0 N--CA 1.461 0.076 0 N-CA-C 108.52 -0.918 . . . . 0.0 108.52 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 87.57 -19.41 32.74 Favored Glycine 0 CA--C 1.529 0.947 0 N-CA-C 108.29 -1.924 . . . . 0.0 108.29 -177.211 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -61.34 -34.91 76.05 Favored 'General case' 0 C--N 1.346 0.42 0 N-CA-C 112.251 0.463 . . . . 0.0 112.251 179.715 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . 0.442 ' H ' HG22 ' A' ' 5' ' ' THR . 0.7 OUTLIER . . . . . 0 C--O 1.22 -0.464 0 CA-C-O 117.985 -1.007 . . . . 0.0 110.551 179.956 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.4 tt . . . . . 0 N--CA 1.461 0.104 0 N-CA-C 108.715 -0.846 . . . . 0.0 108.715 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 89.12 -23.29 18.65 Favored Glycine 0 CA--C 1.53 0.991 0 N-CA-C 108.221 -1.951 . . . . 0.0 108.221 -177.234 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -59.61 -34.09 72.32 Favored 'General case' 0 C--N 1.346 0.45 0 N-CA-C 111.965 0.358 . . . . 0.0 111.965 179.358 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 7.7 p . . . . . 0 C--O 1.221 -0.406 0 CA-C-O 117.95 -1.024 . . . . 0.0 110.512 -179.998 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . 0.427 HD23 ' HA ' ' A' ' 2' ' ' LEU . 71.5 mt . . . . . 0 C--O 1.231 0.111 0 N-CA-C 108.924 -0.769 . . . . 0.0 108.924 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 90.32 -22.0 28.96 Favored Glycine 0 CA--C 1.529 0.91 0 N-CA-C 108.48 -1.848 . . . . 0.0 108.48 -177.348 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.26 -35.3 78.54 Favored 'General case' 0 CA--C 1.537 0.444 0 N-CA-C 112.274 0.472 . . . . 0.0 112.274 179.535 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--O 1.219 -0.523 0 CA-C-O 118.057 -0.973 . . . . 0.0 110.496 179.932 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . 0.406 ' HA ' HD23 ' A' ' 2' ' ' LEU . 96.1 mt . . . . . 0 N--CA 1.461 0.095 0 N-CA-C 108.468 -0.938 . . . . 0.0 108.468 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 87.63 -19.73 31.26 Favored Glycine 0 CA--C 1.529 0.931 0 N-CA-C 108.19 -1.964 . . . . 0.0 108.19 -177.198 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -59.73 -34.57 73.11 Favored 'General case' 0 C--N 1.346 0.426 0 N-CA-C 112.018 0.377 . . . . 0.0 112.018 179.605 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 14.1 p . . . . . 0 C--O 1.219 -0.526 0 CA-C-O 117.973 -1.013 . . . . 0.0 110.533 179.892 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . 0.439 HD13 ' HA ' ' A' ' 2' ' ' LEU . 1.4 mm? . . . . . 0 C--O 1.231 0.129 0 N-CA-C 108.414 -0.958 . . . . 0.0 108.414 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 87.72 -19.78 31.39 Favored Glycine 0 CA--C 1.529 0.936 0 N-CA-C 108.277 -1.929 . . . . 0.0 108.277 -177.199 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -59.77 -33.74 72.09 Favored 'General case' 0 C--N 1.346 0.436 0 N-CA-C 112.057 0.392 . . . . 0.0 112.057 179.567 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--O 1.22 -0.448 0 CA-C-O 117.99 -1.005 . . . . 0.0 110.487 -179.94 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . 0.45 ' N ' HD23 ' A' ' 2' ' ' LEU . 0.1 OUTLIER . . . . . 0 N--CA 1.462 0.139 0 N-CA-C 108.764 -0.828 . . . . 0.0 108.764 . . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 89.77 -21.61 29.11 Favored Glycine 0 CA--C 1.529 0.955 0 N-CA-C 108.354 -1.898 . . . . 0.0 108.354 -177.43 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -60.96 -34.75 75.24 Favored 'General case' 0 C--N 1.347 0.465 0 N-CA-C 112.139 0.422 . . . . 0.0 112.139 179.594 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 10.0 t . . . . . 0 C--O 1.22 -0.47 0 CA-C-O 118.022 -0.99 . . . . 0.0 110.595 -179.97 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . 0.54 HD13 ' C ' ' A' ' 2' ' ' LEU . 2.4 tm? . . . . . 0 N--CA 1.462 0.15 0 N-CA-C 108.101 -1.074 . . . . 0.0 108.101 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 86.71 -19.31 29.73 Favored Glycine 0 CA--C 1.528 0.846 0 N-CA-C 108.682 -1.767 . . . . 0.0 108.682 -177.452 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.56 -36.5 82.86 Favored 'General case' 0 CA--C 1.537 0.468 0 N-CA-C 112.398 0.518 . . . . 0.0 112.398 -179.928 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 9.8 t . . . . . 0 C--O 1.22 -0.456 0 CA-C-O 117.904 -1.046 . . . . 0.0 110.491 179.882 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' DCY . . . . . 0.68 ' SG ' ' N ' ' A' ' 2' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.68 ' N ' ' SG ' ' A' ' 1' ' ' DCY . 6.1 mt -58.49 69.12 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.264 0 N-CA-C 108.822 -0.807 . . . . 0.0 108.822 179.038 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.679 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 89.74 -21.83 27.93 Favored Glycine 0 CA--C 1.527 0.838 0 N-CA-C 108.316 -1.914 . . . . 0.0 108.316 -177.405 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -59.95 -34.37 73.17 Favored 'General case' 0 C--N 1.347 0.47 0 N-CA-C 111.907 0.336 . . . . 0.0 111.907 179.492 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--O 1.219 -0.501 0 CA-C-O 117.992 -1.004 . . . . 0.0 110.488 179.931 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' DCY . . . . . 0.709 ' SG ' ' N ' ' A' ' 2' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.709 ' N ' ' SG ' ' A' ' 1' ' ' DCY . 1.0 OUTLIER -56.96 70.08 0.0 OUTLIER 'General case' 0 C--N 1.332 -0.178 0 N-CA-C 108.518 -0.919 . . . . 0.0 108.518 178.671 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.707 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 86.58 -20.03 25.35 Favored Glycine 0 CA--C 1.529 0.942 0 N-CA-C 108.38 -1.888 . . . . 0.0 108.38 -177.3 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.71 -35.42 79.66 Favored 'General case' 0 C--N 1.347 0.476 0 N-CA-C 112.406 0.521 . . . . 0.0 112.406 179.699 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 5.4 p . . . . . 0 C--O 1.219 -0.503 0 CA-C-O 118.035 -0.983 . . . . 0.0 110.555 -179.946 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' DCY . . . . . 0.739 ' SG ' ' N ' ' A' ' 2' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.739 ' N ' ' SG ' ' A' ' 1' ' ' DCY . 8.3 mp -59.16 68.5 0.01 OUTLIER 'General case' 0 C--N 1.331 -0.215 0 N-CA-C 108.555 -0.905 . . . . 0.0 108.555 178.753 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.677 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 87.62 -19.29 33.56 Favored Glycine 0 CA--C 1.528 0.898 0 N-CA-C 108.312 -1.915 . . . . 0.0 108.312 -177.212 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -61.64 -35.05 76.82 Favored 'General case' 0 C--N 1.346 0.428 0 N-CA-C 112.321 0.489 . . . . 0.0 112.321 179.742 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 1.1 p . . . . . 0 C--O 1.22 -0.478 0 CA-C-O 118.054 -0.974 . . . . 0.0 110.486 179.989 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' DCY . . . . . 0.702 ' SG ' ' N ' ' A' ' 2' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.702 ' N ' ' SG ' ' A' ' 1' ' ' DCY . 5.2 mt -58.04 69.44 0.0 OUTLIER 'General case' 0 C--N 1.331 -0.225 0 N-CA-C 108.63 -0.878 . . . . 0.0 108.63 178.913 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.693 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 87.99 -20.08 30.85 Favored Glycine 0 CA--C 1.529 0.927 0 N-CA-C 108.382 -1.887 . . . . 0.0 108.382 -177.33 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.5 -35.63 79.97 Favored 'General case' 0 C--N 1.346 0.451 0 N-CA-C 112.384 0.513 . . . . 0.0 112.384 179.748 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 87.9 m . . . . . 0 C--O 1.22 -0.451 0 CA-C-O 117.964 -1.017 . . . . 0.0 110.568 179.991 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' DCY . . . . . 0.749 ' SG ' ' N ' ' A' ' 2' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.749 ' N ' ' SG ' ' A' ' 1' ' ' DCY . 2.4 tp -59.05 68.36 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.173 0 N-CA-C 108.449 -0.945 . . . . 0.0 108.449 178.662 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.678 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 87.1 -18.71 34.65 Favored Glycine 0 CA--C 1.528 0.895 0 N-CA-C 108.316 -1.914 . . . . 0.0 108.316 -177.171 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.29 -35.22 78.35 Favored 'General case' 0 C--N 1.346 0.45 0 N-CA-C 112.529 0.566 . . . . 0.0 112.529 179.818 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.478 ' CG2' ' O ' ' A' ' 5' ' ' THR . 1.3 t . . . . . 0 C--O 1.22 -0.459 0 CA-C-O 118.077 -0.963 . . . . 0.0 110.507 -179.863 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' DCY . . . . . 0.769 ' SG ' ' N ' ' A' ' 2' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.769 ' N ' ' SG ' ' A' ' 1' ' ' DCY . 14.7 mt -63.78 66.1 0.02 OUTLIER 'General case' 0 C--N 1.33 -0.273 0 N-CA-C 108.45 -0.945 . . . . 0.0 108.45 178.931 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.602 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 90.99 -19.66 44.62 Favored Glycine 0 CA--C 1.527 0.833 0 N-CA-C 107.99 -2.044 . . . . 0.0 107.99 -177.226 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -58.99 -32.81 70.02 Favored 'General case' 0 C--N 1.346 0.437 0 N-CA-C 111.899 0.333 . . . . 0.0 111.899 179.482 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.696 HG23 ' OXT' ' A' ' 5' ' ' THR . 5.1 t . . . . . 0 C--O 1.22 -0.456 0 CA-C-O 117.998 -1.001 . . . . 0.0 110.529 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' DCY . . . . . 0.716 ' SG ' ' N ' ' A' ' 2' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.716 ' N ' ' SG ' ' A' ' 1' ' ' DCY . 9.3 mp -60.65 68.62 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.259 0 N-CA-C 108.684 -0.858 . . . . 0.0 108.684 178.883 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.635 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 90.04 -21.77 29.2 Favored Glycine 0 CA--C 1.528 0.849 0 N-CA-C 108.109 -1.996 . . . . 0.0 108.109 -177.361 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -58.65 -33.12 69.73 Favored 'General case' 0 C--N 1.347 0.457 0 N-CA-C 111.787 0.292 . . . . 0.0 111.787 179.373 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 6.2 m . . . . . 0 C--O 1.219 -0.521 0 CA-C-O 118.049 -0.977 . . . . 0.0 110.635 179.859 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' DCY . . . . . 0.749 ' SG ' ' N ' ' A' ' 2' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.749 ' N ' ' SG ' ' A' ' 1' ' ' DCY . 1.2 tp -59.36 68.09 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.24 0 N-CA-C 108.542 -0.91 . . . . 0.0 108.542 178.737 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.67 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 87.6 -19.49 32.45 Favored Glycine 0 CA--C 1.528 0.869 0 N-CA-C 108.166 -1.974 . . . . 0.0 108.166 -177.176 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -60.4 -34.14 73.49 Favored 'General case' 0 C--N 1.347 0.491 0 N-CA-C 112.136 0.421 . . . . 0.0 112.136 179.621 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.219 -0.511 0 CA-C-O 118.032 -0.985 . . . . 0.0 110.577 -179.944 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' DCY . . . . . 0.741 ' SG ' ' N ' ' A' ' 2' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.741 ' N ' ' SG ' ' A' ' 1' ' ' DCY . 9.8 mp -59.18 68.49 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.252 0 N-CA-C 108.52 -0.918 . . . . 0.0 108.52 178.752 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.676 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 87.57 -19.41 32.74 Favored Glycine 0 CA--C 1.529 0.947 0 N-CA-C 108.29 -1.924 . . . . 0.0 108.29 -177.211 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -61.34 -34.91 76.05 Favored 'General case' 0 C--N 1.346 0.42 0 N-CA-C 112.251 0.463 . . . . 0.0 112.251 179.715 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.442 ' H ' HG22 ' A' ' 5' ' ' THR . 0.7 OUTLIER . . . . . 0 C--O 1.22 -0.464 0 CA-C-O 117.985 -1.007 . . . . 0.0 110.551 179.956 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' DCY . . . . . 0.693 ' O ' ' N ' ' A' ' 3' ' ' GLY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.681 ' N ' ' SG ' ' A' ' 1' ' ' DCY . 1.4 tt -57.49 69.94 0.0 OUTLIER 'General case' 0 C--N 1.331 -0.214 0 N-CA-C 108.715 -0.846 . . . . 0.0 108.715 178.87 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.693 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 89.12 -23.29 18.65 Favored Glycine 0 CA--C 1.53 0.991 0 N-CA-C 108.221 -1.951 . . . . 0.0 108.221 -177.234 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -59.61 -34.09 72.32 Favored 'General case' 0 C--N 1.346 0.45 0 N-CA-C 111.965 0.358 . . . . 0.0 111.965 179.358 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 7.7 p . . . . . 0 C--O 1.221 -0.406 0 CA-C-O 117.95 -1.024 . . . . 0.0 110.512 -179.998 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' DCY . . . . . 0.694 ' O ' ' N ' ' A' ' 3' ' ' GLY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.651 ' N ' ' SG ' ' A' ' 1' ' ' DCY . 71.5 mt -57.55 69.71 0.0 OUTLIER 'General case' 0 C--N 1.332 -0.159 0 N-CA-C 108.924 -0.769 . . . . 0.0 108.924 179.087 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.694 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 90.32 -22.0 28.96 Favored Glycine 0 CA--C 1.529 0.91 0 N-CA-C 108.48 -1.848 . . . . 0.0 108.48 -177.348 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.26 -35.3 78.54 Favored 'General case' 0 CA--C 1.537 0.444 0 N-CA-C 112.274 0.472 . . . . 0.0 112.274 179.535 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--O 1.219 -0.523 0 CA-C-O 118.057 -0.973 . . . . 0.0 110.496 179.932 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' DCY . . . . . 0.748 ' SG ' ' N ' ' A' ' 2' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.748 ' N ' ' SG ' ' A' ' 1' ' ' DCY . 96.1 mt -59.52 68.07 0.01 OUTLIER 'General case' 0 C--N 1.331 -0.215 0 N-CA-C 108.468 -0.938 . . . . 0.0 108.468 178.783 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.67 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 87.63 -19.73 31.26 Favored Glycine 0 CA--C 1.529 0.931 0 N-CA-C 108.19 -1.964 . . . . 0.0 108.19 -177.198 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -59.73 -34.57 73.11 Favored 'General case' 0 C--N 1.346 0.426 0 N-CA-C 112.018 0.377 . . . . 0.0 112.018 179.605 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.663 HG23 ' HA ' ' A' ' 1' ' ' DCY . 14.1 p . . . . . 0 C--O 1.219 -0.526 0 CA-C-O 117.973 -1.013 . . . . 0.0 110.533 179.892 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' DCY . . . . . 0.748 ' SG ' ' N ' ' A' ' 2' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.748 ' N ' ' SG ' ' A' ' 1' ' ' DCY . 1.4 mm? -59.94 68.39 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.284 0 N-CA-C 108.414 -0.958 . . . . 0.0 108.414 178.702 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.664 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 87.72 -19.78 31.39 Favored Glycine 0 CA--C 1.529 0.936 0 N-CA-C 108.277 -1.929 . . . . 0.0 108.277 -177.199 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -59.77 -33.74 72.09 Favored 'General case' 0 C--N 1.346 0.436 0 N-CA-C 112.057 0.392 . . . . 0.0 112.057 179.567 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--O 1.22 -0.448 0 CA-C-O 117.99 -1.005 . . . . 0.0 110.487 -179.94 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' DCY . . . . . 0.69 ' O ' ' N ' ' A' ' 3' ' ' GLY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.715 HD23 ' H ' ' A' ' 2' ' ' LEU . 0.1 OUTLIER -58.43 69.11 0.0 OUTLIER 'General case' 0 C--N 1.331 -0.196 0 N-CA-C 108.764 -0.828 . . . . 0.0 108.764 179.004 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.69 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 89.77 -21.61 29.11 Favored Glycine 0 CA--C 1.529 0.955 0 N-CA-C 108.354 -1.898 . . . . 0.0 108.354 -177.43 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -60.96 -34.75 75.24 Favored 'General case' 0 C--N 1.347 0.465 0 N-CA-C 112.139 0.422 . . . . 0.0 112.139 179.594 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 10.0 t . . . . . 0 C--O 1.22 -0.47 0 CA-C-O 118.022 -0.99 . . . . 0.0 110.595 -179.97 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' DCY . . . . . 0.711 ' SG ' ' N ' ' A' ' 2' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.711 ' N ' ' SG ' ' A' ' 1' ' ' DCY . 2.4 tm? -58.84 70.39 0.01 OUTLIER 'General case' 0 N--CA 1.462 0.15 0 N-CA-C 108.101 -1.074 . . . . 0.0 108.101 178.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.686 ' N ' ' O ' ' A' ' 1' ' ' DCY . . . 86.71 -19.31 29.73 Favored Glycine 0 CA--C 1.528 0.846 0 N-CA-C 108.682 -1.767 . . . . 0.0 108.682 -177.452 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.56 -36.5 82.86 Favored 'General case' 0 CA--C 1.537 0.468 0 N-CA-C 112.398 0.518 . . . . 0.0 112.398 -179.928 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 9.8 t . . . . . 0 C--O 1.22 -0.456 0 CA-C-O 117.904 -1.046 . . . . 0.0 110.491 179.882 . . . . . . . . 0 0 . 1 stop_ save_