data_2nmq_residue save_MolProbity _Software.Sf_category software _Software.Sf_framecode MolProbity _Software.Entry_ID ? _Software.ID 1 _Software.Name MolProbity _Software.Version 4.0 _Software.Details . save_ save_CYRANGE _Software.Sf_category software _Software.Sf_framecode CYRANGE _Software.Entry_ID ? _Software.ID 2 _Software.Name CYRANGE _Software.Version 2.0 _Software.Details . save_ save_Structure_validation_residue _Structure_validation_residue.Sf_category structure_validation _Structure_validation_residue.Sf_framecode Structure_validation_residue _Structure_validation_residue.Entry_ID ? _Structure_validation_residue.List_ID 1 _Structure_validation_residue.PDB_accession_code 2nmq _Structure_validation_residue.Date_analyzed 2016-10-08 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . 0 C--O 1.241 0.619 0 CA-C-O 121.396 0.617 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . . . -118.7 153.34 34.52 Favored 'General case' 0 C--O 1.24 0.581 0 N-CA-C 107.511 -1.292 . . . . 0.0 107.511 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . . . -120.5 144.78 47.84 Favored 'General case' 0 C--O 1.24 0.586 0 CA-C-O 121.452 0.644 . . . . 0.0 111.895 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.581 ' HA ' ' O ' ' A' ' 57' ' ' PHE . . . -127.47 124.93 39.54 Favored 'General case' 0 C--O 1.24 0.598 0 N-CA-C 107.481 -1.303 . . . . 0.0 107.481 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . . . -110.21 127.92 66.79 Favored 'Isoleucine or valine' 0 C--O 1.24 0.56 0 N-CA-C 105.49 -2.041 . . . . 0.0 105.49 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -107.35 115.0 47.68 Favored 'Isoleucine or valine' 0 C--O 1.239 0.551 0 CA-C-O 121.422 0.63 . . . . 0.0 110.081 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . . . -110.9 79.65 1.22 Allowed 'General case' 0 C--O 1.24 0.604 0 N-CA-C 106.625 -1.621 . . . . 0.0 106.625 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -97.41 173.47 28.68 Favored Glycine 0 CA--C 1.525 0.703 0 N-CA-C 114.304 0.482 . . . . 0.0 114.304 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . . . -73.85 -38.94 64.32 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 121.999 -0.706 . . . . 0.0 109.143 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . . . -110.61 -22.97 11.35 Favored 'General case' 0 C--O 1.24 0.588 0 N-CA-C 114.381 1.252 . . . . 0.0 114.381 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . . . -118.98 125.61 49.8 Favored 'General case' 0 C--O 1.24 0.568 0 N-CA-C 113.954 1.094 . . . . 0.0 113.954 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . . . -129.28 134.09 47.78 Favored 'General case' 0 C--O 1.24 0.567 0 N-CA-C 104.524 -2.399 . . . . 0.0 104.524 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 173.28 -170.49 43.64 Favored Glycine 0 CA--C 1.525 0.662 0 N-CA-C 115.724 1.049 . . . . 0.0 115.724 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . . . -146.64 152.04 38.24 Favored 'General case' 0 C--O 1.241 0.606 0 O-C-N 122.001 -0.706 . . . . 0.0 110.078 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . . . -147.56 168.48 21.86 Favored 'General case' 0 C--O 1.24 0.604 0 N-CA-C 105.767 -1.938 . . . . 0.0 105.767 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . . . -136.29 159.97 40.12 Favored 'General case' 0 C--O 1.24 0.582 0 CA-C-O 121.448 0.642 . . . . 0.0 110.846 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . . . -155.19 152.32 29.24 Favored 'General case' 0 C--O 1.24 0.604 0 N-CA-C 109.111 -0.699 . . . . 0.0 109.111 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . . . -108.35 132.64 53.52 Favored 'General case' 0 C--O 1.24 0.593 0 N-CA-C 107.118 -1.438 . . . . 0.0 107.118 -179.94 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -151.21 156.06 40.13 Favored 'General case' 0 C--O 1.241 0.607 0 N-CA-C 109.306 -0.628 . . . . 0.0 109.306 179.951 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . . . -77.14 -21.43 14.41 Favored 'Isoleucine or valine' 0 C--O 1.24 0.597 0 N-CA-C 115.51 1.67 . . . . 0.0 115.51 -179.939 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . . . -150.27 166.81 28.82 Favored 'General case' 0 C--O 1.24 0.595 0 N-CA-C 107.675 -1.232 . . . . 0.0 107.675 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -67.13 -37.2 83.43 Favored 'General case' 0 C--O 1.241 0.614 0 N-CA-C 113.074 0.768 . . . . 0.0 113.074 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . . . -58.43 -46.76 85.85 Favored 'General case' 0 C--O 1.241 0.612 0 CA-C-O 121.427 0.632 . . . . 0.0 112.377 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' THR . . . . . . . . . . . . . . . -59.4 -38.8 81.49 Favored 'General case' 0 C--O 1.24 0.572 0 CA-C-O 121.387 0.613 . . . . 0.0 110.577 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.716 ' O ' ' N ' ' A' ' 34' ' ' ALA . . . -62.71 -79.4 0.03 OUTLIER 'General case' 0 C--O 1.24 0.564 0 N-CA-C 104.801 -2.296 . . . . 0.0 104.801 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . 0.593 ' C ' ' O ' ' A' ' 31' ' ' ALA . . . -17.24 -50.19 0.0 OUTLIER 'General case' 0 C--O 1.24 0.602 0 CA-C-O 121.409 0.623 . . . . 0.0 112.68 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . 0.614 ' N ' ' O ' ' A' ' 31' ' ' ALA . . . -62.74 -41.44 99.19 Favored 'General case' 0 C--O 1.24 0.602 0 CA-C-O 121.393 0.616 . . . . 0.0 112.52 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . 0.716 ' N ' ' O ' ' A' ' 31' ' ' ALA . . . -65.33 -45.62 83.52 Favored 'General case' 0 C--O 1.241 0.646 0 CA-C-O 121.403 0.62 . . . . 0.0 109.553 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' PHE . . . . . . . . . . . . . . . -63.33 -40.3 96.92 Favored 'General case' 0 C--O 1.24 0.553 0 CA-C-O 121.396 0.617 . . . . 0.0 111.78 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . . . -57.64 -42.44 83.4 Favored 'General case' 0 C--O 1.239 0.55 0 N-CA-C 107.77 -1.196 . . . . 0.0 107.77 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . . . -64.84 -45.45 86.09 Favored 'General case' 0 C--O 1.24 0.591 0 CA-C-O 121.395 0.617 . . . . 0.0 110.827 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . . . . . . . . . . . -58.62 -51.36 70.23 Favored 'General case' 0 C--O 1.24 0.573 0 CA-C-O 121.426 0.631 . . . . 0.0 111.556 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -54.71 -42.87 72.01 Favored 'General case' 0 C--O 1.24 0.559 0 CA-C-O 121.4 0.619 . . . . 0.0 111.396 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . . . -62.59 -46.92 86.1 Favored 'General case' 0 C--O 1.239 0.552 0 CA-C-O 121.42 0.629 . . . . 0.0 111.997 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . . . -60.48 -21.21 62.14 Favored 'General case' 0 C--O 1.24 0.596 0 CA-C-O 121.438 0.637 . . . . 0.0 111.466 179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . . . -101.71 9.17 41.21 Favored 'General case' 0 C--O 1.24 0.582 0 N-CA-C 113.777 1.029 . . . . 0.0 113.777 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 64.2 30.18 77.08 Favored Glycine 0 CA--C 1.524 0.634 0 N-CA-C 116.175 1.23 . . . . 0.0 116.175 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . . . -109.29 132.39 57.53 Favored 'Isoleucine or valine' 0 C--O 1.24 0.586 0 O-C-N 121.957 -0.731 . . . . 0.0 111.578 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . . . -139.57 125.54 19.77 Favored 'General case' 0 C--O 1.24 0.574 0 CA-C-O 121.399 0.619 . . . . 0.0 112.339 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' GLY . . . . . . . . . . . . . . . -167.81 -146.33 4.88 Favored Glycine 0 CA--C 1.525 0.686 0 N-CA-C 120.776 3.07 . . . . 0.0 120.776 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' VAL . . . . . . . . . . . . . . . -101.18 132.73 46.4 Favored 'Isoleucine or valine' 0 C--O 1.24 0.59 0 O-C-N 121.985 -0.715 . . . . 0.0 109.822 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' TRP . . . . . . . . . . . . . . . -103.05 136.41 42.92 Favored 'General case' 0 C--O 1.24 0.588 0 N-CA-C 113.577 0.955 . . . . 0.0 113.577 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' THR . . . . . . . . . . . . . . . -132.15 150.13 52.23 Favored 'General case' 0 C--O 1.241 0.625 0 N-CA-C 105.949 -1.871 . . . . 0.0 105.949 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' TYR . . . . . . . . . . . . . . . -146.17 133.02 20.09 Favored 'General case' 0 C--O 1.24 0.571 0 N-CA-C 112.737 0.643 . . . . 0.0 112.737 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . . . -112.41 117.57 32.79 Favored 'General case' 0 C--O 1.24 0.603 0 N-CA-C 107.249 -1.389 . . . . 0.0 107.249 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . . . -66.62 -27.72 67.92 Favored 'General case' 0 C--O 1.241 0.62 0 N-CA-C 113.018 0.747 . . . . 0.0 113.018 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' ALA . . . . . . . . . . . . . . . -65.43 -38.31 89.53 Favored 'General case' 0 C--O 1.241 0.622 0 N-CA-C 113.262 0.838 . . . . 0.0 113.262 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . . . -107.37 0.85 23.26 Favored 'General case' 0 C--O 1.24 0.595 0 N-CA-C 113.04 0.756 . . . . 0.0 113.04 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . . . 54.44 39.34 30.95 Favored 'General case' 0 C--O 1.24 0.578 0 CA-C-O 121.383 0.611 . . . . 0.0 110.467 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . . . -120.14 135.22 55.04 Favored 'General case' 0 C--O 1.24 0.595 0 N-CA-C 116.118 1.896 . . . . 0.0 116.118 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' PHE . . . . . 0.581 ' O ' ' HA ' ' A' ' 10' ' ' LEU . . . -109.28 142.34 40.29 Favored 'General case' 0 C--O 1.241 0.623 0 N-CA-C 104.687 -2.338 . . . . 0.0 104.687 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . . . -126.06 137.64 53.65 Favored 'General case' 0 C--O 1.24 0.605 0 N-CA-C 108.128 -1.064 . . . . 0.0 108.128 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' VAL . . . . . . . . . . . . . . . -123.32 119.03 56.39 Favored 'Isoleucine or valine' 0 C--O 1.24 0.582 0 N-CA-C 104.306 -2.479 . . . . 0.0 104.306 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' THR . . . . . . . . . . . . . . . -118.88 123.8 45.56 Favored 'General case' 0 C--O 1.24 0.589 0 CA-C-O 121.42 0.628 . . . . 0.0 111.326 179.934 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.455 -0.211 0 O-C-N 121.973 -0.454 . . . . 0.0 . -179.954 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . 0 C--O 1.241 0.619 0 CA-C-O 121.396 0.617 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . . . -118.7 153.34 34.52 Favored 'General case' 0 C--O 1.24 0.581 0 N-CA-C 107.511 -1.292 . . . . 0.0 107.511 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . . . -120.5 144.78 47.84 Favored 'General case' 0 C--O 1.24 0.586 0 CA-C-O 121.452 0.644 . . . . 0.0 111.895 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.555 ' HA ' ' O ' ' A' ' 57' ' ' PHE . . . -127.47 124.93 39.54 Favored 'General case' 0 C--O 1.24 0.598 0 N-CA-C 107.481 -1.303 . . . . 0.0 107.481 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . . . -110.21 127.92 66.79 Favored 'Isoleucine or valine' 0 C--O 1.24 0.56 0 N-CA-C 105.49 -2.041 . . . . 0.0 105.49 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -107.35 115.0 47.68 Favored 'Isoleucine or valine' 0 C--O 1.239 0.551 0 CA-C-O 121.422 0.63 . . . . 0.0 110.081 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . . . -110.9 79.65 1.22 Allowed 'General case' 0 C--O 1.24 0.604 0 N-CA-C 106.625 -1.621 . . . . 0.0 106.625 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -97.41 173.47 28.68 Favored Glycine 0 CA--C 1.525 0.703 0 N-CA-C 114.304 0.482 . . . . 0.0 114.304 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . . . -73.85 -38.94 64.32 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 121.999 -0.706 . . . . 0.0 109.143 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . . . -110.61 -22.97 11.35 Favored 'General case' 0 C--O 1.24 0.588 0 N-CA-C 114.381 1.252 . . . . 0.0 114.381 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . . . -118.98 125.61 49.8 Favored 'General case' 0 C--O 1.24 0.568 0 N-CA-C 113.954 1.094 . . . . 0.0 113.954 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . . . -129.28 134.09 47.78 Favored 'General case' 0 C--O 1.24 0.567 0 N-CA-C 104.524 -2.399 . . . . 0.0 104.524 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 173.28 -170.49 43.64 Favored Glycine 0 CA--C 1.525 0.662 0 N-CA-C 115.724 1.049 . . . . 0.0 115.724 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . . . -146.64 152.04 38.24 Favored 'General case' 0 C--O 1.241 0.606 0 O-C-N 122.001 -0.706 . . . . 0.0 110.078 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . . . -147.56 168.48 21.86 Favored 'General case' 0 C--O 1.24 0.604 0 N-CA-C 105.767 -1.938 . . . . 0.0 105.767 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . . . -136.29 159.97 40.12 Favored 'General case' 0 C--O 1.24 0.582 0 CA-C-O 121.448 0.642 . . . . 0.0 110.846 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . . . -155.19 152.32 29.24 Favored 'General case' 0 C--O 1.24 0.604 0 N-CA-C 109.111 -0.699 . . . . 0.0 109.111 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . . . -108.35 132.64 53.52 Favored 'General case' 0 C--O 1.24 0.593 0 N-CA-C 107.118 -1.438 . . . . 0.0 107.118 -179.94 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -151.21 156.06 40.13 Favored 'General case' 0 C--O 1.241 0.607 0 N-CA-C 109.306 -0.628 . . . . 0.0 109.306 179.951 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . . . -77.14 -21.43 14.41 Favored 'Isoleucine or valine' 0 C--O 1.24 0.597 0 N-CA-C 115.51 1.67 . . . . 0.0 115.51 -179.939 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . . . -150.27 166.81 28.82 Favored 'General case' 0 C--O 1.24 0.595 0 N-CA-C 107.675 -1.232 . . . . 0.0 107.675 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -67.13 -37.2 83.43 Favored 'General case' 0 C--O 1.241 0.614 0 N-CA-C 113.074 0.768 . . . . 0.0 113.074 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . . . -58.43 -46.76 85.85 Favored 'General case' 0 C--O 1.241 0.612 0 CA-C-O 121.427 0.632 . . . . 0.0 112.377 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 30' ' ' THR . . . . . . . . . . . . . . . -59.4 -38.8 81.49 Favored 'General case' 0 C--O 1.24 0.572 0 CA-C-O 121.387 0.613 . . . . 0.0 110.577 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.716 ' O ' ' N ' ' A' ' 34' ' ' ALA . . . -62.71 -79.4 0.03 OUTLIER 'General case' 0 C--O 1.24 0.564 0 N-CA-C 104.801 -2.296 . . . . 0.0 104.801 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 32' ' ' GLU . . . . . 0.593 ' C ' ' O ' ' A' ' 31' ' ' ALA . . . -17.24 -50.19 0.0 OUTLIER 'General case' 0 C--O 1.24 0.602 0 CA-C-O 121.409 0.623 . . . . 0.0 112.68 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 33' ' ' LYS . . . . . 0.614 ' N ' ' O ' ' A' ' 31' ' ' ALA . . . -62.74 -41.44 99.19 Favored 'General case' 0 C--O 1.24 0.602 0 CA-C-O 121.393 0.616 . . . . 0.0 112.52 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 34' ' ' ALA . . . . . 0.716 ' N ' ' O ' ' A' ' 31' ' ' ALA . . . -65.33 -45.62 83.52 Favored 'General case' 0 C--O 1.241 0.646 0 CA-C-O 121.403 0.62 . . . . 0.0 109.553 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 35' ' ' PHE . . . . . . . . . . . . . . . -63.33 -40.3 96.92 Favored 'General case' 0 C--O 1.24 0.553 0 CA-C-O 121.396 0.617 . . . . 0.0 111.78 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . . . -57.64 -42.44 83.4 Favored 'General case' 0 C--O 1.239 0.55 0 N-CA-C 107.77 -1.196 . . . . 0.0 107.77 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . . . -64.84 -45.45 86.09 Favored 'General case' 0 C--O 1.24 0.591 0 CA-C-O 121.395 0.617 . . . . 0.0 110.827 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 38' ' ' TYR . . . . . . . . . . . . . . . -58.62 -51.36 70.23 Favored 'General case' 0 C--O 1.24 0.573 0 CA-C-O 121.426 0.631 . . . . 0.0 111.556 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -54.71 -42.87 72.01 Favored 'General case' 0 C--O 1.24 0.559 0 CA-C-O 121.4 0.619 . . . . 0.0 111.396 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . . . -62.59 -46.92 86.1 Favored 'General case' 0 C--O 1.239 0.552 0 CA-C-O 121.42 0.629 . . . . 0.0 111.997 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . . . -60.48 -21.21 62.14 Favored 'General case' 0 C--O 1.24 0.596 0 CA-C-O 121.438 0.637 . . . . 0.0 111.466 179.955 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . . . -101.71 9.17 41.21 Favored 'General case' 0 C--O 1.24 0.582 0 N-CA-C 113.777 1.029 . . . . 0.0 113.777 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 64.2 30.18 77.08 Favored Glycine 0 CA--C 1.524 0.634 0 N-CA-C 116.175 1.23 . . . . 0.0 116.175 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . . . -109.29 132.39 57.53 Favored 'Isoleucine or valine' 0 C--O 1.24 0.586 0 O-C-N 121.957 -0.731 . . . . 0.0 111.578 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . . . -139.57 125.54 19.77 Favored 'General case' 0 C--O 1.24 0.574 0 CA-C-O 121.399 0.619 . . . . 0.0 112.339 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 46' ' ' GLY . . . . . . . . . . . . . . . -167.81 -146.33 4.88 Favored Glycine 0 CA--C 1.525 0.686 0 N-CA-C 120.776 3.07 . . . . 0.0 120.776 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 47' ' ' VAL . . . . . . . . . . . . . . . -101.18 132.73 46.4 Favored 'Isoleucine or valine' 0 C--O 1.24 0.59 0 O-C-N 121.985 -0.715 . . . . 0.0 109.822 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 48' ' ' TRP . . . . . . . . . . . . . . . -103.05 136.41 42.92 Favored 'General case' 0 C--O 1.24 0.588 0 N-CA-C 113.577 0.955 . . . . 0.0 113.577 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 49' ' ' THR . . . . . . . . . . . . . . . -132.15 150.13 52.23 Favored 'General case' 0 C--O 1.241 0.625 0 N-CA-C 105.949 -1.871 . . . . 0.0 105.949 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 50' ' ' TYR . . . . . . . . . . . . . . . -146.17 133.02 20.09 Favored 'General case' 0 C--O 1.24 0.571 0 N-CA-C 112.737 0.643 . . . . 0.0 112.737 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . . . -112.41 117.57 32.79 Favored 'General case' 0 C--O 1.24 0.603 0 N-CA-C 107.249 -1.389 . . . . 0.0 107.249 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . . . -66.62 -27.72 67.92 Favored 'General case' 0 C--O 1.241 0.62 0 N-CA-C 113.018 0.747 . . . . 0.0 113.018 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 53' ' ' ALA . . . . . . . . . . . . . . . -65.43 -38.31 89.53 Favored 'General case' 0 C--O 1.241 0.622 0 N-CA-C 113.262 0.838 . . . . 0.0 113.262 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . . . -107.37 0.85 23.26 Favored 'General case' 0 C--O 1.24 0.595 0 N-CA-C 113.04 0.756 . . . . 0.0 113.04 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . . . 54.44 39.34 30.95 Favored 'General case' 0 C--O 1.24 0.578 0 CA-C-O 121.383 0.611 . . . . 0.0 110.467 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . . . -120.14 135.22 55.04 Favored 'General case' 0 C--O 1.24 0.595 0 N-CA-C 116.118 1.896 . . . . 0.0 116.118 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 57' ' ' PHE . . . . . 0.555 ' O ' ' HA ' ' A' ' 10' ' ' LEU . . . -109.28 142.34 40.29 Favored 'General case' 0 C--O 1.241 0.623 0 N-CA-C 104.687 -2.338 . . . . 0.0 104.687 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . . . -126.06 137.64 53.65 Favored 'General case' 0 C--O 1.24 0.605 0 N-CA-C 108.128 -1.064 . . . . 0.0 108.128 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 59' ' ' VAL . . . . . . . . . . . . . . . -123.32 119.03 56.39 Favored 'Isoleucine or valine' 0 C--O 1.24 0.582 0 N-CA-C 104.306 -2.479 . . . . 0.0 104.306 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 60' ' ' THR . . . . . . . . . . . . . . . -118.88 123.8 45.56 Favored 'General case' 0 C--O 1.24 0.589 0 CA-C-O 121.42 0.628 . . . . 0.0 111.326 179.934 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.455 -0.211 0 O-C-N 121.973 -0.454 . . . . 0.0 . -179.954 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . 0 C--O 1.241 0.619 0 CA-C-O 121.396 0.617 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' TYR . . . . . . . . . . . . . . . -118.7 153.34 34.52 Favored 'General case' 0 C--O 1.24 0.581 0 N-CA-C 107.511 -1.292 . . . . 0.0 107.511 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . . . -120.5 144.78 47.84 Favored 'General case' 0 C--O 1.24 0.586 0 CA-C-O 121.452 0.644 . . . . 0.0 111.895 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.555 ' HA ' ' O ' ' A' ' 57' ' ' PHE . . . -127.47 124.93 39.54 Favored 'General case' 0 C--O 1.24 0.598 0 N-CA-C 107.481 -1.303 . . . . 0.0 107.481 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . . . -110.21 127.92 66.79 Favored 'Isoleucine or valine' 0 C--O 1.24 0.56 0 N-CA-C 105.49 -2.041 . . . . 0.0 105.49 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -107.35 115.0 47.68 Favored 'Isoleucine or valine' 0 C--O 1.239 0.551 0 CA-C-O 121.422 0.63 . . . . 0.0 110.081 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . . . -110.9 79.65 1.22 Allowed 'General case' 0 C--O 1.24 0.604 0 N-CA-C 106.625 -1.621 . . . . 0.0 106.625 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -97.41 173.47 28.68 Favored Glycine 0 CA--C 1.525 0.703 0 N-CA-C 114.304 0.482 . . . . 0.0 114.304 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . . . -73.85 -38.94 64.32 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 121.999 -0.706 . . . . 0.0 109.143 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . . . -110.61 -22.97 11.35 Favored 'General case' 0 C--O 1.24 0.588 0 N-CA-C 114.381 1.252 . . . . 0.0 114.381 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . . . -118.98 125.61 49.8 Favored 'General case' 0 C--O 1.24 0.568 0 N-CA-C 113.954 1.094 . . . . 0.0 113.954 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . . . -129.28 134.09 47.78 Favored 'General case' 0 C--O 1.24 0.567 0 N-CA-C 104.524 -2.399 . . . . 0.0 104.524 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 173.28 -170.49 43.64 Favored Glycine 0 CA--C 1.525 0.662 0 N-CA-C 115.724 1.049 . . . . 0.0 115.724 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . . . -146.64 152.04 38.24 Favored 'General case' 0 C--O 1.241 0.606 0 O-C-N 122.001 -0.706 . . . . 0.0 110.078 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . . . -147.56 168.48 21.86 Favored 'General case' 0 C--O 1.24 0.604 0 N-CA-C 105.767 -1.938 . . . . 0.0 105.767 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . . . -136.29 159.97 40.12 Favored 'General case' 0 C--O 1.24 0.582 0 CA-C-O 121.448 0.642 . . . . 0.0 110.846 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . . . -155.19 152.32 29.24 Favored 'General case' 0 C--O 1.24 0.604 0 N-CA-C 109.111 -0.699 . . . . 0.0 109.111 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . . . -108.35 132.64 53.52 Favored 'General case' 0 C--O 1.24 0.593 0 N-CA-C 107.118 -1.438 . . . . 0.0 107.118 -179.94 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -151.21 156.06 40.13 Favored 'General case' 0 C--O 1.241 0.607 0 N-CA-C 109.306 -0.628 . . . . 0.0 109.306 179.951 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . . . -77.14 -21.43 14.41 Favored 'Isoleucine or valine' 0 C--O 1.24 0.597 0 N-CA-C 115.51 1.67 . . . . 0.0 115.51 -179.939 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . . . -150.27 166.81 28.82 Favored 'General case' 0 C--O 1.24 0.595 0 N-CA-C 107.675 -1.232 . . . . 0.0 107.675 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -67.13 -37.2 83.43 Favored 'General case' 0 C--O 1.241 0.614 0 N-CA-C 113.074 0.768 . . . . 0.0 113.074 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . . . -58.43 -46.76 85.85 Favored 'General case' 0 C--O 1.241 0.612 0 CA-C-O 121.427 0.632 . . . . 0.0 112.377 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . . . . . . . . . . . -59.4 -38.8 81.49 Favored 'General case' 0 C--O 1.24 0.572 0 CA-C-O 121.387 0.613 . . . . 0.0 110.577 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.716 ' O ' ' N ' ' A' ' 34' ' ' ALA . . . -62.71 -79.4 0.03 OUTLIER 'General case' 0 C--O 1.24 0.564 0 N-CA-C 104.801 -2.296 . . . . 0.0 104.801 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . 0.593 ' C ' ' O ' ' A' ' 31' ' ' ALA . . . -17.24 -50.19 0.0 OUTLIER 'General case' 0 C--O 1.24 0.602 0 CA-C-O 121.409 0.623 . . . . 0.0 112.68 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . 0.614 ' N ' ' O ' ' A' ' 31' ' ' ALA . . . -62.74 -41.44 99.19 Favored 'General case' 0 C--O 1.24 0.602 0 CA-C-O 121.393 0.616 . . . . 0.0 112.52 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . 0.716 ' N ' ' O ' ' A' ' 31' ' ' ALA . . . -65.33 -45.62 83.52 Favored 'General case' 0 C--O 1.241 0.646 0 CA-C-O 121.403 0.62 . . . . 0.0 109.553 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' PHE . . . . . . . . . . . . . . . -63.33 -40.3 96.92 Favored 'General case' 0 C--O 1.24 0.553 0 CA-C-O 121.396 0.617 . . . . 0.0 111.78 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . . . -57.64 -42.44 83.4 Favored 'General case' 0 C--O 1.239 0.55 0 N-CA-C 107.77 -1.196 . . . . 0.0 107.77 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' GLN . . . . . . . . . . . . . . . -64.84 -45.45 86.09 Favored 'General case' 0 C--O 1.24 0.591 0 CA-C-O 121.395 0.617 . . . . 0.0 110.827 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . . . . . . . . . . . -58.62 -51.36 70.23 Favored 'General case' 0 C--O 1.24 0.573 0 CA-C-O 121.426 0.631 . . . . 0.0 111.556 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -54.71 -42.87 72.01 Favored 'General case' 0 C--O 1.24 0.559 0 CA-C-O 121.4 0.619 . . . . 0.0 111.396 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' ASN . . . . . . . . . . . . . . . -62.59 -46.92 86.1 Favored 'General case' 0 C--O 1.239 0.552 0 CA-C-O 121.42 0.629 . . . . 0.0 111.997 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' ASP . . . . . . . . . . . . . . . -60.48 -21.21 62.14 Favored 'General case' 0 C--O 1.24 0.596 0 CA-C-O 121.438 0.637 . . . . 0.0 111.466 179.955 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . . . -101.71 9.17 41.21 Favored 'General case' 0 C--O 1.24 0.582 0 N-CA-C 113.777 1.029 . . . . 0.0 113.777 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . 64.2 30.18 77.08 Favored Glycine 0 CA--C 1.524 0.634 0 N-CA-C 116.175 1.23 . . . . 0.0 116.175 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . . . -109.29 132.39 57.53 Favored 'Isoleucine or valine' 0 C--O 1.24 0.586 0 O-C-N 121.957 -0.731 . . . . 0.0 111.578 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' ASP . . . . . . . . . . . . . . . -139.57 125.54 19.77 Favored 'General case' 0 C--O 1.24 0.574 0 CA-C-O 121.399 0.619 . . . . 0.0 112.339 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' GLY . . . . . . . . . . . . . . . -167.81 -146.33 4.88 Favored Glycine 0 CA--C 1.525 0.686 0 N-CA-C 120.776 3.07 . . . . 0.0 120.776 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' VAL . . . . . . . . . . . . . . . -101.18 132.73 46.4 Favored 'Isoleucine or valine' 0 C--O 1.24 0.59 0 O-C-N 121.985 -0.715 . . . . 0.0 109.822 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' TRP . . . . . . . . . . . . . . . -103.05 136.41 42.92 Favored 'General case' 0 C--O 1.24 0.588 0 N-CA-C 113.577 0.955 . . . . 0.0 113.577 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' THR . . . . . . . . . . . . . . . -132.15 150.13 52.23 Favored 'General case' 0 C--O 1.241 0.625 0 N-CA-C 105.949 -1.871 . . . . 0.0 105.949 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' TYR . . . . . . . . . . . . . . . -146.17 133.02 20.09 Favored 'General case' 0 C--O 1.24 0.571 0 N-CA-C 112.737 0.643 . . . . 0.0 112.737 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . . . -112.41 117.57 32.79 Favored 'General case' 0 C--O 1.24 0.603 0 N-CA-C 107.249 -1.389 . . . . 0.0 107.249 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . . . -66.62 -27.72 67.92 Favored 'General case' 0 C--O 1.241 0.62 0 N-CA-C 113.018 0.747 . . . . 0.0 113.018 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' ALA . . . . . . . . . . . . . . . -65.43 -38.31 89.53 Favored 'General case' 0 C--O 1.241 0.622 0 N-CA-C 113.262 0.838 . . . . 0.0 113.262 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . . . -107.37 0.85 23.26 Favored 'General case' 0 C--O 1.24 0.595 0 N-CA-C 113.04 0.756 . . . . 0.0 113.04 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . . . 54.44 39.34 30.95 Favored 'General case' 0 C--O 1.24 0.578 0 CA-C-O 121.383 0.611 . . . . 0.0 110.467 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' THR . . . . . . . . . . . . . . . -120.14 135.22 55.04 Favored 'General case' 0 C--O 1.24 0.595 0 N-CA-C 116.118 1.896 . . . . 0.0 116.118 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' PHE . . . . . 0.555 ' O ' ' HA ' ' A' ' 10' ' ' LEU . . . -109.28 142.34 40.29 Favored 'General case' 0 C--O 1.241 0.623 0 N-CA-C 104.687 -2.338 . . . . 0.0 104.687 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . . . -126.06 137.64 53.65 Favored 'General case' 0 C--O 1.24 0.605 0 N-CA-C 108.128 -1.064 . . . . 0.0 108.128 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' VAL . . . . . . . . . . . . . . . -123.32 119.03 56.39 Favored 'Isoleucine or valine' 0 C--O 1.24 0.582 0 N-CA-C 104.306 -2.479 . . . . 0.0 104.306 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' THR . . . . . . . . . . . . . . . -118.88 123.8 45.56 Favored 'General case' 0 C--O 1.24 0.589 0 CA-C-O 121.42 0.628 . . . . 0.0 111.326 179.934 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.455 -0.211 0 O-C-N 121.973 -0.454 . . . . 0.0 . -179.954 . . . . . . . . 0 0 . 1 stop_ save_