data_0 # _entry.id 0 # _struct_asym.id A _struct_asym.entity_id 0 # _entity_poly.entity_id 0 _entity_poly.type polypeptide(L) _entity_poly.pdbx_strand_id A # _entity.id 0 _entity.type polymer # loop_ _entity_poly_seq.entity_id _entity_poly_seq.num _entity_poly_seq.mon_id 0 1 MET 0 2 CYS 0 3 SER 0 4 ARG 0 5 PHE 0 6 PHE 0 7 ARG 0 8 TRP 0 9 TRP 0 10 VAL 0 11 ILE 0 12 TRP 0 13 THR 0 14 THR 0 15 SER 0 16 THR 0 17 TRP 0 18 SER 0 19 THR 0 20 THR 0 21 THR 0 22 ILE 0 23 ASN 0 24 ASN 0 25 ASN 0 26 TRP 0 27 ILE 0 28 LEU 0 29 ILE 0 30 HIS 0 31 VAL 0 32 VAL 0 33 PRO 0 34 HIS 0 35 SER 0 36 LYS 0 37 LYS 0 38 HIS 0 39 GLU # loop_ _chem_comp.id _chem_comp.type _chem_comp.name ALA 'L-peptide linking' ALANINE ARG 'L-peptide linking' ARGININE ASN 'L-peptide linking' ASPARAGINE ASP 'L-peptide linking' 'ASPARTIC ACID' CYS 'L-peptide linking' CYSTEINE GLN 'L-peptide linking' GLUTAMINE GLU 'L-peptide linking' 'GLUTAMIC ACID' HIS 'L-peptide linking' HISTIDINE ILE 'L-peptide linking' ISOLEUCINE LEU 'L-peptide linking' LEUCINE LYS 'L-peptide linking' LYSINE MET 'L-peptide linking' METHIONINE PHE 'L-peptide linking' PHENYLALANINE PRO 'L-peptide linking' PROLINE SER 'L-peptide linking' SERINE THR 'L-peptide linking' THREONINE TRP 'L-peptide linking' TRYPTOPHAN TYR 'L-peptide linking' TYROSINE VAL 'L-peptide linking' VALINE GLY 'peptide linking' GLYCINE # loop_ _atom_site.group_PDB _atom_site.id _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_alt_id _atom_site.label_comp_id _atom_site.label_asym_id _atom_site.label_entity_id _atom_site.label_seq_id _atom_site.pdbx_PDB_ins_code _atom_site.Cartn_x _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.auth_seq_id _atom_site.auth_asym_id _atom_site.pdbx_PDB_model_num ATOM 1 N N . MET A 0 1 . 20.313 6.398 -15.208 1.00 59.08 1 A 1 ATOM 2 C CA . MET A 0 1 . 20.235 6.369 -13.724 1.00 59.08 1 A 1 ATOM 3 C C . MET A 0 1 . 18.829 6.641 -13.156 1.00 59.08 1 A 1 ATOM 4 C CB . MET A 0 1 . 21.290 7.306 -13.113 1.00 59.08 1 A 1 ATOM 5 O O . MET A 0 1 . 18.637 6.435 -11.965 1.00 59.08 1 A 1 ATOM 6 C CG . MET A 0 1 . 22.673 6.639 -13.105 1.00 59.08 1 A 1 ATOM 7 S SD . MET A 0 1 . 24.016 7.799 -12.770 1.00 59.08 1 A 1 ATOM 8 C CE . MET A 0 1 . 25.430 6.670 -12.622 1.00 59.08 1 A 1 ATOM 9 N N . CYS A 0 2 . 17.819 7.005 -13.961 1.00 62.12 2 A 1 ATOM 10 C CA . CYS A 0 2 . 16.492 7.401 -13.453 1.00 62.12 2 A 1 ATOM 11 C C . CYS A 0 2 . 15.589 6.253 -12.946 1.00 62.12 2 A 1 ATOM 12 C CB . CYS A 0 2 . 15.787 8.226 -14.542 1.00 62.12 2 A 1 ATOM 13 O O . CYS A 0 2 . 14.655 6.503 -12.190 1.00 62.12 2 A 1 ATOM 14 S SG . CYS A 0 2 . 16.868 9.589 -15.072 1.00 62.12 2 A 1 ATOM 15 N N . SER A 0 3 . 15.867 4.989 -13.293 1.00 73.10 3 A 1 ATOM 16 C CA . SER A 0 3 . 14.993 3.857 -12.928 1.00 73.10 3 A 1 ATOM 17 C C . SER A 0 3 . 15.046 3.469 -11.445 1.00 73.10 3 A 1 ATOM 18 C CB . SER A 0 3 . 15.327 2.635 -13.790 1.00 73.10 3 A 1 ATOM 19 O O . SER A 0 3 . 14.060 2.974 -10.901 1.00 73.10 3 A 1 ATOM 20 O OG . SER A 0 3 . 16.674 2.236 -13.592 1.00 73.10 3 A 1 ATOM 21 N N . ARG A 0 4 . 16.175 3.705 -10.760 1.00 76.63 4 A 1 ATOM 22 C CA . ARG A 0 4 . 16.333 3.334 -9.340 1.00 76.63 4 A 1 ATOM 23 C C . ARG A 0 4 . 15.587 4.288 -8.409 1.00 76.63 4 A 1 ATOM 24 C CB . ARG A 0 4 . 17.816 3.210 -8.949 1.00 76.63 4 A 1 ATOM 25 O O . ARG A 0 4 . 14.977 3.820 -7.453 1.00 76.63 4 A 1 ATOM 26 C CG . ARG A 0 4 . 18.540 2.120 -9.757 1.00 76.63 4 A 1 ATOM 27 C CD . ARG A 0 4 . 19.957 1.833 -9.236 1.00 76.63 4 A 1 ATOM 28 N NE . ARG A 0 4 . 19.963 0.945 -8.051 1.00 76.63 4 A 1 ATOM 29 N NH1 . ARG A 0 4 . 22.150 0.235 -8.212 1.00 76.63 4 A 1 ATOM 30 N NH2 . ARG A 0 4 . 20.852 -0.580 -6.600 1.00 76.63 4 A 1 ATOM 31 C CZ . ARG A 0 4 . 20.982 0.208 -7.631 1.00 76.63 4 A 1 ATOM 32 N N . PHE A 0 5 . 15.588 5.585 -8.723 1.00 78.66 5 A 1 ATOM 33 C CA . PHE A 0 5 . 14.843 6.595 -7.964 1.00 78.66 5 A 1 ATOM 34 C C . PHE A 0 5 . 13.338 6.387 -8.080 1.00 78.66 5 A 1 ATOM 35 C CB . PHE A 0 5 . 15.223 7.997 -8.447 1.00 78.66 5 A 1 ATOM 36 O O . PHE A 0 5 . 12.649 6.388 -7.066 1.00 78.66 5 A 1 ATOM 37 C CG . PHE A 0 5 . 16.638 8.384 -8.087 1.00 78.66 5 A 1 ATOM 38 C CD1 . PHE A 0 5 . 16.952 8.696 -6.751 1.00 78.66 5 A 1 ATOM 39 C CD2 . PHE A 0 5 . 17.641 8.432 -9.074 1.00 78.66 5 A 1 ATOM 40 C CE1 . PHE A 0 5 . 18.264 9.056 -6.402 1.00 78.66 5 A 1 ATOM 41 C CE2 . PHE A 0 5 . 18.953 8.795 -8.723 1.00 78.66 5 A 1 ATOM 42 C CZ . PHE A 0 5 . 19.263 9.108 -7.388 1.00 78.66 5 A 1 ATOM 43 N N . PHE A 0 6 . 12.843 6.114 -9.291 1.00 81.47 6 A 1 ATOM 44 C CA . PHE A 0 6 . 11.429 5.808 -9.495 1.00 81.47 6 A 1 ATOM 45 C C . PHE A 0 6 . 11.006 4.560 -8.712 1.00 81.47 6 A 1 ATOM 46 C CB . PHE A 0 6 . 11.159 5.646 -10.992 1.00 81.47 6 A 1 ATOM 47 O O . PHE A 0 6 . 10.002 4.579 -8.009 1.00 81.47 6 A 1 ATOM 48 C CG . PHE A 0 6 . 9.685 5.497 -11.295 1.00 81.47 6 A 1 ATOM 49 C CD1 . PHE A 0 6 . 9.128 4.227 -11.537 1.00 81.47 6 A 1 ATOM 50 C CD2 . PHE A 0 6 . 8.858 6.636 -11.290 1.00 81.47 6 A 1 ATOM 51 C CE1 . PHE A 0 6 . 7.750 4.101 -11.786 1.00 81.47 6 A 1 ATOM 52 C CE2 . PHE A 0 6 . 7.480 6.507 -11.535 1.00 81.47 6 A 1 ATOM 53 C CZ . PHE A 0 6 . 6.927 5.240 -11.784 1.00 81.47 6 A 1 ATOM 54 N N . ARG A 0 7 . 11.822 3.496 -8.741 1.00 83.71 7 A 1 ATOM 55 C CA . ARG A 0 7 . 11.541 2.279 -7.968 1.00 83.71 7 A 1 ATOM 56 C C . ARG A 0 7 . 11.518 2.540 -6.463 1.00 83.71 7 A 1 ATOM 57 C CB . ARG A 0 7 . 12.542 1.179 -8.348 1.00 83.71 7 A 1 ATOM 58 O O . ARG A 0 7 . 10.647 2.022 -5.775 1.00 83.71 7 A 1 ATOM 59 C CG . ARG A 0 7 . 12.034 -0.194 -7.886 1.00 83.71 7 A 1 ATOM 60 C CD . ARG A 0 7 . 12.908 -1.338 -8.411 1.00 83.71 7 A 1 ATOM 61 N NE . ARG A 0 7 . 14.091 -1.585 -7.561 1.00 83.71 7 A 1 ATOM 62 N NH1 . ARG A 0 7 . 15.112 -3.107 -8.948 1.00 83.71 7 A 1 ATOM 63 N NH2 . ARG A 0 7 . 15.935 -2.753 -6.903 1.00 83.71 7 A 1 ATOM 64 C CZ . ARG A 0 7 . 15.040 -2.472 -7.810 1.00 83.71 7 A 1 ATOM 65 N N . TRP A 0 8 . 12.452 3.342 -5.956 1.00 85.89 8 A 1 ATOM 66 C CA . TRP A 0 8 . 12.472 3.724 -4.545 1.00 85.89 8 A 1 ATOM 67 C C . TRP A 0 8 . 11.243 4.562 -4.160 1.00 85.89 8 A 1 ATOM 68 C CB . TRP A 0 8 . 13.786 4.447 -4.239 1.00 85.89 8 A 1 ATOM 69 O O . TRP A 0 8 . 10.611 4.284 -3.144 1.00 85.89 8 A 1 ATOM 70 C CG . TRP A 0 8 . 13.960 4.794 -2.797 1.00 85.89 8 A 1 ATOM 71 C CD1 . TRP A 0 8 . 14.405 3.959 -1.830 1.00 85.89 8 A 1 ATOM 72 C CD2 . TRP A 0 8 . 13.637 6.050 -2.126 1.00 85.89 8 A 1 ATOM 73 C CE2 . TRP A 0 8 . 13.921 5.900 -0.736 1.00 85.89 8 A 1 ATOM 74 C CE3 . TRP A 0 8 . 13.119 7.293 -2.550 1.00 85.89 8 A 1 ATOM 75 N NE1 . TRP A 0 8 . 14.391 4.612 -0.613 1.00 85.89 8 A 1 ATOM 76 C CH2 . TRP A 0 8 . 13.192 8.155 -0.263 1.00 85.89 8 A 1 ATOM 77 C CZ2 . TRP A 0 8 . 13.708 6.930 0.190 1.00 85.89 8 A 1 ATOM 78 C CZ3 . TRP A 0 8 . 12.900 8.334 -1.627 1.00 85.89 8 A 1 ATOM 79 N N . TRP A 0 9 . 10.843 5.510 -5.011 1.00 88.00 9 A 1 ATOM 80 C CA . TRP A 0 9 . 9.660 6.345 -4.797 1.00 88.00 9 A 1 ATOM 81 C C . TRP A 0 9 . 8.355 5.535 -4.783 1.00 88.00 9 A 1 ATOM 82 C CB . TRP A 0 9 . 9.629 7.434 -5.873 1.00 88.00 9 A 1 ATOM 83 O O . TRP A 0 9 . 7.514 5.734 -3.907 1.00 88.00 9 A 1 ATOM 84 C CG . TRP A 0 9 . 8.522 8.422 -5.707 1.00 88.00 9 A 1 ATOM 85 C CD1 . TRP A 0 9 . 8.522 9.456 -4.836 1.00 88.00 9 A 1 ATOM 86 C CD2 . TRP A 0 9 . 7.231 8.468 -6.388 1.00 88.00 9 A 1 ATOM 87 C CE2 . TRP A 0 9 . 6.495 9.578 -5.874 1.00 88.00 9 A 1 ATOM 88 C CE3 . TRP A 0 9 . 6.603 7.683 -7.381 1.00 88.00 9 A 1 ATOM 89 N NE1 . TRP A 0 9 . 7.329 10.142 -4.934 1.00 88.00 9 A 1 ATOM 90 C CH2 . TRP A 0 9 . 4.611 9.098 -7.309 1.00 88.00 9 A 1 ATOM 91 C CZ2 . TRP A 0 9 . 5.207 9.899 -6.321 1.00 88.00 9 A 1 ATOM 92 C CZ3 . TRP A 0 9 . 5.307 7.995 -7.835 1.00 88.00 9 A 1 ATOM 93 N N . VAL A 0 10 . 8.205 4.563 -5.689 1.00 87.55 10 A 1 ATOM 94 C CA . VAL A 0 10 . 7.046 3.654 -5.702 1.00 87.55 10 A 1 ATOM 95 C C . VAL A 0 10 . 6.994 2.815 -4.425 1.00 87.55 10 A 1 ATOM 96 C CB . VAL A 0 10 . 7.049 2.764 -6.959 1.00 87.55 10 A 1 ATOM 97 O O . VAL A 0 10 . 5.941 2.710 -3.805 1.00 87.55 10 A 1 ATOM 98 C CG1 . VAL A 0 10 . 5.954 1.690 -6.919 1.00 87.55 10 A 1 ATOM 99 C CG2 . VAL A 0 10 . 6.805 3.607 -8.218 1.00 87.55 10 A 1 ATOM 100 N N . ILE A 0 11 . 8.120 2.259 -3.968 1.00 86.97 11 A 1 ATOM 101 C CA . ILE A 0 11 . 8.149 1.481 -2.716 1.00 86.97 11 A 1 ATOM 102 C C . ILE A 0 11 . 7.747 2.362 -1.528 1.00 86.97 11 A 1 ATOM 103 C CB . ILE A 0 11 . 9.537 0.836 -2.509 1.00 86.97 11 A 1 ATOM 104 O O . ILE A 0 11 . 6.922 1.957 -0.713 1.00 86.97 11 A 1 ATOM 105 C CG1 . ILE A 0 11 . 9.794 -0.237 -3.593 1.00 86.97 11 A 1 ATOM 106 C CG2 . ILE A 0 11 . 9.653 0.196 -1.111 1.00 86.97 11 A 1 ATOM 107 C CD1 . ILE A 0 11 . 11.274 -0.614 -3.734 1.00 86.97 11 A 1 ATOM 108 N N . TRP A 0 12 . 8.287 3.579 -1.446 1.00 86.93 12 A 1 ATOM 109 C CA . TRP A 0 12 . 7.990 4.493 -0.348 1.00 86.93 12 A 1 ATOM 110 C C . TRP A 0 12 . 6.512 4.907 -0.306 1.00 86.93 12 A 1 ATOM 111 C CB . TRP A 0 12 . 8.915 5.706 -0.454 1.00 86.93 12 A 1 ATOM 112 O O . TRP A 0 12 . 5.875 4.837 0.748 1.00 86.93 12 A 1 ATOM 113 C CG . TRP A 0 12 . 8.739 6.699 0.648 1.00 86.93 12 A 1 ATOM 114 C CD1 . TRP A 0 12 . 8.806 6.423 1.970 1.00 86.93 12 A 1 ATOM 115 C CD2 . TRP A 0 12 . 8.425 8.121 0.551 1.00 86.93 12 A 1 ATOM 116 C CE2 . TRP A 0 12 . 8.326 8.647 1.873 1.00 86.93 12 A 1 ATOM 117 C CE3 . TRP A 0 12 . 8.207 9.017 -0.519 1.00 86.93 12 A 1 ATOM 118 N NE1 . TRP A 0 12 . 8.556 7.568 2.697 1.00 86.93 12 A 1 ATOM 119 C CH2 . TRP A 0 12 . 7.835 10.862 1.042 1.00 86.93 12 A 1 ATOM 120 C CZ2 . TRP A 0 12 . 8.037 9.994 2.127 1.00 86.93 12 A 1 ATOM 121 C CZ3 . TRP A 0 12 . 7.917 10.374 -0.275 1.00 86.93 12 A 1 ATOM 122 N N . THR A 0 13 . 5.935 5.265 -1.454 1.00 86.35 13 A 1 ATOM 123 C CA . THR A 0 13 . 4.512 5.627 -1.558 1.00 86.35 13 A 1 ATOM 124 C C . THR A 0 13 . 3.595 4.446 -1.227 1.00 86.35 13 A 1 ATOM 125 C CB . THR A 0 13 . 4.172 6.194 -2.946 1.00 86.35 13 A 1 ATOM 126 O O . THR A 0 13 . 2.653 4.606 -0.450 1.00 86.35 13 A 1 ATOM 127 C CG2 . THR A 0 13 . 4.783 7.576 -3.168 1.00 86.35 13 A 1 ATOM 128 O OG1 . THR A 0 13 . 4.668 5.371 -3.968 1.00 86.35 13 A 1 ATOM 129 N N . THR A 0 14 . 3.914 3.243 -1.713 1.00 83.01 14 A 1 ATOM 130 C CA . THR A 0 14 . 3.128 2.024 -1.444 1.00 83.01 14 A 1 ATOM 131 C C . THR A 0 14 . 3.172 1.624 0.037 1.00 83.01 14 A 1 ATOM 132 C CB . THR A 0 14 . 3.596 0.838 -2.307 1.00 83.01 14 A 1 ATOM 133 O O . THR A 0 14 . 2.139 1.277 0.616 1.00 83.01 14 A 1 ATOM 134 C CG2 . THR A 0 14 . 2.537 -0.259 -2.380 1.00 83.01 14 A 1 ATOM 135 O OG1 . THR A 0 14 . 3.813 1.206 -3.647 1.00 83.01 14 A 1 ATOM 136 N N . SER A 0 15 . 4.339 1.721 0.684 1.00 78.70 15 A 1 ATOM 137 C CA . SER A 0 15 . 4.493 1.455 2.123 1.00 78.70 15 A 1 ATOM 138 C C . SER A 0 15 . 3.735 2.467 2.977 1.00 78.70 15 A 1 ATOM 139 C CB . SER A 0 15 . 5.970 1.488 2.522 1.00 78.70 15 A 1 ATOM 140 O O . SER A 0 15 . 3.087 2.087 3.952 1.00 78.70 15 A 1 ATOM 141 O OG . SER A 0 15 . 6.642 0.379 1.963 1.00 78.70 15 A 1 ATOM 142 N N . THR A 0 16 . 3.766 3.747 2.600 1.00 80.94 16 A 1 ATOM 143 C CA . THR A 0 16 . 3.057 4.803 3.339 1.00 80.94 16 A 1 ATOM 144 C C . THR A 0 16 . 1.546 4.588 3.252 1.00 80.94 16 A 1 ATOM 145 C CB . THR A 0 16 . 3.446 6.202 2.838 1.00 80.94 16 A 1 ATOM 146 O O . THR A 0 16 . 0.876 4.544 4.281 1.00 80.94 16 A 1 ATOM 147 C CG2 . THR A 0 16 . 2.938 7.294 3.778 1.00 80.94 16 A 1 ATOM 148 O OG1 . THR A 0 16 . 4.849 6.336 2.799 1.00 80.94 16 A 1 ATOM 149 N N . TRP A 0 17 . 1.022 4.327 2.048 1.00 77.79 17 A 1 ATOM 150 C CA . TRP A 0 17 . -0.397 4.021 1.841 1.00 77.79 17 A 1 ATOM 151 C C . TRP A 0 17 . -0.843 2.769 2.602 1.00 77.79 17 A 1 ATOM 152 C CB . TRP A 0 17 . -0.664 3.842 0.343 1.00 77.79 17 A 1 ATOM 153 O O . TRP A 0 17 . -1.899 2.767 3.240 1.00 77.79 17 A 1 ATOM 154 C CG . TRP A 0 17 . -2.116 3.737 -0.005 1.00 77.79 17 A 1 ATOM 155 C CD1 . TRP A 0 17 . -2.928 2.686 0.257 1.00 77.79 17 A 1 ATOM 156 C CD2 . TRP A 0 17 . -2.959 4.737 -0.651 1.00 77.79 17 A 1 ATOM 157 C CE2 . TRP A 0 17 . -4.290 4.226 -0.724 1.00 77.79 17 A 1 ATOM 158 C CE3 . TRP A 0 17 . -2.731 6.025 -1.181 1.00 77.79 17 A 1 ATOM 159 N NE1 . TRP A 0 17 . -4.216 2.983 -0.136 1.00 77.79 17 A 1 ATOM 160 C CH2 . TRP A 0 17 . -5.081 6.231 -1.819 1.00 77.79 17 A 1 ATOM 161 C CZ2 . TRP A 0 17 . -5.343 4.954 -1.294 1.00 77.79 17 A 1 ATOM 162 C CZ3 . TRP A 0 17 . -3.780 6.763 -1.761 1.00 77.79 17 A 1 ATOM 163 N N . SER A 0 18 . -0.031 1.708 2.571 1.00 76.26 18 A 1 ATOM 164 C CA . SER A 0 18 . -0.313 0.472 3.308 1.00 76.26 18 A 1 ATOM 165 C C . SER A 0 18 . -0.358 0.728 4.811 1.00 76.26 18 A 1 ATOM 166 C CB . SER A 0 18 . 0.724 -0.609 2.999 1.00 76.26 18 A 1 ATOM 167 O O . SER A 0 18 . -1.294 0.291 5.472 1.00 76.26 18 A 1 ATOM 168 O OG . SER A 0 18 . 0.679 -0.943 1.629 1.00 76.26 18 A 1 ATOM 169 N N . THR A 0 19 . 0.585 1.510 5.345 1.00 75.53 19 A 1 ATOM 170 C CA . THR A 0 19 . 0.610 1.876 6.769 1.00 75.53 19 A 1 ATOM 171 C C . THR A 0 19 . -0.621 2.694 7.157 1.00 75.53 19 A 1 ATOM 172 C CB . THR A 0 19 . 1.884 2.648 7.146 1.00 75.53 19 A 1 ATOM 173 O O . THR A 0 19 . -1.252 2.390 8.163 1.00 75.53 19 A 1 ATOM 174 C CG2 . THR A 0 19 . 2.071 2.701 8.663 1.00 75.53 19 A 1 ATOM 175 O OG1 . THR A 0 19 . 3.034 2.013 6.637 1.00 75.53 19 A 1 ATOM 176 N N . THR A 0 20 . -1.025 3.680 6.348 1.00 74.76 20 A 1 ATOM 177 C CA . THR A 0 20 . -2.243 4.475 6.589 1.00 74.76 20 A 1 ATOM 178 C C . THR A 0 20 . -3.505 3.620 6.516 1.00 74.76 20 A 1 ATOM 179 C CB . THR A 0 20 . -2.347 5.630 5.581 1.00 74.76 20 A 1 ATOM 180 O O . THR A 0 20 . -4.397 3.777 7.344 1.00 74.76 20 A 1 ATOM 181 C CG2 . THR A 0 20 . -3.529 6.560 5.849 1.00 74.76 20 A 1 ATOM 182 O OG1 . THR A 0 20 . -1.193 6.430 5.648 1.00 74.76 20 A 1 ATOM 183 N N . THR A 0 21 . -3.577 2.682 5.570 1.00 76.02 21 A 1 ATOM 184 C CA . THR A 0 21 . -4.726 1.776 5.424 1.00 76.02 21 A 1 ATOM 185 C C . THR A 0 21 . -4.811 0.808 6.600 1.00 76.02 21 A 1 ATOM 186 C CB . THR A 0 21 . -4.659 0.998 4.103 1.00 76.02 21 A 1 ATOM 187 O O . THR A 0 21 . -5.887 0.629 7.160 1.00 76.02 21 A 1 ATOM 188 C CG2 . THR A 0 21 . -5.908 0.149 3.863 1.00 76.02 21 A 1 ATOM 189 O OG1 . THR A 0 21 . -4.569 1.898 3.022 1.00 76.02 21 A 1 ATOM 190 N N . ILE A 0 22 . -3.684 0.231 7.026 1.00 79.03 22 A 1 ATOM 191 C CA . ILE A 0 22 . -3.618 -0.651 8.196 1.00 79.03 22 A 1 ATOM 192 C C . ILE A 0 22 . -3.973 0.125 9.467 1.00 79.03 22 A 1 ATOM 193 C CB . ILE A 0 22 . -2.237 -1.338 8.289 1.00 79.03 22 A 1 ATOM 194 O O . ILE A 0 22 . -4.783 -0.369 10.240 1.00 79.03 22 A 1 ATOM 195 C CG1 . ILE A 0 22 . -2.069 -2.346 7.127 1.00 79.03 22 A 1 ATOM 196 C CG2 . ILE A 0 22 . -2.062 -2.070 9.635 1.00 79.03 22 A 1 ATOM 197 C CD1 . ILE A 0 22 . -0.619 -2.801 6.913 1.00 79.03 22 A 1 ATOM 198 N N . ASN A 0 23 . -3.454 1.343 9.663 1.00 75.06 23 A 1 ATOM 199 C CA . ASN A 0 23 . -3.811 2.170 10.821 1.00 75.06 23 A 1 ATOM 200 C C . ASN A 0 23 . -5.292 2.545 10.820 1.00 75.06 23 A 1 ATOM 201 C CB . ASN A 0 23 . -2.938 3.443 10.888 1.00 75.06 23 A 1 ATOM 202 O O . ASN A 0 23 . -5.947 2.414 11.847 1.00 75.06 23 A 1 ATOM 203 C CG . ASN A 0 23 . -1.871 3.398 11.966 1.00 75.06 23 A 1 ATOM 204 N ND2 . ASN A 0 23 . -0.999 4.378 11.999 1.00 75.06 23 A 1 ATOM 205 O OD1 . ASN A 0 23 . -1.808 2.524 12.810 1.00 75.06 23 A 1 ATOM 206 N N . ASN A 0 24 . -5.847 2.967 9.683 1.00 73.41 24 A 1 ATOM 207 C CA . ASN A 0 24 . -7.267 3.299 9.592 1.00 73.41 24 A 1 ATOM 208 C C . ASN A 0 24 . -8.149 2.068 9.823 1.00 73.41 24 A 1 ATOM 209 C CB . ASN A 0 24 . -7.559 3.955 8.233 1.00 73.41 24 A 1 ATOM 210 O O . ASN A 0 24 . -9.160 2.169 10.512 1.00 73.41 24 A 1 ATOM 211 C CG . ASN A 0 24 . -7.092 5.397 8.157 1.00 73.41 24 A 1 ATOM 212 N ND2 . ASN A 0 24 . -7.061 5.967 6.975 1.00 73.41 24 A 1 ATOM 213 O OD1 . ASN A 0 24 . -6.784 6.049 9.139 1.00 73.41 24 A 1 ATOM 214 N N . ASN A 0 25 . -7.755 0.902 9.306 1.00 76.87 25 A 1 ATOM 215 C CA . ASN A 0 25 . -8.483 -0.344 9.518 1.00 76.87 25 A 1 ATOM 216 C C . ASN A 0 25 . -8.362 -0.828 10.972 1.00 76.87 25 A 1 ATOM 217 C CB . ASN A 0 25 . -7.988 -1.388 8.502 1.00 76.87 25 A 1 ATOM 218 O O . ASN A 0 25 . -9.343 -1.271 11.555 1.00 76.87 25 A 1 ATOM 219 C CG . ASN A 0 25 . -8.992 -2.499 8.276 1.00 76.87 25 A 1 ATOM 220 N ND2 . ASN A 0 25 . -8.539 -3.687 7.950 1.00 76.87 25 A 1 ATOM 221 O OD1 . ASN A 0 25 . -10.193 -2.313 8.330 1.00 76.87 25 A 1 ATOM 222 N N . TRP A 0 26 . -7.190 -0.675 11.595 1.00 71.22 26 A 1 ATOM 223 C CA . TRP A 0 26 . -6.976 -0.954 13.014 1.00 71.22 26 A 1 ATOM 224 C C . TRP A 0 26 . -7.827 -0.034 13.890 1.00 71.22 26 A 1 ATOM 225 C CB . TRP A 0 26 . -5.488 -0.812 13.351 1.00 71.22 26 A 1 ATOM 226 O O . TRP A 0 26 . -8.524 -0.511 14.775 1.00 71.22 26 A 1 ATOM 227 C CG . TRP A 0 26 . -5.127 -1.183 14.754 1.00 71.22 26 A 1 ATOM 228 C CD1 . TRP A 0 26 . -5.118 -0.350 15.820 1.00 71.22 26 A 1 ATOM 229 C CD2 . TRP A 0 26 . -4.727 -2.490 15.264 1.00 71.22 26 A 1 ATOM 230 C CE2 . TRP A 0 26 . -4.453 -2.366 16.658 1.00 71.22 26 A 1 ATOM 231 C CE3 . TRP A 0 26 . -4.571 -3.768 14.684 1.00 71.22 26 A 1 ATOM 232 N NE1 . TRP A 0 26 . -4.728 -1.046 16.948 1.00 71.22 26 A 1 ATOM 233 C CH2 . TRP A 0 26 . -3.894 -4.713 16.835 1.00 71.22 26 A 1 ATOM 234 C CZ2 . TRP A 0 26 . -4.027 -3.450 17.439 1.00 71.22 26 A 1 ATOM 235 C CZ3 . TRP A 0 26 . -4.166 -4.870 15.463 1.00 71.22 26 A 1 ATOM 236 N N . ILE A 0 27 . -7.851 1.271 13.609 1.00 74.86 27 A 1 ATOM 237 C CA . ILE A 0 27 . -8.701 2.234 14.318 1.00 74.86 27 A 1 ATOM 238 C C . ILE A 0 27 . -10.177 1.876 14.130 1.00 74.86 27 A 1 ATOM 239 C CB . ILE A 0 27 . -8.378 3.677 13.869 1.00 74.86 27 A 1 ATOM 240 O O . ILE A 0 27 . -10.903 1.822 15.113 1.00 74.86 27 A 1 ATOM 241 C CG1 . ILE A 0 27 . -6.969 4.082 14.363 1.00 74.86 27 A 1 ATOM 242 C CG2 . ILE A 0 27 . -9.411 4.687 14.405 1.00 74.86 27 A 1 ATOM 243 C CD1 . ILE A 0 27 . -6.396 5.304 13.632 1.00 74.86 27 A 1 ATOM 244 N N . LEU A 0 28 . -10.631 1.555 12.918 1.00 68.43 28 A 1 ATOM 245 C CA . LEU A 0 28 . -12.008 1.109 12.680 1.00 68.43 28 A 1 ATOM 246 C C . LEU A 0 28 . -12.344 -0.165 13.470 1.00 68.43 28 A 1 ATOM 247 C CB . LEU A 0 28 . -12.224 0.918 11.167 1.00 68.43 28 A 1 ATOM 248 O O . LEU A 0 28 . -13.358 -0.196 14.159 1.00 68.43 28 A 1 ATOM 249 C CG . LEU A 0 28 . -12.713 2.207 10.482 1.00 68.43 28 A 1 ATOM 250 C CD1 . LEU A 0 28 . -12.337 2.226 9.002 1.00 68.43 28 A 1 ATOM 251 C CD2 . LEU A 0 28 . -14.238 2.318 10.586 1.00 68.43 28 A 1 ATOM 252 N N . ILE A 0 29 . -11.486 -1.185 13.441 1.00 69.20 29 A 1 ATOM 253 C CA . ILE A 0 29 . -11.710 -2.461 14.138 1.00 69.20 29 A 1 ATOM 254 C C . ILE A 0 29 . -11.608 -2.313 15.662 1.00 69.20 29 A 1 ATOM 255 C CB . ILE A 0 29 . -10.744 -3.544 13.599 1.00 69.20 29 A 1 ATOM 256 O O . ILE A 0 29 . -12.279 -3.052 16.371 1.00 69.20 29 A 1 ATOM 257 C CG1 . ILE A 0 29 . -11.062 -3.867 12.119 1.00 69.20 29 A 1 ATOM 258 C CG2 . ILE A 0 29 . -10.820 -4.848 14.420 1.00 69.20 29 A 1 ATOM 259 C CD1 . ILE A 0 29 . -9.938 -4.626 11.402 1.00 69.20 29 A 1 ATOM 260 N N . HIS A 0 30 . -10.812 -1.377 16.184 1.00 59.62 30 A 1 ATOM 261 C CA . HIS A 0 30 . -10.660 -1.156 17.627 1.00 59.62 30 A 1 ATOM 262 C C . HIS A 0 30 . -11.652 -0.138 18.206 1.00 59.62 30 A 1 ATOM 263 C CB . HIS A 0 30 . -9.210 -0.766 17.950 1.00 59.62 30 A 1 ATOM 264 O O . HIS A 0 30 . -12.051 -0.274 19.361 1.00 59.62 30 A 1 ATOM 265 C CG . HIS A 0 30 . -8.309 -1.969 18.037 1.00 59.62 30 A 1 ATOM 266 C CD2 . HIS A 0 30 . -7.721 -2.655 17.007 1.00 59.62 30 A 1 ATOM 267 N ND1 . HIS A 0 30 . -8.031 -2.662 19.193 1.00 59.62 30 A 1 ATOM 268 C CE1 . HIS A 0 30 . -7.292 -3.734 18.870 1.00 59.62 30 A 1 ATOM 269 N NE2 . HIS A 0 30 . -7.094 -3.779 17.550 1.00 59.62 30 A 1 ATOM 270 N N . VAL A 0 31 . -12.096 0.849 17.425 1.00 60.62 31 A 1 ATOM 271 C CA . VAL A 0 31 . -13.080 1.856 17.858 1.00 60.62 31 A 1 ATOM 272 C C . VAL A 0 31 . -14.510 1.320 17.737 1.00 60.62 31 A 1 ATOM 273 C CB . VAL A 0 31 . -12.881 3.186 17.098 1.00 60.62 31 A 1 ATOM 274 O O . VAL A 0 31 . -15.318 1.539 18.638 1.00 60.62 31 A 1 ATOM 275 C CG1 . VAL A 0 31 . -13.944 4.233 17.450 1.00 60.62 31 A 1 ATOM 276 C CG2 . VAL A 0 31 . -11.520 3.815 17.445 1.00 60.62 31 A 1 ATOM 277 N N . VAL A 0 32 . -14.830 0.540 16.697 1.00 57.70 32 A 1 ATOM 278 C CA . VAL A 0 32 . -16.179 -0.032 16.510 1.00 57.70 32 A 1 ATOM 279 C C . VAL A 0 32 . -16.648 -0.967 17.648 1.00 57.70 32 A 1 ATOM 280 C CB . VAL A 0 32 . -16.309 -0.667 15.109 1.00 57.70 32 A 1 ATOM 281 O O . VAL A 0 32 . -17.827 -0.882 18.000 1.00 57.70 32 A 1 ATOM 282 C CG1 . VAL A 0 32 . -17.573 -1.515 14.922 1.00 57.70 32 A 1 ATOM 283 C CG2 . VAL A 0 32 . -16.361 0.444 14.043 1.00 57.70 32 A 1 ATOM 284 N N . PRO A 0 33 . -15.822 -1.805 18.309 1.00 52.00 33 A 1 ATOM 285 C CA . PRO A 0 33 . -16.280 -2.591 19.455 1.00 52.00 33 A 1 ATOM 286 C C . PRO A 0 33 . -16.406 -1.770 20.749 1.00 52.00 33 A 1 ATOM 287 C CB . PRO A 0 33 . -15.291 -3.753 19.588 1.00 52.00 33 A 1 ATOM 288 O O . PRO A 0 33 . -17.093 -2.216 21.666 1.00 52.00 33 A 1 ATOM 289 C CG . PRO A 0 33 . -14.002 -3.182 19.012 1.00 52.00 33 A 1 ATOM 290 C CD . PRO A 0 33 . -14.508 -2.255 17.907 1.00 52.00 33 A 1 ATOM 291 N N . HIS A 0 34 . -15.813 -0.571 20.843 1.00 51.52 34 A 1 ATOM 292 C CA . HIS A 0 34 . -15.945 0.278 22.035 1.00 51.52 34 A 1 ATOM 293 C C . HIS A 0 34 . -17.227 1.129 22.029 1.00 51.52 34 A 1 ATOM 294 C CB . HIS A 0 34 . -14.680 1.125 22.224 1.00 51.52 34 A 1 ATOM 295 O O . HIS A 0 34 . -17.701 1.542 23.085 1.00 51.52 34 A 1 ATOM 296 C CG . HIS A 0 34 . -14.426 1.445 23.678 1.00 51.52 34 A 1 ATOM 297 C CD2 . HIS A 0 34 . -13.584 0.770 24.520 1.00 51.52 34 A 1 ATOM 298 N ND1 . HIS A 0 34 . -15.054 2.412 24.429 1.00 51.52 34 A 1 ATOM 299 C CE1 . HIS A 0 34 . -14.589 2.329 25.688 1.00 51.52 34 A 1 ATOM 300 N NE2 . HIS A 0 34 . -13.693 1.336 25.793 1.00 51.52 34 A 1 ATOM 301 N N . SER A 0 35 . -17.844 1.344 20.863 1.00 52.43 35 A 1 ATOM 302 C CA . SER A 0 35 . -19.122 2.067 20.747 1.00 52.43 35 A 1 ATOM 303 C C . SER A 0 35 . -20.366 1.196 20.973 1.00 52.43 35 A 1 ATOM 304 C CB . SER A 0 35 . -19.208 2.780 19.394 1.00 52.43 35 A 1 ATOM 305 O O . SER A 0 35 . -21.479 1.703 20.901 1.00 52.43 35 A 1 ATOM 306 O OG . SER A 0 35 . -18.173 3.736 19.281 1.00 52.43 35 A 1 ATOM 307 N N . LYS A 0 36 . -20.214 -0.107 21.246 1.00 53.48 36 A 1 ATOM 308 C CA . LYS A 0 36 . -21.335 -1.057 21.417 1.00 53.48 36 A 1 ATOM 309 C C . LYS A 0 36 . -21.610 -1.464 22.877 1.00 53.48 36 A 1 ATOM 310 C CB . LYS A 0 36 . -21.106 -2.270 20.493 1.00 53.48 36 A 1 ATOM 311 O O . LYS A 0 36 . -22.400 -2.373 23.098 1.00 53.48 36 A 1 ATOM 312 C CG . LYS A 0 36 . -21.357 -1.981 19.000 1.00 53.48 36 A 1 ATOM 313 C CD . LYS A 0 36 . -22.818 -2.229 18.593 1.00 53.48 36 A 1 ATOM 314 C CE . LYS A 0 36 . -22.993 -2.040 17.080 1.00 53.48 36 A 1 ATOM 315 N NZ . LYS A 0 36 . -24.363 -2.412 16.645 1.00 53.48 36 A 1 ATOM 316 N N . LYS A 0 37 . -20.975 -0.829 23.871 1.00 44.58 37 A 1 ATOM 317 C CA . LYS A 0 37 . -21.101 -1.176 25.307 1.00 44.58 37 A 1 ATOM 318 C C . LYS A 0 37 . -21.618 -0.023 26.184 1.00 44.58 37 A 1 ATOM 319 C CB . LYS A 0 37 . -19.787 -1.817 25.811 1.00 44.58 37 A 1 ATOM 320 O O . LYS A 0 37 . -21.134 0.177 27.293 1.00 44.58 37 A 1 ATOM 321 C CG . LYS A 0 37 . -19.924 -3.336 25.973 1.00 44.58 37 A 1 ATOM 322 C CD . LYS A 0 37 . -18.697 -3.891 26.704 1.00 44.58 37 A 1 ATOM 323 C CE . LYS A 0 37 . -18.819 -5.407 26.865 1.00 44.58 37 A 1 ATOM 324 N NZ . LYS A 0 37 . -17.703 -5.948 27.679 1.00 44.58 37 A 1 ATOM 325 N N . HIS A 0 38 . -22.573 0.752 25.679 1.00 41.20 38 A 1 ATOM 326 C CA . HIS A 0 38 . -23.212 1.820 26.452 1.00 41.20 38 A 1 ATOM 327 C C . HIS A 0 38 . -24.722 1.870 26.173 1.00 41.20 38 A 1 ATOM 328 C CB . HIS A 0 38 . -22.465 3.148 26.225 1.00 41.20 38 A 1 ATOM 329 O O . HIS A 0 38 . -25.233 2.873 25.686 1.00 41.20 38 A 1 ATOM 330 C CG . HIS A 0 38 . -22.474 4.040 27.439 1.00 41.20 38 A 1 ATOM 331 C CD2 . HIS A 0 38 . -21.491 4.123 28.389 1.00 41.20 38 A 1 ATOM 332 N ND1 . HIS A 0 38 . -23.478 4.897 27.819 1.00 41.20 38 A 1 ATOM 333 C CE1 . HIS A 0 38 . -23.101 5.494 28.963 1.00 41.20 38 A 1 ATOM 334 N NE2 . HIS A 0 38 . -21.889 5.061 29.346 1.00 41.20 38 A 1 ATOM 335 N N . GLU A 0 39 . -25.408 0.759 26.439 1.00 44.73 39 A 1 ATOM 336 C CA . GLU A 0 39 . -26.855 0.701 26.687 1.00 44.73 39 A 1 ATOM 337 C C . GLU A 0 39 . -27.128 -0.370 27.746 1.00 44.73 39 A 1 ATOM 338 C CB . GLU A 0 39 . -27.650 0.479 25.387 1.00 44.73 39 A 1 ATOM 339 O O . GLU A 0 39 . -26.479 -1.443 27.657 1.00 44.73 39 A 1 ATOM 340 C CG . GLU A 0 39 . -29.144 0.815 25.575 1.00 44.73 39 A 1 ATOM 341 C CD . GLU A 0 39 . -29.974 0.667 24.282 1.00 44.73 39 A 1 ATOM 342 O OE1 . GLU A 0 39 . -31.121 0.166 24.370 1.00 44.73 39 A 1 ATOM 343 O OE2 . GLU A 0 39 . -29.484 1.071 23.198 1.00 44.73 39 A 1 ATOM 344 O OXT . GLU A 0 39 . -27.860 -0.032 28.697 1.00 44.73 39 A 1 # _audit_conform.dict_name mmcif_ma.dic _audit_conform.dict_version 1.3.9 _audit_conform.dict_location https://raw.githubusercontent.com/ihmwg/ModelCIF/master/dist/mmcif_ma.dic # loop_ _pdbx_data_usage.id _pdbx_data_usage.type _pdbx_data_usage.details _pdbx_data_usage.url _pdbx_data_usage.name 1 license 'Data in this file is available under a CC-BY-4.0 license.' https://creativecommons.org/licenses/by/4.0/ CC-BY-4.0 2 disclaimer ;ALPHAFOLD DATA, COPYRIGHT (2021) DEEPMIND TECHNOLOGIES LIMITED. THE INFORMATION PROVIDED IS THEORETICAL MODELLING ONLY AND CAUTION SHOULD BE EXERCISED IN ITS USE. IT IS PROVIDED "AS-IS" WITHOUT ANY WARRANTY OF ANY KIND, WHETHER EXPRESSED OR IMPLIED. NO WARRANTY IS GIVEN THAT USE OF THE INFORMATION SHALL NOT INFRINGE THE RIGHTS OF ANY THIRD PARTY. DISCLAIMER: THE INFORMATION IS NOT INTENDED TO BE A SUBSTITUTE FOR PROFESSIONAL MEDICAL ADVICE, DIAGNOSIS, OR TREATMENT, AND DOES NOT CONSTITUTE MEDICAL OR OTHER PROFESSIONAL ADVICE. IT IS AVAILABLE FOR ACADEMIC AND COMMERCIAL PURPOSES, UNDER CC-BY 4.0 LICENCE. ; ? ? # loop_ _audit_author.name _audit_author.pdbx_ordinal 'Jumper, John' 1 'Evans, Richard' 2 'Pritzel, Alexander' 3 'Green, Tim' 4 'Figurnov, Michael' 5 'Ronneberger, Olaf' 6 'Tunyasuvunakool, Kathryn' 7 'Bates, Russ' 8 'Zidek, Augustin' 9 'Potapenko, Anna' 10 'Bridgland, Alex' 11 'Meyer, Clemens' 12 'Kohl, Simon A. A.' 13 'Ballard, Andrew J.' 14 'Cowie, Andrew' 15 'Romera-Paredes, Bernardino' 16 'Nikolov, Stanislav' 17 'Jain, Rishub' 18 'Adler, Jonas' 19 'Back, Trevor' 20 'Petersen, Stig' 21 'Reiman, David' 22 'Clancy, Ellen' 23 'Zielinski, Michal' 24 'Steinegger, Martin' 25 'Pacholska, Michalina' 26 'Berghammer, Tamas' 27 'Silver, David' 28 'Vinyals, Oriol' 29 'Senior, Andrew W.' 30 'Kavukcuoglu, Koray' 31 'Kohli, Pushmeet' 32 'Hassabis, Demis' 33 # loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal primary 'Jumper, John' 1 primary 'Evans, Richard' 2 primary 'Pritzel, Alexander' 3 primary 'Green, Tim' 4 primary 'Figurnov, Michael' 5 primary 'Ronneberger, Olaf' 6 primary 'Tunyasuvunakool, Kathryn' 7 primary 'Bates, Russ' 8 primary 'Zidek, Augustin' 9 primary 'Potapenko, Anna' 10 primary 'Bridgland, Alex' 11 primary 'Meyer, Clemens' 12 primary 'Kohl, Simon A. A.' 13 primary 'Ballard, Andrew J.' 14 primary 'Cowie, Andrew' 15 primary 'Romera-Paredes, Bernardino' 16 primary 'Nikolov, Stanislav' 17 primary 'Jain, Rishub' 18 primary 'Adler, Jonas' 19 primary 'Back, Trevor' 20 primary 'Petersen, Stig' 21 primary 'Reiman, David' 22 primary 'Clancy, Ellen' 23 primary 'Zielinski, Michal' 24 primary 'Steinegger, Martin' 25 primary 'Pacholska, Michalina' 26 primary 'Berghammer, Tamas' 27 primary 'Silver, David' 28 primary 'Vinyals, Oriol' 29 primary 'Senior, Andrew W.' 30 primary 'Kavukcuoglu, Koray' 31 primary 'Kohli, Pushmeet' 32 primary 'Hassabis, Demis' 33 # _citation.id primary _citation.title 'Highly accurate protein structure prediction with AlphaFold' _citation.journal_full Nature _citation.journal_volume 596 _citation.page_first 583 _citation.page_last 589 _citation.year 2021 _citation.journal_id_ASTM NATUAS _citation.country UK _citation.journal_id_ISSN 0028-0836 _citation.journal_id_CSD 0006 _citation.book_publisher ? _citation.pdbx_database_id_PubMed 34265844 _citation.pdbx_database_id_DOI 10.1038/s41586-021-03819-2 # _ma_data.id 1 _ma_data.name Model _ma_data.content_type 'model coordinates' # _ma_target_entity_instance.asym_id A _ma_target_entity_instance.entity_id 0 _ma_target_entity_instance.details . # _ma_target_entity.entity_id 0 _ma_target_entity.data_id 1 _ma_target_entity.origin . # _ma_model_list.ordinal_id 1 _ma_model_list.model_id 1 _ma_model_list.model_group_id 1 _ma_model_list.model_name 'Top ranked model' _ma_model_list.model_group_name 'AlphaFold Monomer v2.3.2 model' _ma_model_list.data_id 1 _ma_model_list.model_type 'Ab initio model' # _software.pdbx_ordinal 1 _software.name AlphaFold _software.version v2.3.2 _software.type package _software.description 'Structure prediction' _software.classification other _software.date ? # _ma_software_group.ordinal_id 1 _ma_software_group.group_id 1 _ma_software_group.software_id 1 # loop_ _ma_protocol_step.ordinal_id _ma_protocol_step.protocol_id _ma_protocol_step.step_id _ma_protocol_step.method_type 1 1 1 'coevolution MSA' 2 1 2 'template search' 3 1 3 modeling # loop_ _ma_qa_metric.id _ma_qa_metric.name _ma_qa_metric.type _ma_qa_metric.mode _ma_qa_metric.software_group_id 1 pLDDT pLDDT global 1 2 pLDDT pLDDT local 1 # _ma_qa_metric_global.ordinal_id 1 _ma_qa_metric_global.model_id 1 _ma_qa_metric_global.metric_id 1 _ma_qa_metric_global.metric_value 71.56 # loop_ _atom_type.symbol C N O S #