data_6qyr_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 6qyr _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 . . . . . . . . . . . . . 3.6 mp . . . . . 0 C--O 1.231 0.115 0 CA-C-O 120.778 0.323 . . . . 0.0 110.554 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -99.59 -2.69 56.42 Favored Glycine 0 CA--C 1.525 0.658 0 N-CA-C 110.917 -0.873 . . . . 0.0 110.917 179.941 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.329 -0.299 0 CA-C-O 120.823 0.345 . . . . 0.0 110.508 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--O 1.231 0.114 0 CA-C-O 120.934 0.397 . . . . 0.0 110.216 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -99.76 -7.44 53.32 Favored Glycine 0 CA--C 1.522 0.516 0 N-CA-C 110.336 -1.105 . . . . 0.0 110.336 179.563 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.329 -0.31 0 CA-C-O 120.96 0.41 . . . . 0.0 110.326 179.939 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--O 1.23 0.051 0 CA-C-O 120.753 0.311 . . . . 0.0 110.713 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.33 11.89 51.34 Favored Glycine 0 CA--C 1.525 0.714 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 -179.843 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.328 -0.337 0 CA-C-O 120.732 0.301 . . . . 0.0 110.59 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . 0.436 HD22 ' N ' ' A' ' 3' ' ' GLY . 0.8 OUTLIER . . . . . 0 C--O 1.231 0.126 0 CA-C-O 120.739 0.304 . . . . 0.0 110.545 . . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . 0.436 ' N ' HD22 ' A' ' 2' ' ' LEU . . . -96.31 7.59 66.53 Favored Glycine 0 CA--C 1.525 0.674 0 N-CA-C 110.953 -0.859 . . . . 0.0 110.953 -179.967 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.328 -0.327 0 CA-C-O 120.838 0.351 . . . . 0.0 110.522 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 3.5 mm? . . . . . 0 C--O 1.231 0.096 0 CA-C-O 120.776 0.322 . . . . 0.0 110.685 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -97.29 -15.25 38.87 Favored Glycine 0 CA--C 1.525 0.661 0 N-CA-C 110.96 -0.856 . . . . 0.0 110.96 179.934 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.329 -0.293 0 CA-C-O 120.82 0.343 . . . . 0.0 110.619 179.948 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . 0.453 HD13 ' H ' ' A' ' 2' ' ' LEU . 6.4 mp . . . . . 0 N--CA 1.457 -0.119 0 CA-C-O 120.895 0.379 . . . . 0.0 110.467 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.46 -21.58 9.2 Favored Glycine 0 CA--C 1.525 0.683 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.33 -0.253 0 CA-C-O 120.752 0.31 . . . . 0.0 110.63 -179.908 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . 0.496 HD13 ' H ' ' A' ' 2' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.123 0 CA-C-O 120.732 0.301 . . . . 0.0 110.392 . . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.96 6.13 43.25 Favored Glycine 0 CA--C 1.526 0.74 0 N-CA-C 111.061 -0.815 . . . . 0.0 111.061 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.33 -0.265 0 C-N-CA 120.847 -0.341 . . . . 0.0 111.002 -179.855 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . 0.402 ' HG ' ' H ' ' A' ' 3' ' ' GLY . 0.5 OUTLIER . . . . . 0 C--O 1.231 0.117 0 CA-C-O 120.805 0.336 . . . . 0.0 110.565 . . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . 0.402 ' H ' ' HG ' ' A' ' 2' ' ' LEU . . . -104.46 -1.36 43.77 Favored Glycine 0 CA--C 1.526 0.749 0 N-CA-C 111.103 -0.799 . . . . 0.0 111.103 -179.917 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.329 -0.297 0 CA-C-O 120.789 0.328 . . . . 0.0 110.586 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . 0.41 ' H ' ' HG ' ' A' ' 2' ' ' LEU . 5.2 mt . . . . . 0 C--O 1.232 0.151 0 CA-C-O 120.846 0.355 . . . . 0.0 110.074 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.48 -0.38 43.41 Favored Glycine 0 CA--C 1.525 0.691 0 N-CA-C 110.47 -1.052 . . . . 0.0 110.47 179.505 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.33 -0.262 0 CA-C-O 120.812 0.339 . . . . 0.0 110.603 -179.911 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 17.2 mt . . . . . 0 C--O 1.23 0.075 0 CA-C-O 120.751 0.31 . . . . 0.0 110.799 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -103.56 -21.67 9.64 Favored Glycine 0 CA--C 1.525 0.702 0 N-CA-C 110.968 -0.853 . . . . 0.0 110.968 -179.924 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.328 -0.34 0 CA-C-O 120.762 0.315 . . . . 0.0 110.635 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 68.4 mt . . . . . 0 C--O 1.231 0.126 0 CA-C-O 120.767 0.317 . . . . 0.0 110.667 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -101.84 -0.78 52.22 Favored Glycine 0 CA--C 1.524 0.656 0 N-CA-C 110.987 -0.845 . . . . 0.0 110.987 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.329 -0.312 0 CA-C-O 120.728 0.299 . . . . 0.0 110.595 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 4.7 tt . . . . . 0 C--O 1.232 0.159 0 CA-C-O 120.807 0.337 . . . . 0.0 110.575 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.59 -30.34 4.97 Favored Glycine 0 CA--C 1.526 0.758 0 N-CA-C 111.089 -0.804 . . . . 0.0 111.089 -179.911 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.33 -0.265 0 CA-C-O 120.713 0.292 . . . . 0.0 110.768 -179.835 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.458 -0.071 0 CA-C-O 120.799 0.333 . . . . 0.0 110.255 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.63 -4.38 42.95 Favored Glycine 0 CA--C 1.525 0.683 0 N-CA-C 110.835 -0.906 . . . . 0.0 110.835 179.766 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.329 -0.314 0 CA-C-O 120.861 0.362 . . . . 0.0 110.724 -179.858 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . 0.456 HD11 ' H ' ' A' ' 2' ' ' LEU . 10.4 mp . . . . . 0 C--O 1.231 0.092 0 CA-C-O 120.832 0.349 . . . . 0.0 110.421 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -99.4 7.51 59.92 Favored Glycine 0 CA--C 1.523 0.568 0 N-CA-C 110.821 -0.912 . . . . 0.0 110.821 179.856 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.328 -0.339 0 CA-C-O 120.837 0.351 . . . . 0.0 110.58 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--O 1.231 0.092 0 CA-C-O 120.803 0.335 . . . . 0.0 110.574 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -101.52 3.69 53.87 Favored Glycine 0 CA--C 1.525 0.665 0 N-CA-C 110.953 -0.859 . . . . 0.0 110.953 179.93 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.329 -0.305 0 CA-C-O 120.911 0.386 . . . . 0.0 110.514 -179.944 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' DAL . . . . . 0.417 ' H2 ' ' H ' ' A' ' 2' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.417 ' H ' ' H2 ' ' A' ' 1' ' ' DAL . 3.6 mp -40.16 -83.2 0.01 OUTLIER 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.554 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -99.59 -2.69 56.42 Favored Glycine 0 CA--C 1.525 0.658 0 N-CA-C 110.917 -0.873 . . . . 0.0 110.917 179.941 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -76.29 159.68 30.34 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-O 120.823 0.345 . . . . 0.0 110.508 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 13.4 t . . . . . 0 C--O 1.219 -0.511 0 CA-C-O 118.005 -0.997 . . . . 0.0 110.486 -179.973 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -72.01 -32.15 66.89 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.315 -0.402 . . . . 0.0 110.216 179.822 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -99.76 -7.44 53.32 Favored Glycine 0 CA--C 1.522 0.516 0 N-CA-C 110.336 -1.105 . . . . 0.0 110.336 179.563 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -106.35 68.99 0.78 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-O 120.96 0.41 . . . . 0.0 110.326 179.939 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--O 1.221 -0.431 0 CA-C-O 118.013 -0.994 . . . . 0.0 110.584 -179.881 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -54.78 -72.95 0.06 Allowed 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.713 -179.853 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.33 11.89 51.34 Favored Glycine 0 CA--C 1.525 0.714 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 -179.843 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . 0.491 ' O ' ' C ' ' A' ' 5' ' ' THR . 0.1 OUTLIER -96.72 4.81 51.62 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-O 120.732 0.301 . . . . 0.0 110.59 -179.952 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.491 ' C ' ' O ' ' A' ' 4' ' ' CYS . 20.3 p . . . . . 0 C--O 1.22 -0.45 0 CA-C-O 118.058 -0.973 . . . . 0.0 110.627 -179.944 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.436 HD22 ' N ' ' A' ' 3' ' ' GLY . 0.8 OUTLIER -44.52 -85.24 0.0 OUTLIER 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.545 -179.915 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.436 ' N ' HD22 ' A' ' 2' ' ' LEU . . . -96.31 7.59 66.53 Favored Glycine 0 CA--C 1.525 0.674 0 N-CA-C 110.953 -0.859 . . . . 0.0 110.953 -179.967 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.2 OUTLIER -90.52 135.45 33.69 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-O 120.838 0.351 . . . . 0.0 110.522 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.516 ' O ' ' OG1' ' A' ' 5' ' ' THR . 1.5 p . . . . . 0 C--O 1.22 -0.49 0 CA-C-O 118.003 -0.999 . . . . 0.0 110.544 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 3.5 mm? -42.55 -72.73 0.06 Allowed 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.685 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -97.29 -15.25 38.87 Favored Glycine 0 CA--C 1.525 0.661 0 N-CA-C 110.96 -0.856 . . . . 0.0 110.96 179.934 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -78.45 3.41 15.95 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-O 120.82 0.343 . . . . 0.0 110.619 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 2.1 m . . . . . 0 C--O 1.221 -0.436 0 CA-C-O 117.987 -1.006 . . . . 0.0 110.519 179.986 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' DAL . . . . . 0.459 ' O ' ' OXT' ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.453 HD13 ' H ' ' A' ' 2' ' ' LEU . 6.4 mp -68.54 -29.04 67.52 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.275 -0.42 . . . . 0.0 110.467 179.852 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.46 -21.58 9.2 Favored Glycine 0 CA--C 1.525 0.683 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -82.6 -12.3 57.79 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-O 120.752 0.31 . . . . 0.0 110.63 -179.908 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.459 ' OXT' ' O ' ' A' ' 1' ' ' DAL . 3.1 t . . . . . 0 C--O 1.22 -0.5 0 CA-C-O 117.959 -1.02 . . . . 0.0 110.591 179.859 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' DAL . . . . . 0.573 ' O ' ' OG1' ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.496 HD13 ' H ' ' A' ' 2' ' ' LEU . 0.0 OUTLIER -65.64 -39.01 90.98 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.417 -0.356 . . . . 0.0 110.392 179.855 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.96 6.13 43.25 Favored Glycine 0 CA--C 1.526 0.74 0 N-CA-C 111.061 -0.815 . . . . 0.0 111.061 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -118.53 13.37 13.44 Favored 'General case' 0 C--N 1.33 -0.265 0 C-N-CA 120.847 -0.341 . . . . 0.0 111.002 -179.855 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.573 ' OG1' ' O ' ' A' ' 1' ' ' DAL . 12.9 m . . . . . 0 C--O 1.22 -0.484 0 CA-C-O 117.905 -1.045 . . . . 0.0 110.56 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.402 ' HG ' ' H ' ' A' ' 3' ' ' GLY . 0.5 OUTLIER -66.75 -43.69 83.47 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.565 179.939 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.402 ' H ' ' HG ' ' A' ' 2' ' ' LEU . . . -104.46 -1.36 43.77 Favored Glycine 0 CA--C 1.526 0.749 0 N-CA-C 111.103 -0.799 . . . . 0.0 111.103 -179.917 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -108.15 169.07 8.85 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-O 120.789 0.328 . . . . 0.0 110.586 -179.947 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 81.3 p . . . . . 0 C--O 1.221 -0.442 0 CA-C-O 117.983 -1.008 . . . . 0.0 110.448 179.918 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.41 ' H ' ' HG ' ' A' ' 2' ' ' LEU . 5.2 mt -79.45 -62.25 1.75 Allowed 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.33 -0.395 . . . . 0.0 110.074 179.614 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.48 -0.38 43.41 Favored Glycine 0 CA--C 1.525 0.691 0 N-CA-C 110.47 -1.052 . . . . 0.0 110.47 179.505 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -84.56 137.63 33.2 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-O 120.812 0.339 . . . . 0.0 110.603 -179.911 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.219 -0.502 0 CA-C-O 118.007 -0.997 . . . . 0.0 110.568 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 17.2 mt -64.94 -36.43 84.34 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.799 -179.882 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -103.56 -21.67 9.64 Favored Glycine 0 CA--C 1.525 0.702 0 N-CA-C 110.968 -0.853 . . . . 0.0 110.968 -179.924 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -83.9 131.27 34.88 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-O 120.762 0.315 . . . . 0.0 110.635 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.219 -0.509 0 CA-C-O 118.086 -0.959 . . . . 0.0 110.535 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 68.4 mt -75.81 -53.53 8.34 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.124 -0.489 . . . . 0.0 110.667 -179.891 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -101.84 -0.78 52.22 Favored Glycine 0 CA--C 1.524 0.656 0 N-CA-C 110.987 -0.845 . . . . 0.0 110.987 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . 0.574 ' O ' ' OG1' ' A' ' 5' ' ' THR . 0.1 OUTLIER -95.14 -5.58 43.79 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-O 120.728 0.299 . . . . 0.0 110.595 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.574 ' OG1' ' O ' ' A' ' 4' ' ' CYS . 0.2 OUTLIER . . . . . 0 C--O 1.22 -0.468 0 CA-C-O 117.989 -1.005 . . . . 0.0 110.51 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' DAL . . . . . 0.658 ' O ' ' N ' ' A' ' 3' ' ' GLY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.439 ' C ' ' O ' ' A' ' 1' ' ' DAL . 4.7 tt -36.89 -21.46 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.575 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.658 ' N ' ' O ' ' A' ' 1' ' ' DAL . . . -104.59 -30.34 4.97 Favored Glycine 0 CA--C 1.526 0.758 0 N-CA-C 111.089 -0.804 . . . . 0.0 111.089 -179.911 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . 0.575 ' N ' ' O ' ' A' ' 1' ' ' DAL . 0.0 OUTLIER -81.13 -55.91 4.43 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 120.713 0.292 . . . . 0.0 110.768 -179.835 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.469 ' H ' ' HB1' ' A' ' 1' ' ' DAL . 3.5 t . . . . . 0 C--O 1.221 -0.444 0 CA-C-O 117.979 -1.01 . . . . 0.0 110.642 -179.93 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -46.21 -78.16 0.02 OUTLIER 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.303 -0.408 . . . . 0.0 110.255 179.848 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.63 -4.38 42.95 Favored Glycine 0 CA--C 1.525 0.683 0 N-CA-C 110.835 -0.906 . . . . 0.0 110.835 179.766 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -70.34 163.62 26.21 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-O 120.861 0.362 . . . . 0.0 110.724 -179.858 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 5.8 t . . . . . 0 C--O 1.22 -0.482 0 CA-C-O 117.989 -1.005 . . . . 0.0 110.461 179.907 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.456 HD11 ' H ' ' A' ' 2' ' ' LEU . 10.4 mp -57.48 -74.71 0.05 Allowed 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.421 179.946 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -99.4 7.51 59.92 Favored Glycine 0 CA--C 1.523 0.568 0 N-CA-C 110.821 -0.912 . . . . 0.0 110.821 179.856 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . 0.532 ' C ' ' OG1' ' A' ' 5' ' ' THR . 0.5 OUTLIER -97.03 165.89 11.86 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-O 120.837 0.351 . . . . 0.0 110.58 179.994 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.532 ' OG1' ' C ' ' A' ' 4' ' ' CYS . 0.2 OUTLIER . . . . . 0 C--O 1.221 -0.438 0 CA-C-O 118.021 -0.99 . . . . 0.0 110.532 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' DAL . . . . . 0.445 ' H ' ' H ' ' A' ' 2' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.445 ' H ' ' H ' ' A' ' 1' ' ' DAL . 0.7 OUTLIER -50.66 -77.96 0.02 OUTLIER 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.156 -0.474 . . . . 0.0 110.574 179.967 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -101.52 3.69 53.87 Favored Glycine 0 CA--C 1.525 0.665 0 N-CA-C 110.953 -0.859 . . . . 0.0 110.953 179.93 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -85.14 38.35 0.72 Allowed 'General case' 0 C--N 1.329 -0.305 0 CA-C-O 120.911 0.386 . . . . 0.0 110.514 -179.944 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 72.3 m . . . . . 0 C--O 1.22 -0.451 0 CA-C-O 117.995 -1.002 . . . . 0.0 110.561 179.959 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 3.6 mp . . . . . 0 C--O 1.231 0.115 0 CA-C-O 120.778 0.323 . . . . 0.0 110.554 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -99.59 -2.69 56.42 Favored Glycine 0 CA--C 1.525 0.658 0 N-CA-C 110.917 -0.873 . . . . 0.0 110.917 179.941 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.329 -0.299 0 CA-C-O 120.823 0.345 . . . . 0.0 110.508 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 2' ' ' LEU . . . . . 0.451 HD13 ' HA ' ' A' ' 2' ' ' LEU . 0.9 OUTLIER . . . . . 0 C--O 1.231 0.114 0 CA-C-O 120.934 0.397 . . . . 0.0 110.216 . . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -99.76 -7.44 53.32 Favored Glycine 0 CA--C 1.522 0.516 0 N-CA-C 110.336 -1.105 . . . . 0.0 110.336 179.563 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.329 -0.31 0 CA-C-O 120.96 0.41 . . . . 0.0 110.326 179.939 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--O 1.23 0.051 0 CA-C-O 120.753 0.311 . . . . 0.0 110.713 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.33 11.89 51.34 Favored Glycine 0 CA--C 1.525 0.714 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 -179.843 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.328 -0.337 0 CA-C-O 120.732 0.301 . . . . 0.0 110.59 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 2' ' ' LEU . . . . . 0.443 HD23 ' N ' ' A' ' 3' ' ' GLY . 0.8 OUTLIER . . . . . 0 C--O 1.231 0.126 0 CA-C-O 120.739 0.304 . . . . 0.0 110.545 . . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 3' ' ' GLY . . . . . 0.443 ' N ' HD23 ' A' ' 2' ' ' LEU . . . -96.31 7.59 66.53 Favored Glycine 0 CA--C 1.525 0.674 0 N-CA-C 110.953 -0.859 . . . . 0.0 110.953 -179.967 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.328 -0.327 0 CA-C-O 120.838 0.351 . . . . 0.0 110.522 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 2' ' ' LEU . . . . . 0.409 HD13 ' HA ' ' A' ' 2' ' ' LEU . 3.5 mm? . . . . . 0 C--O 1.231 0.096 0 CA-C-O 120.776 0.322 . . . . 0.0 110.685 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -97.29 -15.25 38.87 Favored Glycine 0 CA--C 1.525 0.661 0 N-CA-C 110.96 -0.856 . . . . 0.0 110.96 179.934 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.329 -0.293 0 CA-C-O 120.82 0.343 . . . . 0.0 110.619 179.948 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 2' ' ' LEU . . . . . 0.644 HD12 ' N ' ' A' ' 2' ' ' LEU . 6.4 mp . . . . . 0 N--CA 1.457 -0.119 0 CA-C-O 120.895 0.379 . . . . 0.0 110.467 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.46 -21.58 9.2 Favored Glycine 0 CA--C 1.525 0.683 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.33 -0.253 0 CA-C-O 120.752 0.31 . . . . 0.0 110.63 -179.908 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 2' ' ' LEU . . . . . 0.465 HD12 ' N ' ' A' ' 2' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.123 0 CA-C-O 120.732 0.301 . . . . 0.0 110.392 . . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.96 6.13 43.25 Favored Glycine 0 CA--C 1.526 0.74 0 N-CA-C 111.061 -0.815 . . . . 0.0 111.061 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.33 -0.265 0 C-N-CA 120.847 -0.341 . . . . 0.0 111.002 -179.855 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--O 1.231 0.117 0 CA-C-O 120.805 0.336 . . . . 0.0 110.565 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.46 -1.36 43.77 Favored Glycine 0 CA--C 1.526 0.749 0 N-CA-C 111.103 -0.799 . . . . 0.0 111.103 -179.917 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.329 -0.297 0 CA-C-O 120.789 0.328 . . . . 0.0 110.586 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 5.2 mt . . . . . 0 C--O 1.232 0.151 0 CA-C-O 120.846 0.355 . . . . 0.0 110.074 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.48 -0.38 43.41 Favored Glycine 0 CA--C 1.525 0.691 0 N-CA-C 110.47 -1.052 . . . . 0.0 110.47 179.505 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.33 -0.262 0 CA-C-O 120.812 0.339 . . . . 0.0 110.603 -179.911 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 17.2 mt . . . . . 0 C--O 1.23 0.075 0 CA-C-O 120.751 0.31 . . . . 0.0 110.799 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -103.56 -21.67 9.64 Favored Glycine 0 CA--C 1.525 0.702 0 N-CA-C 110.968 -0.853 . . . . 0.0 110.968 -179.924 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.328 -0.34 0 CA-C-O 120.762 0.315 . . . . 0.0 110.635 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 68.4 mt . . . . . 0 C--O 1.231 0.126 0 CA-C-O 120.767 0.317 . . . . 0.0 110.667 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -101.84 -0.78 52.22 Favored Glycine 0 CA--C 1.524 0.656 0 N-CA-C 110.987 -0.845 . . . . 0.0 110.987 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.329 -0.312 0 CA-C-O 120.728 0.299 . . . . 0.0 110.595 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 4.7 tt . . . . . 0 C--O 1.232 0.159 0 CA-C-O 120.807 0.337 . . . . 0.0 110.575 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.59 -30.34 4.97 Favored Glycine 0 CA--C 1.526 0.758 0 N-CA-C 111.089 -0.804 . . . . 0.0 111.089 -179.911 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.33 -0.265 0 CA-C-O 120.713 0.292 . . . . 0.0 110.768 -179.835 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 2' ' ' LEU . . . . . 0.475 HD13 ' HA ' ' A' ' 2' ' ' LEU . 0.2 OUTLIER . . . . . 0 N--CA 1.458 -0.071 0 CA-C-O 120.799 0.333 . . . . 0.0 110.255 . . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.63 -4.38 42.95 Favored Glycine 0 CA--C 1.525 0.683 0 N-CA-C 110.835 -0.906 . . . . 0.0 110.835 179.766 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.329 -0.314 0 CA-C-O 120.861 0.362 . . . . 0.0 110.724 -179.858 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 2' ' ' LEU . . . . . 0.546 HD12 ' N ' ' A' ' 2' ' ' LEU . 10.4 mp . . . . . 0 C--O 1.231 0.092 0 CA-C-O 120.832 0.349 . . . . 0.0 110.421 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -99.4 7.51 59.92 Favored Glycine 0 CA--C 1.523 0.568 0 N-CA-C 110.821 -0.912 . . . . 0.0 110.821 179.856 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.328 -0.339 0 CA-C-O 120.837 0.351 . . . . 0.0 110.58 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--O 1.231 0.092 0 CA-C-O 120.803 0.335 . . . . 0.0 110.574 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -101.52 3.69 53.87 Favored Glycine 0 CA--C 1.525 0.665 0 N-CA-C 110.953 -0.859 . . . . 0.0 110.953 179.93 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.329 -0.305 0 CA-C-O 120.911 0.386 . . . . 0.0 110.514 -179.944 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 3.6 mp -40.16 -83.2 0.01 OUTLIER 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.554 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -99.59 -2.69 56.42 Favored Glycine 0 CA--C 1.525 0.658 0 N-CA-C 110.917 -0.873 . . . . 0.0 110.917 179.941 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -76.29 159.68 30.34 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-O 120.823 0.345 . . . . 0.0 110.508 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 13.4 t . . . . . 0 C--O 1.219 -0.511 0 CA-C-O 118.005 -0.997 . . . . 0.0 110.486 -179.973 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.451 HD13 ' HA ' ' A' ' 2' ' ' LEU . 0.9 OUTLIER -72.01 -32.15 66.89 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.315 -0.402 . . . . 0.0 110.216 179.822 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -99.76 -7.44 53.32 Favored Glycine 0 CA--C 1.522 0.516 0 N-CA-C 110.336 -1.105 . . . . 0.0 110.336 179.563 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -106.35 68.99 0.78 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-O 120.96 0.41 . . . . 0.0 110.326 179.939 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--O 1.221 -0.431 0 CA-C-O 118.013 -0.994 . . . . 0.0 110.584 -179.881 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 1' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -54.78 -72.95 0.06 Allowed 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.713 -179.853 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.33 11.89 51.34 Favored Glycine 0 CA--C 1.525 0.714 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 -179.843 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' CYS . . . . . 0.491 ' O ' ' C ' ' A' ' 5' ' ' THR . 0.1 OUTLIER -96.72 4.81 51.62 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-O 120.732 0.301 . . . . 0.0 110.59 -179.952 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.491 ' C ' ' O ' ' A' ' 4' ' ' CYS . 20.3 p . . . . . 0 C--O 1.22 -0.45 0 CA-C-O 118.058 -0.973 . . . . 0.0 110.627 -179.944 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.443 HD23 ' N ' ' A' ' 3' ' ' GLY . 0.8 OUTLIER -44.52 -85.24 0.0 OUTLIER 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.545 -179.915 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.443 ' N ' HD23 ' A' ' 2' ' ' LEU . . . -96.31 7.59 66.53 Favored Glycine 0 CA--C 1.525 0.674 0 N-CA-C 110.953 -0.859 . . . . 0.0 110.953 -179.967 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.2 OUTLIER -90.52 135.45 33.69 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-O 120.838 0.351 . . . . 0.0 110.522 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.516 ' O ' ' OG1' ' A' ' 5' ' ' THR . 1.5 p . . . . . 0 C--O 1.22 -0.49 0 CA-C-O 118.003 -0.999 . . . . 0.0 110.544 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.409 HD13 ' HA ' ' A' ' 2' ' ' LEU . 3.5 mm? -42.55 -72.73 0.06 Allowed 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.685 179.955 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -97.29 -15.25 38.87 Favored Glycine 0 CA--C 1.525 0.661 0 N-CA-C 110.96 -0.856 . . . . 0.0 110.96 179.934 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -78.45 3.41 15.95 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-O 120.82 0.343 . . . . 0.0 110.619 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 2.1 m . . . . . 0 C--O 1.221 -0.436 0 CA-C-O 117.987 -1.006 . . . . 0.0 110.519 179.986 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' DAL . . . . . 0.584 ' HB1' HG22 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.644 HD12 ' N ' ' A' ' 2' ' ' LEU . 6.4 mp -68.54 -29.04 67.52 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.275 -0.42 . . . . 0.0 110.467 179.852 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.46 -21.58 9.2 Favored Glycine 0 CA--C 1.525 0.683 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -82.6 -12.3 57.79 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-O 120.752 0.31 . . . . 0.0 110.63 -179.908 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.584 HG22 ' HB1' ' A' ' 1' ' ' DAL . 3.1 t . . . . . 0 C--O 1.22 -0.5 0 CA-C-O 117.959 -1.02 . . . . 0.0 110.591 179.859 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 1' ' ' DAL . . . . . 0.571 ' O ' ' OG1' ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.526 ' CD1' ' H ' ' A' ' 2' ' ' LEU . 0.0 OUTLIER -65.64 -39.01 90.98 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.417 -0.356 . . . . 0.0 110.392 179.855 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.96 6.13 43.25 Favored Glycine 0 CA--C 1.526 0.74 0 N-CA-C 111.061 -0.815 . . . . 0.0 111.061 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -118.53 13.37 13.44 Favored 'General case' 0 C--N 1.33 -0.265 0 C-N-CA 120.847 -0.341 . . . . 0.0 111.002 -179.855 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.571 ' OG1' ' O ' ' A' ' 1' ' ' DAL . 12.9 m . . . . . 0 C--O 1.22 -0.484 0 CA-C-O 117.905 -1.045 . . . . 0.0 110.56 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 1' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -66.75 -43.69 83.47 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.565 179.939 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.46 -1.36 43.77 Favored Glycine 0 CA--C 1.526 0.749 0 N-CA-C 111.103 -0.799 . . . . 0.0 111.103 -179.917 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -108.15 169.07 8.85 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-O 120.789 0.328 . . . . 0.0 110.586 -179.947 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 81.3 p . . . . . 0 C--O 1.221 -0.442 0 CA-C-O 117.983 -1.008 . . . . 0.0 110.448 179.918 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 5.2 mt -79.45 -62.25 1.75 Allowed 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.33 -0.395 . . . . 0.0 110.074 179.614 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.48 -0.38 43.41 Favored Glycine 0 CA--C 1.525 0.691 0 N-CA-C 110.47 -1.052 . . . . 0.0 110.47 179.505 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -84.56 137.63 33.2 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-O 120.812 0.339 . . . . 0.0 110.603 -179.911 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.219 -0.502 0 CA-C-O 118.007 -0.997 . . . . 0.0 110.568 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 1' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 17.2 mt -64.94 -36.43 84.34 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.799 -179.882 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -103.56 -21.67 9.64 Favored Glycine 0 CA--C 1.525 0.702 0 N-CA-C 110.968 -0.853 . . . . 0.0 110.968 -179.924 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -83.9 131.27 34.88 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-O 120.762 0.315 . . . . 0.0 110.635 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.219 -0.509 0 CA-C-O 118.086 -0.959 . . . . 0.0 110.535 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 68.4 mt -75.81 -53.53 8.34 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.124 -0.489 . . . . 0.0 110.667 -179.891 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -101.84 -0.78 52.22 Favored Glycine 0 CA--C 1.524 0.656 0 N-CA-C 110.987 -0.845 . . . . 0.0 110.987 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' CYS . . . . . 0.571 ' O ' ' OG1' ' A' ' 5' ' ' THR . 0.1 OUTLIER -95.14 -5.58 43.79 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-O 120.728 0.299 . . . . 0.0 110.595 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.571 ' OG1' ' O ' ' A' ' 4' ' ' CYS . 0.2 OUTLIER . . . . . 0 C--O 1.22 -0.468 0 CA-C-O 117.989 -1.005 . . . . 0.0 110.51 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 1' ' ' DAL . . . . . 0.758 ' HB1' HG22 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.439 ' C ' ' O ' ' A' ' 1' ' ' DAL . 4.7 tt -36.89 -21.46 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.575 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.658 ' N ' ' O ' ' A' ' 1' ' ' DAL . . . -104.59 -30.34 4.97 Favored Glycine 0 CA--C 1.526 0.758 0 N-CA-C 111.089 -0.804 . . . . 0.0 111.089 -179.911 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 4' ' ' CYS . . . . . 0.575 ' N ' ' O ' ' A' ' 1' ' ' DAL . 0.0 OUTLIER -81.13 -55.91 4.43 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 120.713 0.292 . . . . 0.0 110.768 -179.835 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.758 HG22 ' HB1' ' A' ' 1' ' ' DAL . 3.5 t . . . . . 0 C--O 1.221 -0.444 0 CA-C-O 117.979 -1.01 . . . . 0.0 110.642 -179.93 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 1' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.475 HD13 ' HA ' ' A' ' 2' ' ' LEU . 0.2 OUTLIER -46.21 -78.16 0.02 OUTLIER 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.303 -0.408 . . . . 0.0 110.255 179.848 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.63 -4.38 42.95 Favored Glycine 0 CA--C 1.525 0.683 0 N-CA-C 110.835 -0.906 . . . . 0.0 110.835 179.766 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -70.34 163.62 26.21 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-O 120.861 0.362 . . . . 0.0 110.724 -179.858 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 5.8 t . . . . . 0 C--O 1.22 -0.482 0 CA-C-O 117.989 -1.005 . . . . 0.0 110.461 179.907 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.546 HD12 ' N ' ' A' ' 2' ' ' LEU . 10.4 mp -57.48 -74.71 0.05 Allowed 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.421 179.946 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -99.4 7.51 59.92 Favored Glycine 0 CA--C 1.523 0.568 0 N-CA-C 110.821 -0.912 . . . . 0.0 110.821 179.856 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' CYS . . . . . 0.532 ' C ' ' OG1' ' A' ' 5' ' ' THR . 0.5 OUTLIER -97.03 165.89 11.86 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-O 120.837 0.351 . . . . 0.0 110.58 179.994 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.532 ' OG1' ' C ' ' A' ' 4' ' ' CYS . 0.2 OUTLIER . . . . . 0 C--O 1.221 -0.438 0 CA-C-O 118.021 -0.99 . . . . 0.0 110.532 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 1' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -50.66 -77.96 0.02 OUTLIER 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.156 -0.474 . . . . 0.0 110.574 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -101.52 3.69 53.87 Favored Glycine 0 CA--C 1.525 0.665 0 N-CA-C 110.953 -0.859 . . . . 0.0 110.953 179.93 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -85.14 38.35 0.72 Allowed 'General case' 0 C--N 1.329 -0.305 0 CA-C-O 120.911 0.386 . . . . 0.0 110.514 -179.944 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 72.3 m . . . . . 0 C--O 1.22 -0.451 0 CA-C-O 117.995 -1.002 . . . . 0.0 110.561 179.959 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 3.6 mp . . . . . 0 C--O 1.231 0.115 0 CA-C-O 120.778 0.323 . . . . 0.0 110.554 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -99.59 -2.69 56.42 Favored Glycine 0 CA--C 1.525 0.658 0 N-CA-C 110.917 -0.873 . . . . 0.0 110.917 179.941 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.329 -0.299 0 CA-C-O 120.823 0.345 . . . . 0.0 110.508 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . 0.451 HD13 ' HA ' ' A' ' 2' ' ' LEU . 0.9 OUTLIER . . . . . 0 C--O 1.231 0.114 0 CA-C-O 120.934 0.397 . . . . 0.0 110.216 . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -99.76 -7.44 53.32 Favored Glycine 0 CA--C 1.522 0.516 0 N-CA-C 110.336 -1.105 . . . . 0.0 110.336 179.563 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.329 -0.31 0 CA-C-O 120.96 0.41 . . . . 0.0 110.326 179.939 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--O 1.23 0.051 0 CA-C-O 120.753 0.311 . . . . 0.0 110.713 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.33 11.89 51.34 Favored Glycine 0 CA--C 1.525 0.714 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 -179.843 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.328 -0.337 0 CA-C-O 120.732 0.301 . . . . 0.0 110.59 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . 0.443 HD23 ' N ' ' A' ' 3' ' ' GLY . 0.8 OUTLIER . . . . . 0 C--O 1.231 0.126 0 CA-C-O 120.739 0.304 . . . . 0.0 110.545 . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . 0.443 ' N ' HD23 ' A' ' 2' ' ' LEU . . . -96.31 7.59 66.53 Favored Glycine 0 CA--C 1.525 0.674 0 N-CA-C 110.953 -0.859 . . . . 0.0 110.953 -179.967 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.328 -0.327 0 CA-C-O 120.838 0.351 . . . . 0.0 110.522 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . 0.409 HD13 ' HA ' ' A' ' 2' ' ' LEU . 3.5 mm? . . . . . 0 C--O 1.231 0.096 0 CA-C-O 120.776 0.322 . . . . 0.0 110.685 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -97.29 -15.25 38.87 Favored Glycine 0 CA--C 1.525 0.661 0 N-CA-C 110.96 -0.856 . . . . 0.0 110.96 179.934 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.329 -0.293 0 CA-C-O 120.82 0.343 . . . . 0.0 110.619 179.948 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . 0.644 HD12 ' N ' ' A' ' 2' ' ' LEU . 6.4 mp . . . . . 0 N--CA 1.457 -0.119 0 CA-C-O 120.895 0.379 . . . . 0.0 110.467 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.46 -21.58 9.2 Favored Glycine 0 CA--C 1.525 0.683 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.33 -0.253 0 CA-C-O 120.752 0.31 . . . . 0.0 110.63 -179.908 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . 0.465 HD12 ' N ' ' A' ' 2' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.123 0 CA-C-O 120.732 0.301 . . . . 0.0 110.392 . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.96 6.13 43.25 Favored Glycine 0 CA--C 1.526 0.74 0 N-CA-C 111.061 -0.815 . . . . 0.0 111.061 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.33 -0.265 0 C-N-CA 120.847 -0.341 . . . . 0.0 111.002 -179.855 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--O 1.231 0.117 0 CA-C-O 120.805 0.336 . . . . 0.0 110.565 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.46 -1.36 43.77 Favored Glycine 0 CA--C 1.526 0.749 0 N-CA-C 111.103 -0.799 . . . . 0.0 111.103 -179.917 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.329 -0.297 0 CA-C-O 120.789 0.328 . . . . 0.0 110.586 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 5.2 mt . . . . . 0 C--O 1.232 0.151 0 CA-C-O 120.846 0.355 . . . . 0.0 110.074 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.48 -0.38 43.41 Favored Glycine 0 CA--C 1.525 0.691 0 N-CA-C 110.47 -1.052 . . . . 0.0 110.47 179.505 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.33 -0.262 0 CA-C-O 120.812 0.339 . . . . 0.0 110.603 -179.911 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 17.2 mt . . . . . 0 C--O 1.23 0.075 0 CA-C-O 120.751 0.31 . . . . 0.0 110.799 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -103.56 -21.67 9.64 Favored Glycine 0 CA--C 1.525 0.702 0 N-CA-C 110.968 -0.853 . . . . 0.0 110.968 -179.924 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.328 -0.34 0 CA-C-O 120.762 0.315 . . . . 0.0 110.635 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 68.4 mt . . . . . 0 C--O 1.231 0.126 0 CA-C-O 120.767 0.317 . . . . 0.0 110.667 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -101.84 -0.78 52.22 Favored Glycine 0 CA--C 1.524 0.656 0 N-CA-C 110.987 -0.845 . . . . 0.0 110.987 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.329 -0.312 0 CA-C-O 120.728 0.299 . . . . 0.0 110.595 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 4.7 tt . . . . . 0 C--O 1.232 0.159 0 CA-C-O 120.807 0.337 . . . . 0.0 110.575 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.59 -30.34 4.97 Favored Glycine 0 CA--C 1.526 0.758 0 N-CA-C 111.089 -0.804 . . . . 0.0 111.089 -179.911 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.33 -0.265 0 CA-C-O 120.713 0.292 . . . . 0.0 110.768 -179.835 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . 0.475 HD13 ' HA ' ' A' ' 2' ' ' LEU . 0.2 OUTLIER . . . . . 0 N--CA 1.458 -0.071 0 CA-C-O 120.799 0.333 . . . . 0.0 110.255 . . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.63 -4.38 42.95 Favored Glycine 0 CA--C 1.525 0.683 0 N-CA-C 110.835 -0.906 . . . . 0.0 110.835 179.766 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.329 -0.314 0 CA-C-O 120.861 0.362 . . . . 0.0 110.724 -179.858 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . 0.546 HD12 ' N ' ' A' ' 2' ' ' LEU . 10.4 mp . . . . . 0 C--O 1.231 0.092 0 CA-C-O 120.832 0.349 . . . . 0.0 110.421 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -99.4 7.51 59.92 Favored Glycine 0 CA--C 1.523 0.568 0 N-CA-C 110.821 -0.912 . . . . 0.0 110.821 179.856 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.328 -0.339 0 CA-C-O 120.837 0.351 . . . . 0.0 110.58 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--O 1.231 0.092 0 CA-C-O 120.803 0.335 . . . . 0.0 110.574 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -101.52 3.69 53.87 Favored Glycine 0 CA--C 1.525 0.665 0 N-CA-C 110.953 -0.859 . . . . 0.0 110.953 179.93 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.329 -0.305 0 CA-C-O 120.911 0.386 . . . . 0.0 110.514 -179.944 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 3.6 mp -40.16 -83.2 0.01 OUTLIER 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.554 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -99.59 -2.69 56.42 Favored Glycine 0 CA--C 1.525 0.658 0 N-CA-C 110.917 -0.873 . . . . 0.0 110.917 179.941 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -76.29 159.68 30.34 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-O 120.823 0.345 . . . . 0.0 110.508 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 13.4 t . . . . . 0 C--O 1.219 -0.511 0 CA-C-O 118.005 -0.997 . . . . 0.0 110.486 -179.973 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.451 HD13 ' HA ' ' A' ' 2' ' ' LEU . 0.9 OUTLIER -72.01 -32.15 66.89 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.315 -0.402 . . . . 0.0 110.216 179.822 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -99.76 -7.44 53.32 Favored Glycine 0 CA--C 1.522 0.516 0 N-CA-C 110.336 -1.105 . . . . 0.0 110.336 179.563 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -106.35 68.99 0.78 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-O 120.96 0.41 . . . . 0.0 110.326 179.939 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--O 1.221 -0.431 0 CA-C-O 118.013 -0.994 . . . . 0.0 110.584 -179.881 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -54.78 -72.95 0.06 Allowed 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.713 -179.853 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.33 11.89 51.34 Favored Glycine 0 CA--C 1.525 0.714 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 -179.843 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . 0.491 ' O ' ' C ' ' A' ' 5' ' ' THR . 0.1 OUTLIER -96.72 4.81 51.62 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-O 120.732 0.301 . . . . 0.0 110.59 -179.952 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.491 ' C ' ' O ' ' A' ' 4' ' ' CYS . 20.3 p . . . . . 0 C--O 1.22 -0.45 0 CA-C-O 118.058 -0.973 . . . . 0.0 110.627 -179.944 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.443 HD23 ' N ' ' A' ' 3' ' ' GLY . 0.8 OUTLIER -44.52 -85.24 0.0 OUTLIER 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.545 -179.915 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.443 ' N ' HD23 ' A' ' 2' ' ' LEU . . . -96.31 7.59 66.53 Favored Glycine 0 CA--C 1.525 0.674 0 N-CA-C 110.953 -0.859 . . . . 0.0 110.953 -179.967 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.2 OUTLIER -90.52 135.45 33.69 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-O 120.838 0.351 . . . . 0.0 110.522 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.516 ' O ' ' OG1' ' A' ' 5' ' ' THR . 1.5 p . . . . . 0 C--O 1.22 -0.49 0 CA-C-O 118.003 -0.999 . . . . 0.0 110.544 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.409 HD13 ' HA ' ' A' ' 2' ' ' LEU . 3.5 mm? -42.55 -72.73 0.06 Allowed 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.685 179.955 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -97.29 -15.25 38.87 Favored Glycine 0 CA--C 1.525 0.661 0 N-CA-C 110.96 -0.856 . . . . 0.0 110.96 179.934 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -78.45 3.41 15.95 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-O 120.82 0.343 . . . . 0.0 110.619 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 2.1 m . . . . . 0 C--O 1.221 -0.436 0 CA-C-O 117.987 -1.006 . . . . 0.0 110.519 179.986 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' DAL . . . . . 0.584 ' HB1' HG22 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.644 HD12 ' N ' ' A' ' 2' ' ' LEU . 6.4 mp -68.54 -29.04 67.52 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.275 -0.42 . . . . 0.0 110.467 179.852 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.46 -21.58 9.2 Favored Glycine 0 CA--C 1.525 0.683 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -82.6 -12.3 57.79 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-O 120.752 0.31 . . . . 0.0 110.63 -179.908 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.584 HG22 ' HB1' ' A' ' 1' ' ' DAL . 3.1 t . . . . . 0 C--O 1.22 -0.5 0 CA-C-O 117.959 -1.02 . . . . 0.0 110.591 179.859 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' DAL . . . . . 0.571 ' O ' ' OG1' ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.526 ' CD1' ' H ' ' A' ' 2' ' ' LEU . 0.0 OUTLIER -65.64 -39.01 90.98 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.417 -0.356 . . . . 0.0 110.392 179.855 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.96 6.13 43.25 Favored Glycine 0 CA--C 1.526 0.74 0 N-CA-C 111.061 -0.815 . . . . 0.0 111.061 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -118.53 13.37 13.44 Favored 'General case' 0 C--N 1.33 -0.265 0 C-N-CA 120.847 -0.341 . . . . 0.0 111.002 -179.855 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.571 ' OG1' ' O ' ' A' ' 1' ' ' DAL . 12.9 m . . . . . 0 C--O 1.22 -0.484 0 CA-C-O 117.905 -1.045 . . . . 0.0 110.56 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -66.75 -43.69 83.47 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.565 179.939 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.46 -1.36 43.77 Favored Glycine 0 CA--C 1.526 0.749 0 N-CA-C 111.103 -0.799 . . . . 0.0 111.103 -179.917 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -108.15 169.07 8.85 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-O 120.789 0.328 . . . . 0.0 110.586 -179.947 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 81.3 p . . . . . 0 C--O 1.221 -0.442 0 CA-C-O 117.983 -1.008 . . . . 0.0 110.448 179.918 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 5.2 mt -79.45 -62.25 1.75 Allowed 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.33 -0.395 . . . . 0.0 110.074 179.614 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.48 -0.38 43.41 Favored Glycine 0 CA--C 1.525 0.691 0 N-CA-C 110.47 -1.052 . . . . 0.0 110.47 179.505 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -84.56 137.63 33.2 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-O 120.812 0.339 . . . . 0.0 110.603 -179.911 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.219 -0.502 0 CA-C-O 118.007 -0.997 . . . . 0.0 110.568 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 17.2 mt -64.94 -36.43 84.34 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.799 -179.882 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -103.56 -21.67 9.64 Favored Glycine 0 CA--C 1.525 0.702 0 N-CA-C 110.968 -0.853 . . . . 0.0 110.968 -179.924 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -83.9 131.27 34.88 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-O 120.762 0.315 . . . . 0.0 110.635 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.219 -0.509 0 CA-C-O 118.086 -0.959 . . . . 0.0 110.535 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 68.4 mt -75.81 -53.53 8.34 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.124 -0.489 . . . . 0.0 110.667 -179.891 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -101.84 -0.78 52.22 Favored Glycine 0 CA--C 1.524 0.656 0 N-CA-C 110.987 -0.845 . . . . 0.0 110.987 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . 0.571 ' O ' ' OG1' ' A' ' 5' ' ' THR . 0.1 OUTLIER -95.14 -5.58 43.79 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-O 120.728 0.299 . . . . 0.0 110.595 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.571 ' OG1' ' O ' ' A' ' 4' ' ' CYS . 0.2 OUTLIER . . . . . 0 C--O 1.22 -0.468 0 CA-C-O 117.989 -1.005 . . . . 0.0 110.51 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' DAL . . . . . 0.758 ' HB1' HG22 ' A' ' 5' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.439 ' C ' ' O ' ' A' ' 1' ' ' DAL . 4.7 tt -36.89 -21.46 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.575 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.658 ' N ' ' O ' ' A' ' 1' ' ' DAL . . . -104.59 -30.34 4.97 Favored Glycine 0 CA--C 1.526 0.758 0 N-CA-C 111.089 -0.804 . . . . 0.0 111.089 -179.911 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . 0.575 ' N ' ' O ' ' A' ' 1' ' ' DAL . 0.0 OUTLIER -81.13 -55.91 4.43 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 120.713 0.292 . . . . 0.0 110.768 -179.835 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.758 HG22 ' HB1' ' A' ' 1' ' ' DAL . 3.5 t . . . . . 0 C--O 1.221 -0.444 0 CA-C-O 117.979 -1.01 . . . . 0.0 110.642 -179.93 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.475 HD13 ' HA ' ' A' ' 2' ' ' LEU . 0.2 OUTLIER -46.21 -78.16 0.02 OUTLIER 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.303 -0.408 . . . . 0.0 110.255 179.848 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.63 -4.38 42.95 Favored Glycine 0 CA--C 1.525 0.683 0 N-CA-C 110.835 -0.906 . . . . 0.0 110.835 179.766 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -70.34 163.62 26.21 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-O 120.861 0.362 . . . . 0.0 110.724 -179.858 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 5.8 t . . . . . 0 C--O 1.22 -0.482 0 CA-C-O 117.989 -1.005 . . . . 0.0 110.461 179.907 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.546 HD12 ' N ' ' A' ' 2' ' ' LEU . 10.4 mp -57.48 -74.71 0.05 Allowed 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.421 179.946 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -99.4 7.51 59.92 Favored Glycine 0 CA--C 1.523 0.568 0 N-CA-C 110.821 -0.912 . . . . 0.0 110.821 179.856 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . 0.532 ' C ' ' OG1' ' A' ' 5' ' ' THR . 0.5 OUTLIER -97.03 165.89 11.86 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-O 120.837 0.351 . . . . 0.0 110.58 179.994 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.532 ' OG1' ' C ' ' A' ' 4' ' ' CYS . 0.2 OUTLIER . . . . . 0 C--O 1.221 -0.438 0 CA-C-O 118.021 -0.99 . . . . 0.0 110.532 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -50.66 -77.96 0.02 OUTLIER 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.156 -0.474 . . . . 0.0 110.574 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -101.52 3.69 53.87 Favored Glycine 0 CA--C 1.525 0.665 0 N-CA-C 110.953 -0.859 . . . . 0.0 110.953 179.93 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -85.14 38.35 0.72 Allowed 'General case' 0 C--N 1.329 -0.305 0 CA-C-O 120.911 0.386 . . . . 0.0 110.514 -179.944 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 72.3 m . . . . . 0 C--O 1.22 -0.451 0 CA-C-O 117.995 -1.002 . . . . 0.0 110.561 179.959 . . . . . . . . 0 0 . 1 stop_ save_