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 GLY 0 3 ASN 0 4 LEU 0 5 ILE 0 6 PHE 0 7 THR 0 8 LEU 0 9 LEU 0 10 SER 0 11 TYR 0 12 SER 0 13 LEU 0 14 LYS 0 15 ASN 0 16 ASP 0 17 PHE 0 18 CYS 0 19 GLN 0 20 ARG 0 21 LEU 0 22 ARG 0 23 GLU 0 24 THR 0 25 LEU 0 26 LYS 0 27 CYS 0 28 TYR 0 29 LEU 0 30 ASP 0 31 GLU 0 32 ILE 0 33 ASP 0 34 PRO 0 35 SER 0 36 LEU 0 37 GLY 0 38 GLY 0 39 GLN 0 40 GLY 0 41 HIS 0 42 ALA 0 43 CYS 0 44 THR 0 45 GLY 0 46 VAL 0 47 ILE 0 48 PHE 0 49 ASN 0 50 LEU 0 51 GLU 0 52 GLN 0 53 PHE 0 54 ILE 0 55 LEU 0 56 SER 0 57 PHE 0 58 TRP 0 59 ASP 0 60 ASN 0 61 LEU 0 62 TYR 0 63 GLU 0 64 HIS 0 65 LEU 0 66 ALA 0 67 GLY 0 68 THR 0 69 TRP 0 70 LYS 0 71 CYS 0 72 LEU 0 73 LEU 0 74 GLN 0 75 VAL 0 76 LEU 0 77 PRO 0 78 GLU 0 79 ASN 0 80 LEU 0 81 GLY 0 82 GLY 0 83 GLN 0 84 LYS 0 85 ASN 0 86 PRO 0 87 CYS 0 88 TYR 0 89 ASN 0 90 LEU 0 91 ASN 0 92 THR 0 93 THR 0 94 GLN # 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 . -16.315 13.355 10.355 1.00 50.03 1 A 1 ATOM 2 C CA . MET A 0 1 . -15.179 12.415 10.504 1.00 50.03 1 A 1 ATOM 3 C C . MET A 0 1 . -14.725 11.776 9.193 1.00 50.03 1 A 1 ATOM 4 C CB . MET A 0 1 . -15.432 11.369 11.596 1.00 50.03 1 A 1 ATOM 5 O O . MET A 0 1 . -13.521 11.665 9.024 1.00 50.03 1 A 1 ATOM 6 C CG . MET A 0 1 . -14.551 11.692 12.806 1.00 50.03 1 A 1 ATOM 7 S SD . MET A 0 1 . -14.761 10.546 14.184 1.00 50.03 1 A 1 ATOM 8 C CE . MET A 0 1 . -16.172 11.283 15.055 1.00 50.03 1 A 1 ATOM 9 N N . GLY A 0 2 . -15.617 11.431 8.246 1.00 51.72 2 A 1 ATOM 10 C CA . GLY A 0 2 . -15.208 10.839 6.956 1.00 51.72 2 A 1 ATOM 11 C C . GLY A 0 2 . -14.091 11.608 6.233 1.00 51.72 2 A 1 ATOM 12 O O . GLY A 0 2 . -13.108 11.009 5.816 1.00 51.72 2 A 1 ATOM 13 N N . ASN A 0 3 . -14.163 12.944 6.209 1.00 56.41 3 A 1 ATOM 14 C CA . ASN A 0 3 . -13.147 13.784 5.565 1.00 56.41 3 A 1 ATOM 15 C C . ASN A 0 3 . -11.734 13.643 6.179 1.00 56.41 3 A 1 ATOM 16 C CB . ASN A 0 3 . -13.646 15.246 5.599 1.00 56.41 3 A 1 ATOM 17 O O . ASN A 0 3 . -10.741 13.673 5.461 1.00 56.41 3 A 1 ATOM 18 C CG . ASN A 0 3 . -13.022 16.103 4.508 1.00 56.41 3 A 1 ATOM 19 N ND2 . ASN A 0 3 . -13.187 17.403 4.565 1.00 56.41 3 A 1 ATOM 20 O OD1 . ASN A 0 3 . -12.424 15.618 3.572 1.00 56.41 3 A 1 ATOM 21 N N . LEU A 0 4 . -11.629 13.433 7.498 1.00 57.12 4 A 1 ATOM 22 C CA . LEU A 0 4 . -10.341 13.251 8.184 1.00 57.12 4 A 1 ATOM 23 C C . LEU A 0 4 . -9.687 11.915 7.819 1.00 57.12 4 A 1 ATOM 24 C CB . LEU A 0 4 . -10.544 13.382 9.708 1.00 57.12 4 A 1 ATOM 25 O O . LEU A 0 4 . -8.491 11.893 7.553 1.00 57.12 4 A 1 ATOM 26 C CG . LEU A 0 4 . -10.203 14.789 10.233 1.00 57.12 4 A 1 ATOM 27 C CD1 . LEU A 0 4 . -11.087 15.140 11.429 1.00 57.12 4 A 1 ATOM 28 C CD2 . LEU A 0 4 . -8.739 14.867 10.665 1.00 57.12 4 A 1 ATOM 29 N N . ILE A 0 5 . -10.463 10.828 7.743 1.00 58.89 5 A 1 ATOM 30 C CA . ILE A 0 5 . -9.946 9.507 7.351 1.00 58.89 5 A 1 ATOM 31 C C . ILE A 0 5 . -9.444 9.551 5.906 1.00 58.89 5 A 1 ATOM 32 C CB . ILE A 0 5 . -11.009 8.404 7.562 1.00 58.89 5 A 1 ATOM 33 O O . ILE A 0 5 . -8.308 9.163 5.649 1.00 58.89 5 A 1 ATOM 34 C CG1 . ILE A 0 5 . -11.317 8.248 9.069 1.00 58.89 5 A 1 ATOM 35 C CG2 . ILE A 0 5 . -10.539 7.063 6.967 1.00 58.89 5 A 1 ATOM 36 C CD1 . ILE A 0 5 . -12.528 7.355 9.370 1.00 58.89 5 A 1 ATOM 37 N N . PHE A 0 6 . -10.239 10.102 4.981 1.00 58.45 6 A 1 ATOM 38 C CA . PHE A 0 6 . -9.813 10.275 3.589 1.00 58.45 6 A 1 ATOM 39 C C . PHE A 0 6 . -8.558 11.146 3.476 1.00 58.45 6 A 1 ATOM 40 C CB . PHE A 0 6 . -10.960 10.859 2.753 1.00 58.45 6 A 1 ATOM 41 O O . PHE A 0 6 . -7.644 10.803 2.731 1.00 58.45 6 A 1 ATOM 42 C CG . PHE A 0 6 . -11.927 9.807 2.247 1.00 58.45 6 A 1 ATOM 43 C CD1 . PHE A 0 6 . -11.549 8.976 1.177 1.00 58.45 6 A 1 ATOM 44 C CD2 . PHE A 0 6 . -13.196 9.645 2.832 1.00 58.45 6 A 1 ATOM 45 C CE1 . PHE A 0 6 . -12.426 7.982 0.710 1.00 58.45 6 A 1 ATOM 46 C CE2 . PHE A 0 6 . -14.067 8.639 2.381 1.00 58.45 6 A 1 ATOM 47 C CZ . PHE A 0 6 . -13.680 7.806 1.318 1.00 58.45 6 A 1 ATOM 48 N N . THR A 0 7 . -8.470 12.230 4.252 1.00 64.60 7 A 1 ATOM 49 C CA . THR A 0 7 . -7.292 13.108 4.245 1.00 64.60 7 A 1 ATOM 50 C C . THR A 0 7 . -6.049 12.379 4.759 1.00 64.60 7 A 1 ATOM 51 C CB . THR A 0 7 . -7.533 14.388 5.057 1.00 64.60 7 A 1 ATOM 52 O O . THR A 0 7 . -5.014 12.414 4.097 1.00 64.60 7 A 1 ATOM 53 C CG2 . THR A 0 7 . -6.366 15.368 4.940 1.00 64.60 7 A 1 ATOM 54 O OG1 . THR A 0 7 . -8.655 15.082 4.567 1.00 64.60 7 A 1 ATOM 55 N N . LEU A 0 8 . -6.144 11.671 5.888 1.00 60.13 8 A 1 ATOM 56 C CA . LEU A 0 8 . -5.024 10.920 6.467 1.00 60.13 8 A 1 ATOM 57 C C . LEU A 0 8 . -4.562 9.778 5.556 1.00 60.13 8 A 1 ATOM 58 C CB . LEU A 0 8 . -5.423 10.383 7.852 1.00 60.13 8 A 1 ATOM 59 O O . LEU A 0 8 . -3.361 9.639 5.326 1.00 60.13 8 A 1 ATOM 60 C CG . LEU A 0 8 . -5.515 11.461 8.948 1.00 60.13 8 A 1 ATOM 61 C CD1 . LEU A 0 8 . -6.135 10.855 10.206 1.00 60.13 8 A 1 ATOM 62 C CD2 . LEU A 0 8 . -4.143 12.033 9.316 1.00 60.13 8 A 1 ATOM 63 N N . LEU A 0 9 . -5.502 9.023 4.979 1.00 62.80 9 A 1 ATOM 64 C CA . LEU A 0 9 . -5.202 7.990 3.987 1.00 62.80 9 A 1 ATOM 65 C C . LEU A 0 9 . -4.516 8.600 2.763 1.00 62.80 9 A 1 ATOM 66 C CB . LEU A 0 9 . -6.495 7.258 3.581 1.00 62.80 9 A 1 ATOM 67 O O . LEU A 0 9 . -3.477 8.105 2.343 1.00 62.80 9 A 1 ATOM 68 C CG . LEU A 0 9 . -7.055 6.299 4.648 1.00 62.80 9 A 1 ATOM 69 C CD1 . LEU A 0 9 . -8.440 5.816 4.211 1.00 62.80 9 A 1 ATOM 70 C CD2 . LEU A 0 9 . -6.167 5.069 4.841 1.00 62.80 9 A 1 ATOM 71 N N . SER A 0 10 . -5.032 9.715 2.234 1.00 67.68 10 A 1 ATOM 72 C CA . SER A 0 10 . -4.434 10.383 1.070 1.00 67.68 10 A 1 ATOM 73 C C . SER A 0 10 . -3.021 10.908 1.348 1.00 67.68 10 A 1 ATOM 74 C CB . SER A 0 10 . -5.340 11.512 0.562 1.00 67.68 10 A 1 ATOM 75 O O . SER A 0 10 . -2.151 10.820 0.484 1.00 67.68 10 A 1 ATOM 76 O OG . SER A 0 10 . -5.300 12.661 1.390 1.00 67.68 10 A 1 ATOM 77 N N . TYR A 0 11 . -2.767 11.415 2.558 1.00 67.72 11 A 1 ATOM 78 C CA . TYR A 0 11 . -1.463 11.939 2.951 1.00 67.72 11 A 1 ATOM 79 C C . TYR A 0 11 . -0.441 10.816 3.136 1.00 67.72 11 A 1 ATOM 80 C CB . TYR A 0 11 . -1.615 12.773 4.228 1.00 67.72 11 A 1 ATOM 81 O O . TYR A 0 11 . 0.659 10.886 2.586 1.00 67.72 11 A 1 ATOM 82 C CG . TYR A 0 11 . -0.330 13.466 4.627 1.00 67.72 11 A 1 ATOM 83 C CD1 . TYR A 0 11 . 0.520 12.890 5.591 1.00 67.72 11 A 1 ATOM 84 C CD2 . TYR A 0 11 . 0.031 14.674 4.000 1.00 67.72 11 A 1 ATOM 85 C CE1 . TYR A 0 11 . 1.729 13.524 5.929 1.00 67.72 11 A 1 ATOM 86 C CE2 . TYR A 0 11 . 1.247 15.305 4.325 1.00 67.72 11 A 1 ATOM 87 O OH . TYR A 0 11 . 3.291 15.300 5.588 1.00 67.72 11 A 1 ATOM 88 C CZ . TYR A 0 11 . 2.100 14.724 5.289 1.00 67.72 11 A 1 ATOM 89 N N . SER A 0 12 . -0.819 9.758 3.861 1.00 70.31 12 A 1 ATOM 90 C CA . SER A 0 12 . 0.021 8.573 4.041 1.00 70.31 12 A 1 ATOM 91 C C . SER A 0 12 . 0.341 7.915 2.697 1.00 70.31 12 A 1 ATOM 92 C CB . SER A 0 12 . -0.675 7.593 4.988 1.00 70.31 12 A 1 ATOM 93 O O . SER A 0 12 . 1.505 7.618 2.435 1.00 70.31 12 A 1 ATOM 94 O OG . SER A 0 12 . 0.118 6.448 5.222 1.00 70.31 12 A 1 ATOM 95 N N . LEU A 0 13 . -0.655 7.794 1.813 1.00 68.39 13 A 1 ATOM 96 C CA . LEU A 0 13 . -0.486 7.252 0.468 1.00 68.39 13 A 1 ATOM 97 C C . LEU A 0 13 . 0.477 8.084 -0.374 1.00 68.39 13 A 1 ATOM 98 C CB . LEU A 0 13 . -1.850 7.223 -0.236 1.00 68.39 13 A 1 ATOM 99 O O . LEU A 0 13 . 1.369 7.540 -1.018 1.00 68.39 13 A 1 ATOM 100 C CG . LEU A 0 13 . -1.787 6.431 -1.552 1.00 68.39 13 A 1 ATOM 101 C CD1 . LEU A 0 13 . -1.886 4.950 -1.228 1.00 68.39 13 A 1 ATOM 102 C CD2 . LEU A 0 13 . -2.910 6.856 -2.490 1.00 68.39 13 A 1 ATOM 103 N N . LYS A 0 14 . 0.293 9.409 -0.382 1.00 71.81 14 A 1 ATOM 104 C CA . LYS A 0 14 . 1.131 10.317 -1.165 1.00 71.81 14 A 1 ATOM 105 C C . LYS A 0 14 . 2.594 10.191 -0.753 1.00 71.81 14 A 1 ATOM 106 C CB . LYS A 0 14 . 0.611 11.750 -1.001 1.00 71.81 14 A 1 ATOM 107 O O . LYS A 0 14 . 3.461 10.155 -1.621 1.00 71.81 14 A 1 ATOM 108 C CG . LYS A 0 14 . 1.430 12.744 -1.832 1.00 71.81 14 A 1 ATOM 109 C CD . LYS A 0 14 . 0.888 14.163 -1.659 1.00 71.81 14 A 1 ATOM 110 C CE . LYS A 0 14 . 1.787 15.127 -2.437 1.00 71.81 14 A 1 ATOM 111 N NZ . LYS A 0 14 . 1.340 16.530 -2.271 1.00 71.81 14 A 1 ATOM 112 N N . ASN A 0 15 . 2.863 10.108 0.547 1.00 77.55 15 A 1 ATOM 113 C CA . ASN A 0 15 . 4.226 9.979 1.047 1.00 77.55 15 A 1 ATOM 114 C C . ASN A 0 15 . 4.851 8.634 0.655 1.00 77.55 15 A 1 ATOM 115 C CB . ASN A 0 15 . 4.231 10.212 2.562 1.00 77.55 15 A 1 ATOM 116 O O . ASN A 0 15 . 5.969 8.638 0.144 1.00 77.55 15 A 1 ATOM 117 C CG . ASN A 0 15 . 3.974 11.660 2.947 1.00 77.55 15 A 1 ATOM 118 N ND2 . ASN A 0 15 . 3.751 11.899 4.215 1.00 77.55 15 A 1 ATOM 119 O OD1 . ASN A 0 15 . 3.997 12.587 2.148 1.00 77.55 15 A 1 ATOM 120 N N . ASP A 0 16 . 4.127 7.520 0.814 1.00 76.20 16 A 1 ATOM 121 C CA . ASP A 0 16 . 4.634 6.190 0.444 1.00 76.20 16 A 1 ATOM 122 C C . ASP A 0 16 . 4.866 6.077 -1.074 1.00 76.20 16 A 1 ATOM 123 C CB . ASP A 0 16 . 3.672 5.105 0.961 1.00 76.20 16 A 1 ATOM 124 O O . ASP A 0 16 . 5.937 5.663 -1.518 1.00 76.20 16 A 1 ATOM 125 C CG . ASP A 0 16 . 4.295 3.703 0.885 1.00 76.20 16 A 1 ATOM 126 O OD1 . ASP A 0 16 . 5.377 3.485 1.462 1.00 76.20 16 A 1 ATOM 127 O OD2 . ASP A 0 16 . 3.724 2.811 0.222 1.00 76.20 16 A 1 ATOM 128 N N . PHE A 0 17 . 3.921 6.563 -1.886 1.00 74.74 17 A 1 ATOM 129 C CA . PHE A 0 17 . 4.066 6.619 -3.342 1.00 74.74 17 A 1 ATOM 130 C C . PHE A 0 17 . 5.282 7.451 -3.768 1.00 74.74 17 A 1 ATOM 131 C CB . PHE A 0 17 . 2.793 7.202 -3.971 1.00 74.74 17 A 1 ATOM 132 O O . PHE A 0 17 . 6.118 6.987 -4.544 1.00 74.74 17 A 1 ATOM 133 C CG . PHE A 0 17 . 2.886 7.320 -5.480 1.00 74.74 17 A 1 ATOM 134 C CD1 . PHE A 0 17 . 3.205 8.551 -6.082 1.00 74.74 17 A 1 ATOM 135 C CD2 . PHE A 0 17 . 2.704 6.179 -6.281 1.00 74.74 17 A 1 ATOM 136 C CE1 . PHE A 0 17 . 3.341 8.639 -7.480 1.00 74.74 17 A 1 ATOM 137 C CE2 . PHE A 0 17 . 2.830 6.268 -7.677 1.00 74.74 17 A 1 ATOM 138 C CZ . PHE A 0 17 . 3.153 7.497 -8.278 1.00 74.74 17 A 1 ATOM 139 N N . CYS A 0 18 . 5.407 8.683 -3.259 1.00 72.38 18 A 1 ATOM 140 C CA . CYS A 0 18 . 6.520 9.565 -3.607 1.00 72.38 18 A 1 ATOM 141 C C . CYS A 0 18 . 7.870 8.985 -3.171 1.00 72.38 18 A 1 ATOM 142 C CB . CYS A 0 18 . 6.308 10.949 -2.976 1.00 72.38 18 A 1 ATOM 143 O O . CYS A 0 18 . 8.850 9.126 -3.904 1.00 72.38 18 A 1 ATOM 144 S SG . CYS A 0 18 . 5.042 11.891 -3.878 1.00 72.38 18 A 1 ATOM 145 N N . GLN A 0 19 . 7.930 8.335 -2.006 1.00 78.14 19 A 1 ATOM 146 C CA . GLN A 0 19 . 9.145 7.685 -1.530 1.00 78.14 19 A 1 ATOM 147 C C . GLN A 0 19 . 9.553 6.534 -2.456 1.00 78.14 19 A 1 ATOM 148 C CB . GLN A 0 19 . 8.953 7.228 -0.078 1.00 78.14 19 A 1 ATOM 149 O O . GLN A 0 19 . 10.680 6.528 -2.951 1.00 78.14 19 A 1 ATOM 150 C CG . GLN A 0 19 . 10.236 6.564 0.437 1.00 78.14 19 A 1 ATOM 151 C CD . GLN A 0 19 . 10.176 6.144 1.896 1.00 78.14 19 A 1 ATOM 152 N NE2 . GLN A 0 19 . 11.088 5.287 2.290 1.00 78.14 19 A 1 ATOM 153 O OE1 . GLN A 0 19 . 9.365 6.600 2.689 1.00 78.14 19 A 1 ATOM 154 N N . ARG A 0 20 . 8.634 5.614 -2.765 1.00 75.25 20 A 1 ATOM 155 C CA . ARG A 0 20 . 8.925 4.459 -3.628 1.00 75.25 20 A 1 ATOM 156 C C . ARG A 0 20 . 9.299 4.865 -5.052 1.00 75.25 20 A 1 ATOM 157 C CB . ARG A 0 20 . 7.712 3.533 -3.667 1.00 75.25 20 A 1 ATOM 158 O O . ARG A 0 20 . 10.229 4.305 -5.638 1.00 75.25 20 A 1 ATOM 159 C CG . ARG A 0 20 . 7.427 2.845 -2.330 1.00 75.25 20 A 1 ATOM 160 C CD . ARG A 0 20 . 6.130 2.040 -2.452 1.00 75.25 20 A 1 ATOM 161 N NE . ARG A 0 20 . 5.750 1.463 -1.163 1.00 75.25 20 A 1 ATOM 162 N NH1 . ARG A 0 20 . 7.103 -0.400 -1.147 1.00 75.25 20 A 1 ATOM 163 N NH2 . ARG A 0 20 . 5.848 0.143 0.639 1.00 75.25 20 A 1 ATOM 164 C CZ . ARG A 0 20 . 6.239 0.396 -0.572 1.00 75.25 20 A 1 ATOM 165 N N . LEU A 0 21 . 8.621 5.877 -5.600 1.00 74.46 21 A 1 ATOM 166 C CA . LEU A 0 21 . 8.954 6.434 -6.910 1.00 74.46 21 A 1 ATOM 167 C C . LEU A 0 21 . 10.362 7.043 -6.909 1.00 74.46 21 A 1 ATOM 168 C CB . LEU A 0 21 . 7.892 7.478 -7.300 1.00 74.46 21 A 1 ATOM 169 O O . LEU A 0 21 . 11.132 6.819 -7.841 1.00 74.46 21 A 1 ATOM 170 C CG . LEU A 0 21 . 8.059 8.015 -8.735 1.00 74.46 21 A 1 ATOM 171 C CD1 . LEU A 0 21 . 7.739 6.945 -9.782 1.00 74.46 21 A 1 ATOM 172 C CD2 . LEU A 0 21 . 7.121 9.201 -8.954 1.00 74.46 21 A 1 ATOM 173 N N . ARG A 0 22 . 10.724 7.783 -5.853 1.00 74.88 22 A 1 ATOM 174 C CA . ARG A 0 22 . 12.059 8.376 -5.704 1.00 74.88 22 A 1 ATOM 175 C C . ARG A 0 22 . 13.149 7.313 -5.613 1.00 74.88 22 A 1 ATOM 176 C CB . ARG A 0 22 . 12.073 9.291 -4.474 1.00 74.88 22 A 1 ATOM 177 O O . ARG A 0 22 . 14.177 7.462 -6.265 1.00 74.88 22 A 1 ATOM 178 C CG . ARG A 0 22 . 13.434 9.970 -4.282 1.00 74.88 22 A 1 ATOM 179 C CD . ARG A 0 22 . 13.414 10.829 -3.020 1.00 74.88 22 A 1 ATOM 180 N NE . ARG A 0 22 . 14.694 11.539 -2.853 1.00 74.88 22 A 1 ATOM 181 N NH1 . ARG A 0 22 . 14.094 12.770 -1.015 1.00 74.88 22 A 1 ATOM 182 N NH2 . ARG A 0 22 . 16.130 13.026 -1.900 1.00 74.88 22 A 1 ATOM 183 C CZ . ARG A 0 22 . 14.966 12.438 -1.926 1.00 74.88 22 A 1 ATOM 184 N N . GLU A 0 23 . 12.941 6.271 -4.814 1.00 77.94 23 A 1 ATOM 185 C CA . GLU A 0 23 . 13.889 5.158 -4.678 1.00 77.94 23 A 1 ATOM 186 C C . GLU A 0 23 . 14.104 4.452 -6.019 1.00 77.94 23 A 1 ATOM 187 C CB . GLU A 0 23 . 13.379 4.179 -3.609 1.00 77.94 23 A 1 ATOM 188 O O . GLU A 0 23 . 15.236 4.164 -6.394 1.00 77.94 23 A 1 ATOM 189 C CG . GLU A 0 23 . 13.549 4.760 -2.193 1.00 77.94 23 A 1 ATOM 190 C CD . GLU A 0 23 . 12.884 3.919 -1.088 1.00 77.94 23 A 1 ATOM 191 O OE1 . GLU A 0 23 . 12.848 4.418 0.065 1.00 77.94 23 A 1 ATOM 192 O OE2 . GLU A 0 23 . 12.389 2.813 -1.393 1.00 77.94 23 A 1 ATOM 193 N N . THR A 0 24 . 13.036 4.291 -6.796 1.00 74.05 24 A 1 ATOM 194 C CA . THR A 0 24 . 13.093 3.666 -8.123 1.00 74.05 24 A 1 ATOM 195 C C . THR A 0 24 . 13.784 4.533 -9.160 1.00 74.05 24 A 1 ATOM 196 C CB . THR A 0 24 . 11.683 3.336 -8.581 1.00 74.05 24 A 1 ATOM 197 O O . THR A 0 24 . 14.604 4.043 -9.925 1.00 74.05 24 A 1 ATOM 198 C CG2 . THR A 0 24 . 11.631 2.660 -9.943 1.00 74.05 24 A 1 ATOM 199 O OG1 . THR A 0 24 . 11.208 2.437 -7.629 1.00 74.05 24 A 1 ATOM 200 N N . LEU A 0 25 . 13.506 5.836 -9.180 1.00 72.80 25 A 1 ATOM 201 C CA . LEU A 0 25 . 14.225 6.754 -10.061 1.00 72.80 25 A 1 ATOM 202 C C . LEU A 0 25 . 15.707 6.828 -9.699 1.00 72.80 25 A 1 ATOM 203 C CB . LEU A 0 25 . 13.584 8.145 -9.995 1.00 72.80 25 A 1 ATOM 204 O O . LEU A 0 25 . 16.546 6.851 -10.590 1.00 72.80 25 A 1 ATOM 205 C CG . LEU A 0 25 . 12.258 8.244 -10.763 1.00 72.80 25 A 1 ATOM 206 C CD1 . LEU A 0 25 . 11.597 9.585 -10.440 1.00 72.80 25 A 1 ATOM 207 C CD2 . LEU A 0 25 . 12.465 8.166 -12.279 1.00 72.80 25 A 1 ATOM 208 N N . LYS A 0 26 . 16.036 6.832 -8.403 1.00 76.09 26 A 1 ATOM 209 C CA . LYS A 0 26 . 17.426 6.796 -7.946 1.00 76.09 26 A 1 ATOM 210 C C . LYS A 0 26 . 18.125 5.518 -8.416 1.00 76.09 26 A 1 ATOM 211 C CB . LYS A 0 26 . 17.460 6.955 -6.423 1.00 76.09 26 A 1 ATOM 212 O O . LYS A 0 26 . 19.205 5.602 -8.975 1.00 76.09 26 A 1 ATOM 213 C CG . LYS A 0 26 . 18.910 7.070 -5.952 1.00 76.09 26 A 1 ATOM 214 C CD . LYS A 0 26 . 19.001 7.203 -4.436 1.00 76.09 26 A 1 ATOM 215 C CE . LYS A 0 26 . 20.494 7.198 -4.106 1.00 76.09 26 A 1 ATOM 216 N NZ . LYS A 0 26 . 20.735 7.110 -2.650 1.00 76.09 26 A 1 ATOM 217 N N . CYS A 0 27 . 17.464 4.378 -8.257 1.00 75.49 27 A 1 ATOM 218 C CA . CYS A 0 27 . 17.907 3.072 -8.736 1.00 75.49 27 A 1 ATOM 219 C C . CYS A 0 27 . 18.199 3.084 -10.250 1.00 75.49 27 A 1 ATOM 220 C CB . CYS A 0 27 . 16.781 2.119 -8.325 1.00 75.49 27 A 1 ATOM 221 O O . CYS A 0 27 . 19.304 2.741 -10.659 1.00 75.49 27 A 1 ATOM 222 S SG . CYS A 0 27 . 16.840 0.389 -8.771 1.00 75.49 27 A 1 ATOM 223 N N . TYR A 0 28 . 17.273 3.597 -11.069 1.00 71.69 28 A 1 ATOM 224 C CA . TYR A 0 28 . 17.497 3.745 -12.510 1.00 71.69 28 A 1 ATOM 225 C C . TYR A 0 28 . 18.649 4.695 -12.851 1.00 71.69 28 A 1 ATOM 226 C CB . TYR A 0 28 . 16.219 4.246 -13.196 1.00 71.69 28 A 1 ATOM 227 O O . TYR A 0 28 . 19.399 4.419 -13.779 1.00 71.69 28 A 1 ATOM 228 C CG . TYR A 0 28 . 15.161 3.189 -13.426 1.00 71.69 28 A 1 ATOM 229 C CD1 . TYR A 0 28 . 15.471 2.055 -14.201 1.00 71.69 28 A 1 ATOM 230 C CD2 . TYR A 0 28 . 13.856 3.362 -12.925 1.00 71.69 28 A 1 ATOM 231 C CE1 . TYR A 0 28 . 14.479 1.101 -14.487 1.00 71.69 28 A 1 ATOM 232 C CE2 . TYR A 0 28 . 12.858 2.412 -13.213 1.00 71.69 28 A 1 ATOM 233 O OH . TYR A 0 28 . 12.195 0.401 -14.335 1.00 71.69 28 A 1 ATOM 234 C CZ . TYR A 0 28 . 13.170 1.286 -14.005 1.00 71.69 28 A 1 ATOM 235 N N . LEU A 0 29 . 18.797 5.811 -12.130 1.00 71.89 29 A 1 ATOM 236 C CA . LEU A 0 29 . 19.897 6.758 -12.345 1.00 71.89 29 A 1 ATOM 237 C C . LEU A 0 29 . 21.257 6.158 -11.964 1.00 71.89 29 A 1 ATOM 238 C CB . LEU A 0 29 . 19.640 8.042 -11.538 1.00 71.89 29 A 1 ATOM 239 O O . LEU A 0 29 . 22.248 6.412 -12.646 1.00 71.89 29 A 1 ATOM 240 C CG . LEU A 0 29 . 18.533 8.947 -12.105 1.00 71.89 29 A 1 ATOM 241 C CD1 . LEU A 0 29 . 18.194 10.037 -11.084 1.00 71.89 29 A 1 ATOM 242 C CD2 . LEU A 0 29 . 18.956 9.635 -13.405 1.00 71.89 29 A 1 ATOM 243 N N . ASP A 0 30 . 21.301 5.359 -10.900 1.00 74.36 30 A 1 ATOM 244 C CA . ASP A 0 30 . 22.517 4.688 -10.448 1.00 74.36 30 A 1 ATOM 245 C C . ASP A 0 30 . 22.940 3.577 -11.435 1.00 74.36 30 A 1 ATOM 246 C CB . ASP A 0 30 . 22.330 4.177 -9.000 1.00 74.36 30 A 1 ATOM 247 O O . ASP A 0 30 . 24.139 3.374 -11.627 1.00 74.36 30 A 1 ATOM 248 C CG . ASP A 0 30 . 22.262 5.282 -7.917 1.00 74.36 30 A 1 ATOM 249 O OD1 . ASP A 0 30 . 22.729 6.421 -8.162 1.00 74.36 30 A 1 ATOM 250 O OD2 . ASP A 0 30 . 21.783 4.998 -6.787 1.00 74.36 30 A 1 ATOM 251 N N . GLU A 0 31 . 21.990 2.935 -12.130 1.00 74.64 31 A 1 ATOM 252 C CA . GLU A 0 31 . 22.249 1.933 -13.181 1.00 74.64 31 A 1 ATOM 253 C C . GLU A 0 31 . 22.756 2.511 -14.509 1.00 74.64 31 A 1 ATOM 254 C CB . GLU A 0 31 . 20.980 1.109 -13.464 1.00 74.64 31 A 1 ATOM 255 O O . GLU A 0 31 . 23.316 1.767 -15.317 1.00 74.64 31 A 1 ATOM 256 C CG . GLU A 0 31 . 20.796 0.004 -12.423 1.00 74.64 31 A 1 ATOM 257 C CD . GLU A 0 31 . 19.658 -0.973 -12.730 1.00 74.64 31 A 1 ATOM 258 O OE1 . GLU A 0 31 . 19.607 -1.981 -11.985 1.00 74.64 31 A 1 ATOM 259 O OE2 . GLU A 0 31 . 18.877 -0.745 -13.684 1.00 74.64 31 A 1 ATOM 260 N N . ILE A 0 32 . 22.579 3.814 -14.760 1.00 72.52 32 A 1 ATOM 261 C CA . ILE A 0 32 . 23.052 4.436 -16.003 1.00 72.52 32 A 1 ATOM 262 C C . ILE A 0 32 . 24.564 4.215 -16.147 1.00 72.52 32 A 1 ATOM 263 C CB . ILE A 0 32 . 22.634 5.925 -16.104 1.00 72.52 32 A 1 ATOM 264 O O . ILE A 0 32 . 25.330 4.322 -15.183 1.00 72.52 32 A 1 ATOM 265 C CG1 . ILE A 0 32 . 21.109 6.030 -16.308 1.00 72.52 32 A 1 ATOM 266 C CG2 . ILE A 0 32 . 23.345 6.665 -17.254 1.00 72.52 32 A 1 ATOM 267 C CD1 . ILE A 0 32 . 20.557 7.460 -16.252 1.00 72.52 32 A 1 ATOM 268 N N . ASP A 0 33 . 24.989 3.919 -17.377 1.00 74.04 33 A 1 ATOM 269 C CA . ASP A 0 33 . 26.394 3.722 -17.719 1.00 74.04 33 A 1 ATOM 270 C C . ASP A 0 33 . 27.241 4.932 -17.263 1.00 74.04 33 A 1 ATOM 271 C CB . ASP A 0 33 . 26.524 3.482 -19.230 1.00 74.04 33 A 1 ATOM 272 O O . ASP A 0 33 . 26.865 6.082 -17.535 1.00 74.04 33 A 1 ATOM 273 C CG . ASP A 0 33 . 27.941 3.054 -19.617 1.00 74.04 33 A 1 ATOM 274 O OD1 . ASP A 0 33 . 28.850 3.908 -19.523 1.00 74.04 33 A 1 ATOM 275 O OD2 . ASP A 0 33 . 28.129 1.889 -20.012 1.00 74.04 33 A 1 ATOM 276 N N . PRO A 0 34 . 28.392 4.720 -16.599 1.00 76.26 34 A 1 ATOM 277 C CA . PRO A 0 34 . 29.253 5.814 -16.157 1.00 76.26 34 A 1 ATOM 278 C C . PRO A 0 34 . 29.697 6.764 -17.277 1.00 76.26 34 A 1 ATOM 279 C CB . PRO A 0 34 . 30.447 5.139 -15.478 1.00 76.26 34 A 1 ATOM 280 O O . PRO A 0 34 . 29.895 7.953 -17.029 1.00 76.26 34 A 1 ATOM 281 C CG . PRO A 0 34 . 29.878 3.809 -14.993 1.00 76.26 34 A 1 ATOM 282 C CD . PRO A 0 34 . 28.877 3.448 -16.085 1.00 76.26 34 A 1 ATOM 283 N N . SER A 0 35 . 29.803 6.287 -18.523 1.00 81.54 35 A 1 ATOM 284 C CA . SER A 0 35 . 30.116 7.117 -19.696 1.00 81.54 35 A 1 ATOM 285 C C . SER A 0 35 . 29.011 8.116 -20.054 1.00 81.54 35 A 1 ATOM 286 C CB . SER A 0 35 . 30.431 6.245 -20.918 1.00 81.54 35 A 1 ATOM 287 O O . SER A 0 35 . 29.298 9.150 -20.657 1.00 81.54 35 A 1 ATOM 288 O OG . SER A 0 35 . 29.285 5.577 -21.397 1.00 81.54 35 A 1 ATOM 289 N N . LEU A 0 36 . 27.767 7.851 -19.643 1.00 75.29 36 A 1 ATOM 290 C CA . LEU A 0 36 . 26.624 8.762 -19.765 1.00 75.29 36 A 1 ATOM 291 C C . LEU A 0 36 . 26.396 9.593 -18.488 1.00 75.29 36 A 1 ATOM 292 C CB . LEU A 0 36 . 25.373 7.957 -20.162 1.00 75.29 36 A 1 ATOM 293 O O . LEU A 0 36 . 25.426 10.345 -18.410 1.00 75.29 36 A 1 ATOM 294 C CG . LEU A 0 36 . 25.466 7.222 -21.511 1.00 75.29 36 A 1 ATOM 295 C CD1 . LEU A 0 36 . 24.182 6.421 -21.735 1.00 75.29 36 A 1 ATOM 296 C CD2 . LEU A 0 36 . 25.639 8.185 -22.689 1.00 75.29 36 A 1 ATOM 297 N N . GLY A 0 37 . 27.285 9.477 -17.494 1.00 66.80 37 A 1 ATOM 298 C CA . GLY A 0 37 . 27.205 10.194 -16.221 1.00 66.80 37 A 1 ATOM 299 C C . GLY A 0 37 . 26.425 9.475 -15.116 1.00 66.80 37 A 1 ATOM 300 O O . GLY A 0 37 . 26.111 10.106 -14.107 1.00 66.80 37 A 1 ATOM 301 N N . GLY A 0 38 . 26.100 8.190 -15.285 1.00 70.78 38 A 1 ATOM 302 C CA . GLY A 0 38 . 25.535 7.367 -14.212 1.00 70.78 38 A 1 ATOM 303 C C . GLY A 0 38 . 26.596 6.777 -13.279 1.00 70.78 38 A 1 ATOM 304 O O . GLY A 0 38 . 27.781 7.101 -13.380 1.00 70.78 38 A 1 ATOM 305 N N . GLN A 0 39 . 26.184 5.919 -12.341 1.00 77.03 39 A 1 ATOM 306 C CA . GLN A 0 39 . 27.118 5.267 -11.410 1.00 77.03 39 A 1 ATOM 307 C C . GLN A 0 39 . 27.503 3.840 -11.829 1.00 77.03 39 A 1 ATOM 308 C CB . GLN A 0 39 . 26.579 5.291 -9.974 1.00 77.03 39 A 1 ATOM 309 O O . GLN A 0 39 . 28.448 3.287 -11.270 1.00 77.03 39 A 1 ATOM 310 C CG . GLN A 0 39 . 26.283 6.700 -9.443 1.00 77.03 39 A 1 ATOM 311 C CD . GLN A 0 39 . 25.939 6.705 -7.956 1.00 77.03 39 A 1 ATOM 312 N NE2 . GLN A 0 39 . 25.562 7.841 -7.416 1.00 77.03 39 A 1 ATOM 313 O OE1 . GLN A 0 39 . 26.018 5.717 -7.239 1.00 77.03 39 A 1 ATOM 314 N N . GLY A 0 40 . 26.808 3.243 -12.805 1.00 68.41 40 A 1 ATOM 315 C CA . GLY A 0 40 . 27.010 1.855 -13.226 1.00 68.41 40 A 1 ATOM 316 C C . GLY A 0 40 . 26.742 0.819 -12.128 1.00 68.41 40 A 1 ATOM 317 O O . GLY A 0 40 . 27.256 -0.298 -12.198 1.00 68.41 40 A 1 ATOM 318 N N . HIS A 0 41 . 25.986 1.175 -11.089 1.00 74.88 41 A 1 ATOM 319 C CA . HIS A 0 41 . 25.664 0.265 -9.998 1.00 74.88 41 A 1 ATOM 320 C C . HIS A 0 41 . 24.426 -0.552 -10.356 1.00 74.88 41 A 1 ATOM 321 C CB . HIS A 0 41 . 25.459 1.041 -8.690 1.00 74.88 41 A 1 ATOM 322 O O . HIS A 0 41 . 23.360 0.013 -10.568 1.00 74.88 41 A 1 ATOM 323 C CG . HIS A 0 41 . 26.722 1.626 -8.109 1.00 74.88 41 A 1 ATOM 324 C CD2 . HIS A 0 41 . 27.913 0.978 -7.913 1.00 74.88 41 A 1 ATOM 325 N ND1 . HIS A 0 41 . 26.878 2.904 -7.626 1.00 74.88 41 A 1 ATOM 326 C CE1 . HIS A 0 41 . 28.137 3.028 -7.180 1.00 74.88 41 A 1 ATOM 327 N NE2 . HIS A 0 41 . 28.805 1.871 -7.307 1.00 74.88 41 A 1 ATOM 328 N N . ALA A 0 42 . 24.551 -1.882 -10.365 1.00 67.10 42 A 1 ATOM 329 C CA . ALA A 0 42 . 23.396 -2.764 -10.483 1.00 67.10 42 A 1 ATOM 330 C C . ALA A 0 42 . 22.485 -2.572 -9.268 1.00 67.10 42 A 1 ATOM 331 C CB . ALA A 0 42 . 23.862 -4.217 -10.619 1.00 67.10 42 A 1 ATOM 332 O O . ALA A 0 42 . 22.909 -2.756 -8.119 1.00 67.10 42 A 1 ATOM 333 N N . CYS A 0 43 . 21.233 -2.215 -9.512 1.00 65.94 43 A 1 ATOM 334 C CA . CYS A 0 43 . 20.289 -2.031 -8.442 1.00 65.94 43 A 1 ATOM 335 C C . CYS A 0 43 . 19.699 -3.394 -8.062 1.00 65.94 43 A 1 ATOM 336 C CB . CYS A 0 43 . 19.269 -1.015 -8.904 1.00 65.94 43 A 1 ATOM 337 O O . CYS A 0 43 . 19.025 -4.058 -8.842 1.00 65.94 43 A 1 ATOM 338 S SG . CYS A 0 43 . 18.261 -0.361 -7.579 1.00 65.94 43 A 1 ATOM 339 N N . THR A 0 44 . 19.978 -3.852 -6.843 1.00 63.89 44 A 1 ATOM 340 C CA . THR A 0 44 . 19.484 -5.152 -6.347 1.00 63.89 44 A 1 ATOM 341 C C . THR A 0 44 . 18.073 -5.070 -5.757 1.00 63.89 44 A 1 ATOM 342 C CB . THR A 0 44 . 20.459 -5.754 -5.328 1.00 63.89 44 A 1 ATOM 343 O O . THR A 0 44 . 17.505 -6.087 -5.360 1.00 63.89 44 A 1 ATOM 344 C CG2 . THR A 0 44 . 21.787 -6.148 -5.977 1.00 63.89 44 A 1 ATOM 345 O OG1 . THR A 0 44 . 20.769 -4.819 -4.319 1.00 63.89 44 A 1 ATOM 346 N N . GLY A 0 45 . 17.508 -3.862 -5.677 1.00 58.77 45 A 1 ATOM 347 C CA . GLY A 0 45 . 16.184 -3.605 -5.125 1.00 58.77 45 A 1 ATOM 348 C C . GLY A 0 45 . 15.072 -3.776 -6.157 1.00 58.77 45 A 1 ATOM 349 O O . GLY A 0 45 . 15.254 -3.526 -7.345 1.00 58.77 45 A 1 ATOM 350 N N . VAL A 0 46 . 13.888 -4.173 -5.689 1.00 57.69 46 A 1 ATOM 351 C CA . VAL A 0 46 . 12.673 -4.211 -6.511 1.00 57.69 46 A 1 ATOM 352 C C . VAL A 0 46 . 12.364 -2.792 -6.999 1.00 57.69 46 A 1 ATOM 353 C CB . VAL A 0 46 . 11.495 -4.813 -5.713 1.00 57.69 46 A 1 ATOM 354 O O . VAL A 0 46 . 11.985 -1.928 -6.209 1.00 57.69 46 A 1 ATOM 355 C CG1 . VAL A 0 46 . 10.179 -4.812 -6.501 1.00 57.69 46 A 1 ATOM 356 C CG2 . VAL A 0 46 . 11.793 -6.267 -5.316 1.00 57.69 46 A 1 ATOM 357 N N . ILE A 0 47 . 12.516 -2.568 -8.306 1.00 63.47 47 A 1 ATOM 358 C CA . ILE A 0 47 . 11.973 -1.415 -9.034 1.00 63.47 47 A 1 ATOM 359 C C . ILE A 0 47 . 10.498 -1.288 -8.651 1.00 63.47 47 A 1 ATOM 360 C CB . ILE A 0 47 . 12.137 -1.662 -10.553 1.00 63.47 47 A 1 ATOM 361 O O . ILE A 0 47 . 9.770 -2.279 -8.721 1.00 63.47 47 A 1 ATOM 362 C CG1 . ILE A 0 47 . 13.637 -1.693 -10.935 1.00 63.47 47 A 1 ATOM 363 C CG2 . ILE A 0 47 . 11.386 -0.638 -11.425 1.00 63.47 47 A 1 ATOM 364 C CD1 . ILE A 0 47 . 13.910 -2.192 -12.359 1.00 63.47 47 A 1 ATOM 365 N N . PHE A 0 48 . 10.056 -0.097 -8.237 1.00 66.16 48 A 1 ATOM 366 C CA . PHE A 0 48 . 8.674 0.169 -7.842 1.00 66.16 48 A 1 ATOM 367 C C . PHE A 0 48 . 7.698 -0.409 -8.862 1.00 66.16 48 A 1 ATOM 368 C CB . PHE A 0 48 . 8.452 1.676 -7.678 1.00 66.16 48 A 1 ATOM 369 O O . PHE A 0 48 . 7.510 0.120 -9.960 1.00 66.16 48 A 1 ATOM 370 C CG . PHE A 0 48 . 7.030 2.129 -7.497 1.00 66.16 48 A 1 ATOM 371 C CD1 . PHE A 0 48 . 6.392 2.875 -8.502 1.00 66.16 48 A 1 ATOM 372 C CD2 . PHE A 0 48 . 6.366 1.851 -6.294 1.00 66.16 48 A 1 ATOM 373 C CE1 . PHE A 0 48 . 5.093 3.360 -8.290 1.00 66.16 48 A 1 ATOM 374 C CE2 . PHE A 0 48 . 5.082 2.368 -6.068 1.00 66.16 48 A 1 ATOM 375 C CZ . PHE A 0 48 . 4.438 3.106 -7.073 1.00 66.16 48 A 1 ATOM 376 N N . ASN A 0 49 . 7.072 -1.514 -8.473 1.00 71.00 49 A 1 ATOM 377 C CA . ASN A 0 49 . 6.048 -2.149 -9.263 1.00 71.00 49 A 1 ATOM 378 C C . ASN A 0 49 . 4.735 -1.417 -8.979 1.00 71.00 49 A 1 ATOM 379 C CB . ASN A 0 49 . 6.046 -3.658 -8.978 1.00 71.00 49 A 1 ATOM 380 O O . ASN A 0 49 . 4.082 -1.635 -7.954 1.00 71.00 49 A 1 ATOM 381 C CG . ASN A 0 49 . 5.058 -4.372 -9.877 1.00 71.00 49 A 1 ATOM 382 N ND2 . ASN A 0 49 . 5.309 -5.602 -10.249 1.00 71.00 49 A 1 ATOM 383 O OD1 . ASN A 0 49 . 4.044 -3.824 -10.264 1.00 71.00 49 A 1 ATOM 384 N N . LEU A 0 50 . 4.380 -0.519 -9.896 1.00 69.07 50 A 1 ATOM 385 C CA . LEU A 0 50 . 3.169 0.288 -9.805 1.00 69.07 50 A 1 ATOM 386 C C . LEU A 0 50 . 1.909 -0.581 -9.659 1.00 69.07 50 A 1 ATOM 387 C CB . LEU A 0 50 . 3.107 1.191 -11.051 1.00 69.07 50 A 1 ATOM 388 O O . LEU A 0 50 . 1.006 -0.206 -8.919 1.00 69.07 50 A 1 ATOM 389 C CG . LEU A 0 50 . 1.859 2.088 -11.127 1.00 69.07 50 A 1 ATOM 390 C CD1 . LEU A 0 50 . 1.767 3.080 -9.966 1.00 69.07 50 A 1 ATOM 391 C CD2 . LEU A 0 50 . 1.881 2.893 -12.427 1.00 69.07 50 A 1 ATOM 392 N N . GLU A 0 51 . 1.857 -1.745 -10.309 1.00 75.03 51 A 1 ATOM 393 C CA . GLU A 0 51 . 0.731 -2.678 -10.203 1.00 75.03 51 A 1 ATOM 394 C C . GLU A 0 51 . 0.592 -3.216 -8.776 1.00 75.03 51 A 1 ATOM 395 C CB . GLU A 0 51 . 0.925 -3.818 -11.212 1.00 75.03 51 A 1 ATOM 396 O O . GLU A 0 51 . -0.475 -3.095 -8.177 1.00 75.03 51 A 1 ATOM 397 C CG . GLU A 0 51 . -0.252 -4.798 -11.268 1.00 75.03 51 A 1 ATOM 398 C CD . GLU A 0 51 . 0.051 -6.015 -12.157 1.00 75.03 51 A 1 ATOM 399 O OE1 . GLU A 0 51 . -0.704 -7.004 -12.038 1.00 75.03 51 A 1 ATOM 400 O OE2 . GLU A 0 51 . 1.029 -5.961 -12.938 1.00 75.03 51 A 1 ATOM 401 N N . GLN A 0 52 . 1.681 -3.726 -8.189 1.00 76.49 52 A 1 ATOM 402 C CA . GLN A 0 52 . 1.666 -4.214 -6.804 1.00 76.49 52 A 1 ATOM 403 C C . GLN A 0 52 . 1.288 -3.113 -5.812 1.00 76.49 52 A 1 ATOM 404 C CB . GLN A 0 52 . 3.032 -4.783 -6.408 1.00 76.49 52 A 1 ATOM 405 O O . GLN A 0 52 . 0.544 -3.370 -4.864 1.00 76.49 52 A 1 ATOM 406 C CG . GLN A 0 52 . 3.285 -6.167 -7.015 1.00 76.49 52 A 1 ATOM 407 C CD . GLN A 0 52 . 4.591 -6.783 -6.522 1.00 76.49 52 A 1 ATOM 408 N NE2 . GLN A 0 52 . 4.763 -8.078 -6.671 1.00 76.49 52 A 1 ATOM 409 O OE1 . GLN A 0 52 . 5.486 -6.129 -6.011 1.00 76.49 52 A 1 ATOM 410 N N . PHE A 0 53 . 1.771 -1.887 -6.029 1.00 75.20 53 A 1 ATOM 411 C CA . PHE A 0 53 . 1.398 -0.744 -5.202 1.00 75.20 53 A 1 ATOM 412 C C . PHE A 0 53 . -0.101 -0.435 -5.293 1.00 75.20 53 A 1 ATOM 413 C CB . PHE A 0 53 . 2.236 0.471 -5.603 1.00 75.20 53 A 1 ATOM 414 O O . PHE A 0 53 . -0.747 -0.253 -4.264 1.00 75.20 53 A 1 ATOM 415 C CG . PHE A 0 53 . 1.865 1.721 -4.828 1.00 75.20 53 A 1 ATOM 416 C CD1 . PHE A 0 53 . 0.976 2.661 -5.384 1.00 75.20 53 A 1 ATOM 417 C CD2 . PHE A 0 53 . 2.358 1.912 -3.524 1.00 75.20 53 A 1 ATOM 418 C CE1 . PHE A 0 53 . 0.578 3.784 -4.636 1.00 75.20 53 A 1 ATOM 419 C CE2 . PHE A 0 53 . 1.974 3.043 -2.786 1.00 75.20 53 A 1 ATOM 420 C CZ . PHE A 0 53 . 1.080 3.974 -3.337 1.00 75.20 53 A 1 ATOM 421 N N . ILE A 0 54 . -0.670 -0.415 -6.503 1.00 72.45 54 A 1 ATOM 422 C CA . ILE A 0 54 . -2.103 -0.170 -6.713 1.00 72.45 54 A 1 ATOM 423 C C . ILE A 0 54 . -2.949 -1.274 -6.069 1.00 72.45 54 A 1 ATOM 424 C CB . ILE A 0 54 . -2.408 -0.008 -8.221 1.00 72.45 54 A 1 ATOM 425 O O . ILE A 0 54 . -3.940 -0.960 -5.412 1.00 72.45 54 A 1 ATOM 426 C CG1 . ILE A 0 54 . -1.835 1.332 -8.736 1.00 72.45 54 A 1 ATOM 427 C CG2 . ILE A 0 54 . -3.925 -0.059 -8.498 1.00 72.45 54 A 1 ATOM 428 C CD1 . ILE A 0 54 . -1.815 1.443 -10.267 1.00 72.45 54 A 1 ATOM 429 N N . LEU A 0 55 . -2.565 -2.544 -6.216 1.00 77.18 55 A 1 ATOM 430 C CA . LEU A 0 55 . -3.266 -3.663 -5.576 1.00 77.18 55 A 1 ATOM 431 C C . LEU A 0 55 . -3.227 -3.538 -4.051 1.00 77.18 55 A 1 ATOM 432 C CB . LEU A 0 55 . -2.648 -4.994 -6.040 1.00 77.18 55 A 1 ATOM 433 O O . LEU A 0 55 . -4.270 -3.533 -3.405 1.00 77.18 55 A 1 ATOM 434 C CG . LEU A 0 55 . -2.939 -5.349 -7.509 1.00 77.18 55 A 1 ATOM 435 C CD1 . LEU A 0 55 . -2.150 -6.600 -7.895 1.00 77.18 55 A 1 ATOM 436 C CD2 . LEU A 0 55 . -4.425 -5.617 -7.755 1.00 77.18 55 A 1 ATOM 437 N N . SER A 0 56 . -2.037 -3.299 -3.495 1.00 75.51 56 A 1 ATOM 438 C CA . SER A 0 56 . -1.855 -3.109 -2.052 1.00 75.51 56 A 1 ATOM 439 C C . SER A 0 56 . -2.665 -1.919 -1.534 1.00 75.51 56 A 1 ATOM 440 C CB . SER A 0 56 . -0.376 -2.877 -1.723 1.00 75.51 56 A 1 ATOM 441 O O . SER A 0 56 . -3.213 -1.969 -0.435 1.00 75.51 56 A 1 ATOM 442 O OG . SER A 0 56 . 0.431 -3.950 -2.164 1.00 75.51 56 A 1 ATOM 443 N N . PHE A 0 57 . -2.769 -0.840 -2.313 1.00 75.98 57 A 1 ATOM 444 C CA . PHE A 0 57 . -3.608 0.303 -1.973 1.00 75.98 57 A 1 ATOM 445 C C . PHE A 0 57 . -5.088 -0.075 -1.883 1.00 75.98 57 A 1 ATOM 446 C CB . PHE A 0 57 . -3.411 1.421 -3.002 1.00 75.98 57 A 1 ATOM 447 O O . PHE A 0 57 . -5.742 0.265 -0.895 1.00 75.98 57 A 1 ATOM 448 C CG . PHE A 0 57 . -4.449 2.517 -2.880 1.00 75.98 57 A 1 ATOM 449 C CD1 . PHE A 0 57 . -5.437 2.699 -3.864 1.00 75.98 57 A 1 ATOM 450 C CD2 . PHE A 0 57 . -4.483 3.296 -1.716 1.00 75.98 57 A 1 ATOM 451 C CE1 . PHE A 0 57 . -6.400 3.714 -3.711 1.00 75.98 57 A 1 ATOM 452 C CE2 . PHE A 0 57 . -5.409 4.343 -1.580 1.00 75.98 57 A 1 ATOM 453 C CZ . PHE A 0 57 . -6.364 4.558 -2.586 1.00 75.98 57 A 1 ATOM 454 N N . TRP A 0 58 . -5.613 -0.765 -2.897 1.00 76.02 58 A 1 ATOM 455 C CA . TRP A 0 58 . -7.014 -1.173 -2.917 1.00 76.02 58 A 1 ATOM 456 C C . TRP A 0 58 . -7.346 -2.145 -1.792 1.00 76.02 58 A 1 ATOM 457 C CB . TRP A 0 58 . -7.379 -1.755 -4.282 1.00 76.02 58 A 1 ATOM 458 O O . TRP A 0 58 . -8.380 -1.963 -1.151 1.00 76.02 58 A 1 ATOM 459 C CG . TRP A 0 58 . -7.660 -0.711 -5.313 1.00 76.02 58 A 1 ATOM 460 C CD1 . TRP A 0 58 . -6.934 -0.479 -6.427 1.00 76.02 58 A 1 ATOM 461 C CD2 . TRP A 0 58 . -8.747 0.261 -5.332 1.00 76.02 58 A 1 ATOM 462 C CE2 . TRP A 0 58 . -8.611 1.065 -6.502 1.00 76.02 58 A 1 ATOM 463 C CE3 . TRP A 0 58 . -9.837 0.536 -4.478 1.00 76.02 58 A 1 ATOM 464 N NE1 . TRP A 0 58 . -7.488 0.571 -7.133 1.00 76.02 58 A 1 ATOM 465 C CH2 . TRP A 0 58 . -10.588 2.344 -5.941 1.00 76.02 58 A 1 ATOM 466 C CZ2 . TRP A 0 58 . -9.512 2.095 -6.811 1.00 76.02 58 A 1 ATOM 467 C CZ3 . TRP A 0 58 . -10.749 1.566 -4.780 1.00 76.02 58 A 1 ATOM 468 N N . ASP A 0 59 . -6.460 -3.095 -1.498 1.00 78.40 59 A 1 ATOM 469 C CA . ASP A 0 59 . -6.638 -4.039 -0.395 1.00 78.40 59 A 1 ATOM 470 C C . ASP A 0 59 . -6.701 -3.308 0.954 1.00 78.40 59 A 1 ATOM 471 C CB . ASP A 0 59 . -5.509 -5.083 -0.415 1.00 78.40 59 A 1 ATOM 472 O O . ASP A 0 59 . -7.667 -3.464 1.701 1.00 78.40 59 A 1 ATOM 473 C CG . ASP A 0 59 . -5.610 -6.081 -1.578 1.00 78.40 59 A 1 ATOM 474 O OD1 . ASP A 0 59 . -6.722 -6.240 -2.134 1.00 78.40 59 A 1 ATOM 475 O OD2 . ASP A 0 59 . -4.568 -6.702 -1.887 1.00 78.40 59 A 1 ATOM 476 N N . ASN A 0 60 . -5.745 -2.413 1.231 1.00 75.99 60 A 1 ATOM 477 C CA . ASN A 0 60 . -5.737 -1.629 2.473 1.00 75.99 60 A 1 ATOM 478 C C . ASN A 0 60 . -6.970 -0.721 2.596 1.00 75.99 60 A 1 ATOM 479 C CB . ASN A 0 60 . -4.457 -0.781 2.541 1.00 75.99 60 A 1 ATOM 480 O O . ASN A 0 60 . -7.581 -0.617 3.663 1.00 75.99 60 A 1 ATOM 481 C CG . ASN A 0 60 . -3.259 -1.575 3.020 1.00 75.99 60 A 1 ATOM 482 N ND2 . ASN A 0 60 . -2.305 -1.854 2.172 1.00 75.99 60 A 1 ATOM 483 O OD1 . ASN A 0 60 . -3.146 -1.933 4.174 1.00 75.99 60 A 1 ATOM 484 N N . LEU A 0 61 . -7.357 -0.045 1.510 1.00 76.83 61 A 1 ATOM 485 C CA . LEU A 0 61 . -8.543 0.808 1.504 1.00 76.83 61 A 1 ATOM 486 C C . LEU A 0 61 . -9.810 -0.015 1.754 1.00 76.83 61 A 1 ATOM 487 C CB . LEU A 0 61 . -8.616 1.564 0.166 1.00 76.83 61 A 1 ATOM 488 O O . LEU A 0 61 . -10.662 0.398 2.545 1.00 76.83 61 A 1 ATOM 489 C CG . LEU A 0 61 . -9.853 2.471 0.036 1.00 76.83 61 A 1 ATOM 490 C CD1 . LEU A 0 61 . -9.867 3.597 1.077 1.00 76.83 61 A 1 ATOM 491 C CD2 . LEU A 0 61 . -9.892 3.107 -1.351 1.00 76.83 61 A 1 ATOM 492 N N . TYR A 0 62 . -9.930 -1.167 1.095 1.00 76.25 62 A 1 ATOM 493 C CA . TYR A 0 62 . -11.046 -2.082 1.273 1.00 76.25 62 A 1 ATOM 494 C C . TYR A 0 62 . -11.131 -2.571 2.719 1.00 76.25 62 A 1 ATOM 495 C CB . TYR A 0 62 . -10.924 -3.252 0.293 1.00 76.25 62 A 1 ATOM 496 O O . TYR A 0 62 . -12.201 -2.472 3.317 1.00 76.25 62 A 1 ATOM 497 C CG . TYR A 0 62 . -11.991 -4.303 0.505 1.00 76.25 62 A 1 ATOM 498 C CD1 . TYR A 0 62 . -11.691 -5.465 1.241 1.00 76.25 62 A 1 ATOM 499 C CD2 . TYR A 0 62 . -13.292 -4.096 0.009 1.00 76.25 62 A 1 ATOM 500 C CE1 . TYR A 0 62 . -12.689 -6.428 1.476 1.00 76.25 62 A 1 ATOM 501 C CE2 . TYR A 0 62 . -14.295 -5.055 0.243 1.00 76.25 62 A 1 ATOM 502 O OH . TYR A 0 62 . -14.957 -7.154 1.192 1.00 76.25 62 A 1 ATOM 503 C CZ . TYR A 0 62 . -13.992 -6.223 0.974 1.00 76.25 62 A 1 ATOM 504 N N . GLU A 0 63 . -10.025 -3.016 3.318 1.00 76.27 63 A 1 ATOM 505 C CA . GLU A 0 63 . -9.995 -3.468 4.712 1.00 76.27 63 A 1 ATOM 506 C C . GLU A 0 63 . -10.413 -2.364 5.689 1.00 76.27 63 A 1 ATOM 507 C CB . GLU A 0 63 . -8.596 -3.970 5.084 1.00 76.27 63 A 1 ATOM 508 O O . GLU A 0 63 . -11.260 -2.586 6.561 1.00 76.27 63 A 1 ATOM 509 C CG . GLU A 0 63 . -8.291 -5.351 4.487 1.00 76.27 63 A 1 ATOM 510 C CD . GLU A 0 63 . -6.992 -5.962 5.038 1.00 76.27 63 A 1 ATOM 511 O OE1 . GLU A 0 63 . -6.768 -7.159 4.751 1.00 76.27 63 A 1 ATOM 512 O OE2 . GLU A 0 63 . -6.289 -5.278 5.817 1.00 76.27 63 A 1 ATOM 513 N N . HIS A 0 64 . -9.888 -1.147 5.524 1.00 76.52 64 A 1 ATOM 514 C CA . HIS A 0 64 . -10.241 -0.021 6.387 1.00 76.52 64 A 1 ATOM 515 C C . HIS A 0 64 . -11.702 0.410 6.233 1.00 76.52 64 A 1 ATOM 516 C CB . HIS A 0 64 . -9.299 1.155 6.116 1.00 76.52 64 A 1 ATOM 517 O O . HIS A 0 64 . -12.378 0.684 7.234 1.00 76.52 64 A 1 ATOM 518 C CG . HIS A 0 64 . -7.956 0.989 6.774 1.00 76.52 64 A 1 ATOM 519 C CD2 . HIS A 0 64 . -6.729 1.047 6.170 1.00 76.52 64 A 1 ATOM 520 N ND1 . HIS A 0 64 . -7.736 0.782 8.118 1.00 76.52 64 A 1 ATOM 521 C CE1 . HIS A 0 64 . -6.410 0.710 8.315 1.00 76.52 64 A 1 ATOM 522 N NE2 . HIS A 0 64 . -5.757 0.900 7.164 1.00 76.52 64 A 1 ATOM 523 N N . LEU A 0 65 . -12.217 0.456 5.002 1.00 77.10 65 A 1 ATOM 524 C CA . LEU A 0 65 . -13.623 0.765 4.751 1.00 77.10 65 A 1 ATOM 525 C C . LEU A 0 65 . -14.529 -0.334 5.298 1.00 77.10 65 A 1 ATOM 526 C CB . LEU A 0 65 . -13.867 0.969 3.247 1.00 77.10 65 A 1 ATOM 527 O O . LEU A 0 65 . -15.488 -0.022 5.997 1.00 77.10 65 A 1 ATOM 528 C CG . LEU A 0 65 . -13.358 2.312 2.696 1.00 77.10 65 A 1 ATOM 529 C CD1 . LEU A 0 65 . -13.528 2.320 1.177 1.00 77.10 65 A 1 ATOM 530 C CD2 . LEU A 0 65 . -14.142 3.504 3.260 1.00 77.10 65 A 1 ATOM 531 N N . ALA A 0 66 . -14.218 -1.603 5.038 1.00 76.88 66 A 1 ATOM 532 C CA . ALA A 0 66 . -14.977 -2.740 5.540 1.00 76.88 66 A 1 ATOM 533 C C . ALA A 0 66 . -14.993 -2.763 7.072 1.00 76.88 66 A 1 ATOM 534 C CB . ALA A 0 66 . -14.383 -4.031 4.967 1.00 76.88 66 A 1 ATOM 535 O O . ALA A 0 66 . -16.053 -2.946 7.665 1.00 76.88 66 A 1 ATOM 536 N N . GLY A 0 67 . -13.856 -2.504 7.725 1.00 74.86 67 A 1 ATOM 537 C CA . GLY A 0 67 . -13.773 -2.368 9.179 1.00 74.86 67 A 1 ATOM 538 C C . GLY A 0 67 . -14.631 -1.218 9.709 1.00 74.86 67 A 1 ATOM 539 O O . GLY A 0 67 . -15.404 -1.404 10.649 1.00 74.86 67 A 1 ATOM 540 N N . THR A 0 68 . -14.567 -0.052 9.062 1.00 73.62 68 A 1 ATOM 541 C CA . THR A 0 68 . -15.384 1.118 9.424 1.00 73.62 68 A 1 ATOM 542 C C . THR A 0 68 . -16.875 0.817 9.284 1.00 73.62 68 A 1 ATOM 543 C CB . THR A 0 68 . -15.026 2.335 8.558 1.00 73.62 68 A 1 ATOM 544 O O . THR A 0 68 . -17.647 1.050 10.213 1.00 73.62 68 A 1 ATOM 545 C CG2 . THR A 0 68 . -15.806 3.586 8.964 1.00 73.62 68 A 1 ATOM 546 O OG1 . THR A 0 68 . -13.661 2.649 8.700 1.00 73.62 68 A 1 ATOM 547 N N . TRP A 0 69 . -17.286 0.252 8.148 1.00 73.84 69 A 1 ATOM 548 C CA . TRP A 0 69 . -18.669 -0.138 7.898 1.00 73.84 69 A 1 ATOM 549 C C . TRP A 0 69 . -19.141 -1.213 8.861 1.00 73.84 69 A 1 ATOM 550 C CB . TRP A 0 69 . -18.832 -0.610 6.453 1.00 73.84 69 A 1 ATOM 551 O O . TRP A 0 69 . -20.231 -1.093 9.405 1.00 73.84 69 A 1 ATOM 552 C CG . TRP A 0 69 . -18.963 0.513 5.482 1.00 73.84 69 A 1 ATOM 553 C CD1 . TRP A 0 69 . -18.105 0.815 4.483 1.00 73.84 69 A 1 ATOM 554 C CD2 . TRP A 0 69 . -20.036 1.496 5.405 1.00 73.84 69 A 1 ATOM 555 C CE2 . TRP A 0 69 . -19.753 2.383 4.324 1.00 73.84 69 A 1 ATOM 556 C CE3 . TRP A 0 69 . -21.226 1.718 6.134 1.00 73.84 69 A 1 ATOM 557 N NE1 . TRP A 0 69 . -18.563 1.924 3.801 1.00 73.84 69 A 1 ATOM 558 C CH2 . TRP A 0 69 . -21.785 3.633 4.723 1.00 73.84 69 A 1 ATOM 559 C CZ2 . TRP A 0 69 . -20.608 3.439 3.980 1.00 73.84 69 A 1 ATOM 560 C CZ3 . TRP A 0 69 . -22.090 2.777 5.797 1.00 73.84 69 A 1 ATOM 561 N N . LYS A 0 70 . -18.317 -2.222 9.143 1.00 73.06 70 A 1 ATOM 562 C CA . LYS A 0 70 . -18.623 -3.247 10.140 1.00 73.06 70 A 1 ATOM 563 C C . LYS A 0 70 . -18.895 -2.614 11.503 1.00 73.06 70 A 1 ATOM 564 C CB . LYS A 0 70 . -17.466 -4.250 10.176 1.00 73.06 70 A 1 ATOM 565 O O . LYS A 0 70 . -19.911 -2.924 12.115 1.00 73.06 70 A 1 ATOM 566 C CG . LYS A 0 70 . -17.736 -5.421 11.124 1.00 73.06 70 A 1 ATOM 567 C CD . LYS A 0 70 . -16.546 -6.382 11.083 1.00 73.06 70 A 1 ATOM 568 C CE . LYS A 0 70 . -16.798 -7.571 12.011 1.00 73.06 70 A 1 ATOM 569 N NZ . LYS A 0 70 . -15.643 -8.502 11.997 1.00 73.06 70 A 1 ATOM 570 N N . CYS A 0 71 . -18.052 -1.684 11.943 1.00 71.19 71 A 1 ATOM 571 C CA . CYS A 0 71 . -18.263 -0.966 13.197 1.00 71.19 71 A 1 ATOM 572 C C . CYS A 0 71 . -19.532 -0.091 13.186 1.00 71.19 71 A 1 ATOM 573 C CB . CYS A 0 71 . -17.012 -0.139 13.504 1.00 71.19 71 A 1 ATOM 574 O O . CYS A 0 71 . -20.230 -0.026 14.195 1.00 71.19 71 A 1 ATOM 575 S SG . CYS A 0 71 . -15.569 -1.097 14.060 1.00 71.19 71 A 1 ATOM 576 N N . LEU A 0 72 . -19.866 0.549 12.059 1.00 70.91 72 A 1 ATOM 577 C CA . LEU A 0 72 . -21.106 1.324 11.907 1.00 70.91 72 A 1 ATOM 578 C C . LEU A 0 72 . -22.359 0.443 11.867 1.00 70.91 72 A 1 ATOM 579 C CB . LEU A 0 72 . -21.044 2.162 10.618 1.00 70.91 72 A 1 ATOM 580 O O . LEU A 0 72 . -23.402 0.830 12.378 1.00 70.91 72 A 1 ATOM 581 C CG . LEU A 0 72 . -20.098 3.371 10.671 1.00 70.91 72 A 1 ATOM 582 C CD1 . LEU A 0 72 . -19.998 3.987 9.274 1.00 70.91 72 A 1 ATOM 583 C CD2 . LEU A 0 72 . -20.597 4.450 11.636 1.00 70.91 72 A 1 ATOM 584 N N . LEU A 0 73 . -22.286 -0.740 11.267 1.00 73.58 73 A 1 ATOM 585 C CA . LEU A 0 73 . -23.420 -1.659 11.206 1.00 73.58 73 A 1 ATOM 586 C C . LEU A 0 73 . -23.657 -2.348 12.551 1.00 73.58 73 A 1 ATOM 587 C CB . LEU A 0 73 . -23.200 -2.666 10.069 1.00 73.58 73 A 1 ATOM 588 O O . LEU A 0 73 . -24.791 -2.676 12.876 1.00 73.58 73 A 1 ATOM 589 C CG . LEU A 0 73 . -23.263 -2.045 8.659 1.00 73.58 73 A 1 ATOM 590 C CD1 . LEU A 0 73 . -22.880 -3.104 7.626 1.00 73.58 73 A 1 ATOM 591 C CD2 . LEU A 0 73 . -24.650 -1.507 8.307 1.00 73.58 73 A 1 ATOM 592 N N . GLN A 0 74 . -22.621 -2.507 13.377 1.00 77.05 74 A 1 ATOM 593 C CA . GLN A 0 74 . -22.768 -3.084 14.711 1.00 77.05 74 A 1 ATOM 594 C C . GLN A 0 74 . -23.637 -2.245 15.659 1.00 77.05 74 A 1 ATOM 595 C CB . GLN A 0 74 . -21.393 -3.296 15.338 1.00 77.05 74 A 1 ATOM 596 O O . GLN A 0 74 . -24.232 -2.832 16.554 1.00 77.05 74 A 1 ATOM 597 C CG . GLN A 0 74 . -20.689 -4.565 14.842 1.00 77.05 74 A 1 ATOM 598 C CD . GLN A 0 74 . -19.277 -4.663 15.406 1.00 77.05 74 A 1 ATOM 599 N NE2 . GLN A 0 74 . -18.666 -5.823 15.427 1.00 77.05 74 A 1 ATOM 600 O OE1 . GLN A 0 74 . -18.695 -3.707 15.885 1.00 77.05 74 A 1 ATOM 601 N N . VAL A 0 75 . -23.741 -0.918 15.488 1.00 74.54 75 A 1 ATOM 602 C CA . VAL A 0 75 . -24.632 -0.078 16.323 1.00 74.54 75 A 1 ATOM 603 C C . VAL A 0 75 . -26.106 -0.163 15.916 1.00 74.54 75 A 1 ATOM 604 C CB . VAL A 0 75 . -24.202 1.404 16.384 1.00 74.54 75 A 1 ATOM 605 O O . VAL A 0 75 . -26.962 0.396 16.602 1.00 74.54 75 A 1 ATOM 606 C CG1 . VAL A 0 75 . -22.919 1.607 17.190 1.00 74.54 75 A 1 ATOM 607 C CG2 . VAL A 0 75 . -23.976 2.039 15.015 1.00 74.54 75 A 1 ATOM 608 N N . LEU A 0 76 . -26.427 -0.842 14.811 1.00 73.17 76 A 1 ATOM 609 C CA . LEU A 0 76 . -27.815 -1.109 14.451 1.00 73.17 76 A 1 ATOM 610 C C . LEU A 0 76 . -28.488 -1.995 15.516 1.00 73.17 76 A 1 ATOM 611 C CB . LEU A 0 76 . -27.884 -1.739 13.046 1.00 73.17 76 A 1 ATOM 612 O O . LEU A 0 76 . -27.817 -2.691 16.280 1.00 73.17 76 A 1 ATOM 613 C CG . LEU A 0 76 . -27.441 -0.802 11.908 1.00 73.17 76 A 1 ATOM 614 C CD1 . LEU A 0 76 . -27.475 -1.562 10.584 1.00 73.17 76 A 1 ATOM 615 C CD2 . LEU A 0 76 . -28.363 0.416 11.770 1.00 73.17 76 A 1 ATOM 616 N N . PRO A 0 77 . -29.825 -2.001 15.594 1.00 74.20 77 A 1 ATOM 617 C CA . PRO A 0 77 . -30.516 -2.985 16.416 1.00 74.20 77 A 1 ATOM 618 C C . PRO A 0 77 . -30.228 -4.416 15.911 1.00 74.20 77 A 1 ATOM 619 C CB . PRO A 0 77 . -31.986 -2.564 16.363 1.00 74.20 77 A 1 ATOM 620 O O . PRO A 0 77 . -30.024 -4.636 14.715 1.00 74.20 77 A 1 ATOM 621 C CG . PRO A 0 77 . -32.111 -1.831 15.024 1.00 74.20 77 A 1 ATOM 622 C CD . PRO A 0 77 . -30.760 -1.139 14.889 1.00 74.20 77 A 1 ATOM 623 N N . GLU A 0 78 . -30.205 -5.405 16.818 1.00 78.51 78 A 1 ATOM 624 C CA . GLU A 0 78 . -29.817 -6.799 16.502 1.00 78.51 78 A 1 ATOM 625 C C . GLU A 0 78 . -30.660 -7.415 15.371 1.00 78.51 78 A 1 ATOM 626 C CB . GLU A 0 78 . -29.938 -7.704 17.747 1.00 78.51 78 A 1 ATOM 627 O O . GLU A 0 78 . -30.159 -8.213 14.581 1.00 78.51 78 A 1 ATOM 628 C CG . GLU A 0 78 . -28.917 -7.402 18.855 1.00 78.51 78 A 1 ATOM 629 C CD . GLU A 0 78 . -28.921 -8.458 19.981 1.00 78.51 78 A 1 ATOM 630 O OE1 . GLU A 0 78 . -27.830 -8.774 20.508 1.00 78.51 78 A 1 ATOM 631 O OE2 . GLU A 0 78 . -30.005 -8.927 20.397 1.00 78.51 78 A 1 ATOM 632 N N . ASN A 0 79 . -31.924 -7.002 15.234 1.00 79.28 79 A 1 ATOM 633 C CA . ASN A 0 79 . -32.811 -7.458 14.160 1.00 79.28 79 A 1 ATOM 634 C C . ASN A 0 79 . -32.381 -6.992 12.755 1.00 79.28 79 A 1 ATOM 635 C CB . ASN A 0 79 . -34.256 -7.028 14.468 1.00 79.28 79 A 1 ATOM 636 O O . ASN A 0 79 . -32.811 -7.585 11.771 1.00 79.28 79 A 1 ATOM 637 C CG . ASN A 0 79 . -34.481 -5.527 14.377 1.00 79.28 79 A 1 ATOM 638 N ND2 . ASN A 0 79 . -35.677 -5.093 14.058 1.00 79.28 79 A 1 ATOM 639 O OD1 . ASN A 0 79 . -33.605 -4.718 14.613 1.00 79.28 79 A 1 ATOM 640 N N . LEU A 0 80 . -31.545 -5.955 12.655 1.00 77.70 80 A 1 ATOM 641 C CA . LEU A 0 80 . -30.926 -5.484 11.413 1.00 77.70 80 A 1 ATOM 642 C C . LEU A 0 80 . -29.463 -5.947 11.278 1.00 77.70 80 A 1 ATOM 643 C CB . LEU A 0 80 . -31.073 -3.953 11.311 1.00 77.70 80 A 1 ATOM 644 O O . LEU A 0 80 . -28.737 -5.445 10.423 1.00 77.70 80 A 1 ATOM 645 C CG . LEU A 0 80 . -32.519 -3.433 11.223 1.00 77.70 80 A 1 ATOM 646 C CD1 . LEU A 0 80 . -32.500 -1.906 11.118 1.00 77.70 80 A 1 ATOM 647 C CD2 . LEU A 0 80 . -33.273 -3.979 10.008 1.00 77.70 80 A 1 ATOM 648 N N . GLY A 0 81 . -29.023 -6.902 12.106 1.00 71.16 81 A 1 ATOM 649 C CA . GLY A 0 81 . -27.664 -7.450 12.079 1.00 71.16 81 A 1 ATOM 650 C C . GLY A 0 81 . -26.650 -6.702 12.945 1.00 71.16 81 A 1 ATOM 651 O O . GLY A 0 81 . -25.449 -6.952 12.824 1.00 71.16 81 A 1 ATOM 652 N N . GLY A 0 82 . -27.101 -5.797 13.816 1.00 77.22 82 A 1 ATOM 653 C CA . GLY A 0 82 . -26.219 -5.163 14.792 1.00 77.22 82 A 1 ATOM 654 C C . GLY A 0 82 . -25.800 -6.086 15.941 1.00 77.22 82 A 1 ATOM 655 O O . GLY A 0 82 . -26.198 -7.250 16.012 1.00 77.22 82 A 1 ATOM 656 N N . GLN A 0 83 . -24.968 -5.575 16.850 1.00 73.04 83 A 1 ATOM 657 C CA . GLN A 0 83 . -24.408 -6.325 17.977 1.00 73.04 83 A 1 ATOM 658 C C . GLN A 0 83 . -24.607 -5.573 19.296 1.00 73.04 83 A 1 ATOM 659 C CB . GLN A 0 83 . -22.910 -6.604 17.745 1.00 73.04 83 A 1 ATOM 660 O O . GLN A 0 83 . -24.493 -4.354 19.344 1.00 73.04 83 A 1 ATOM 661 C CG . GLN A 0 83 . -22.671 -7.595 16.594 1.00 73.04 83 A 1 ATOM 662 C CD . GLN A 0 83 . -21.218 -8.043 16.458 1.00 73.04 83 A 1 ATOM 663 N NE2 . GLN A 0 83 . -20.947 -9.054 15.666 1.00 73.04 83 A 1 ATOM 664 O OE1 . GLN A 0 83 . -20.284 -7.500 17.021 1.00 73.04 83 A 1 ATOM 665 N N . LYS A 0 84 . -24.812 -6.310 20.397 1.00 69.05 84 A 1 ATOM 666 C CA . LYS A 0 84 . -24.906 -5.750 21.763 1.00 69.05 84 A 1 ATOM 667 C C . LYS A 0 84 . -23.704 -4.903 22.187 1.00 69.05 84 A 1 ATOM 668 C CB . LYS A 0 84 . -25.103 -6.893 22.773 1.00 69.05 84 A 1 ATOM 669 O O . LYS A 0 84 . -23.886 -3.938 22.919 1.00 69.05 84 A 1 ATOM 670 C CG . LYS A 0 84 . -26.591 -7.190 22.966 1.00 69.05 84 A 1 ATOM 671 C CD . LYS A 0 84 . -26.818 -8.572 23.587 1.00 69.05 84 A 1 ATOM 672 C CE . LYS A 0 84 . -28.316 -8.885 23.563 1.00 69.05 84 A 1 ATOM 673 N NZ . LYS A 0 84 . -28.604 -10.239 24.077 1.00 69.05 84 A 1 ATOM 674 N N . ASN A 0 85 . -22.502 -5.267 21.735 1.00 69.05 85 A 1 ATOM 675 C CA . ASN A 0 85 . -21.247 -4.581 22.053 1.00 69.05 85 A 1 ATOM 676 C C . ASN A 0 85 . -20.603 -4.036 20.764 1.00 69.05 85 A 1 ATOM 677 C CB . ASN A 0 85 . -20.313 -5.545 22.805 1.00 69.05 85 A 1 ATOM 678 O O . ASN A 0 85 . -19.694 -4.670 20.223 1.00 69.05 85 A 1 ATOM 679 C CG . ASN A 0 85 . -20.780 -5.904 24.203 1.00 69.05 85 A 1 ATOM 680 N ND2 . ASN A 0 85 . -20.221 -6.942 24.778 1.00 69.05 85 A 1 ATOM 681 O OD1 . ASN A 0 85 . -21.629 -5.282 24.811 1.00 69.05 85 A 1 ATOM 682 N N . PRO A 0 86 . -21.088 -2.906 20.228 1.00 67.38 86 A 1 ATOM 683 C CA . PRO A 0 86 . -20.513 -2.290 19.035 1.00 67.38 86 A 1 ATOM 684 C C . PRO A 0 86 . -19.104 -1.726 19.281 1.00 67.38 86 A 1 ATOM 685 C CB . PRO A 0 86 . -21.508 -1.190 18.655 1.00 67.38 86 A 1 ATOM 686 O O . PRO A 0 86 . -18.765 -1.373 20.409 1.00 67.38 86 A 1 ATOM 687 C CG . PRO A 0 86 . -22.167 -0.813 19.983 1.00 67.38 86 A 1 ATOM 688 C CD . PRO A 0 86 . -22.206 -2.126 20.741 1.00 67.38 86 A 1 ATOM 689 N N . CYS A 0 87 . -18.301 -1.560 18.215 1.00 66.42 87 A 1 ATOM 690 C CA . CYS A 0 87 . -16.991 -0.883 18.301 1.00 66.42 87 A 1 ATOM 691 C C . CYS A 0 87 . -17.080 0.526 18.920 1.00 66.42 87 A 1 ATOM 692 C CB . CYS A 0 87 . -16.389 -0.669 16.905 1.00 66.42 87 A 1 ATOM 693 O O . CYS A 0 87 . -16.119 1.005 19.519 1.00 66.42 87 A 1 ATOM 694 S SG . CYS A 0 87 . -16.168 -2.060 15.775 1.00 66.42 87 A 1 ATOM 695 N N . TYR A 0 88 . -18.219 1.201 18.733 1.00 60.62 88 A 1 ATOM 696 C CA . TYR A 0 88 . -18.512 2.511 19.303 1.00 60.62 88 A 1 ATOM 697 C C . TYR A 0 88 . -19.552 2.371 20.404 1.00 60.62 88 A 1 ATOM 698 C CB . TYR A 0 88 . -19.003 3.469 18.211 1.00 60.62 88 A 1 ATOM 699 O O . TYR A 0 88 . -20.724 2.123 20.130 1.00 60.62 88 A 1 ATOM 700 C CG . TYR A 0 88 . -17.928 3.855 17.220 1.00 60.62 88 A 1 ATOM 701 C CD1 . TYR A 0 88 . -16.916 4.752 17.612 1.00 60.62 88 A 1 ATOM 702 C CD2 . TYR A 0 88 . -17.930 3.310 15.922 1.00 60.62 88 A 1 ATOM 703 C CE1 . TYR A 0 88 . -15.900 5.108 16.706 1.00 60.62 88 A 1 ATOM 704 C CE2 . TYR A 0 88 . -16.919 3.669 15.011 1.00 60.62 88 A 1 ATOM 705 O OH . TYR A 0 88 . -14.928 4.910 14.522 1.00 60.62 88 A 1 ATOM 706 C CZ . TYR A 0 88 . -15.903 4.566 15.403 1.00 60.62 88 A 1 ATOM 707 N N . ASN A 0 89 . -19.142 2.585 21.650 1.00 56.01 89 A 1 ATOM 708 C CA . ASN A 0 89 . -20.090 2.719 22.743 1.00 56.01 89 A 1 ATOM 709 C C . ASN A 0 89 . -20.760 4.096 22.623 1.00 56.01 89 A 1 ATOM 710 C CB . ASN A 0 89 . -19.351 2.493 24.083 1.00 56.01 89 A 1 ATOM 711 O O . ASN A 0 89 . -20.111 5.116 22.842 1.00 56.01 89 A 1 ATOM 712 C CG . ASN A 0 89 . -19.970 1.387 24.918 1.00 56.01 89 A 1 ATOM 713 N ND2 . ASN A 0 89 . -19.207 0.771 25.789 1.00 56.01 89 A 1 ATOM 714 O OD1 . ASN A 0 89 . -21.143 1.074 24.822 1.00 56.01 89 A 1 ATOM 715 N N . LEU A 0 90 . -22.055 4.156 22.293 1.00 56.07 90 A 1 ATOM 716 C CA . LEU A 0 90 . -22.799 5.430 22.231 1.00 56.07 90 A 1 ATOM 717 C C . LEU A 0 90 . -22.740 6.206 23.567 1.00 56.07 90 A 1 ATOM 718 C CB . LEU A 0 90 . -24.257 5.145 21.815 1.00 56.07 90 A 1 ATOM 719 O O . LEU A 0 90 . -22.869 7.430 23.592 1.00 56.07 90 A 1 ATOM 720 C CG . LEU A 0 90 . -24.432 4.798 20.322 1.00 56.07 90 A 1 ATOM 721 C CD1 . LEU A 0 90 . -25.816 4.194 20.081 1.00 56.07 90 A 1 ATOM 722 C CD2 . LEU A 0 90 . -24.294 6.035 19.430 1.00 56.07 90 A 1 ATOM 723 N N . ASN A 0 91 . -22.464 5.500 24.667 1.00 56.48 91 A 1 ATOM 724 C CA . ASN A 0 91 . -22.360 6.062 26.009 1.00 56.48 91 A 1 ATOM 725 C C . ASN A 0 91 . -21.052 6.820 26.303 1.00 56.48 91 A 1 ATOM 726 C CB . ASN A 0 91 . -22.616 4.945 27.037 1.00 56.48 91 A 1 ATOM 727 O O . ASN A 0 91 . -20.959 7.405 27.375 1.00 56.48 91 A 1 ATOM 728 C CG . ASN A 0 91 . -24.053 4.452 27.048 1.00 56.48 91 A 1 ATOM 729 N ND2 . ASN A 0 91 . -24.339 3.439 27.830 1.00 56.48 91 A 1 ATOM 730 O OD1 . ASN A 0 91 . -24.935 4.945 26.368 1.00 56.48 91 A 1 ATOM 731 N N . THR A 0 92 . -20.059 6.872 25.404 1.00 47.63 92 A 1 ATOM 732 C CA . THR A 0 92 . -18.867 7.733 25.603 1.00 47.63 92 A 1 ATOM 733 C C . THR A 0 92 . -19.032 9.145 25.035 1.00 47.63 92 A 1 ATOM 734 C CB . THR A 0 92 . -17.549 7.070 25.168 1.00 47.63 92 A 1 ATOM 735 O O . THR A 0 92 . -18.049 9.815 24.740 1.00 47.63 92 A 1 ATOM 736 C CG2 . THR A 0 92 . -17.178 5.924 26.107 1.00 47.63 92 A 1 ATOM 737 O OG1 . THR A 0 92 . -17.643 6.551 23.864 1.00 47.63 92 A 1 ATOM 738 N N . THR A 0 93 . -20.270 9.624 24.896 1.00 41.51 93 A 1 ATOM 739 C CA . THR A 0 93 . -20.548 11.049 24.665 1.00 41.51 93 A 1 ATOM 740 C C . THR A 0 93 . -20.640 11.779 26.012 1.00 41.51 93 A 1 ATOM 741 C CB . THR A 0 93 . -21.803 11.279 23.791 1.00 41.51 93 A 1 ATOM 742 O O . THR A 0 93 . -21.719 12.224 26.397 1.00 41.51 93 A 1 ATOM 743 C CG2 . THR A 0 93 . -21.669 12.580 22.994 1.00 41.51 93 A 1 ATOM 744 O OG1 . THR A 0 93 . -21.993 10.260 22.832 1.00 41.51 93 A 1 ATOM 745 N N . GLN A 0 94 . -19.535 11.853 26.760 1.00 35.27 94 A 1 ATOM 746 C CA . GLN A 0 94 . -19.355 12.773 27.892 1.00 35.27 94 A 1 ATOM 747 C C . GLN A 0 94 . -17.916 13.272 27.935 1.00 35.27 94 A 1 ATOM 748 C CB . GLN A 0 94 . -19.761 12.148 29.240 1.00 35.27 94 A 1 ATOM 749 O O . GLN A 0 94 . -17.004 12.424 27.820 1.00 35.27 94 A 1 ATOM 750 C CG . GLN A 0 94 . -21.285 12.118 29.426 1.00 35.27 94 A 1 ATOM 751 C CD . GLN A 0 94 . -21.716 11.865 30.869 1.00 35.27 94 A 1 ATOM 752 N NE2 . GLN A 0 94 . -22.716 12.567 31.359 1.00 35.27 94 A 1 ATOM 753 O OE1 . GLN A 0 94 . -21.196 11.030 31.591 1.00 35.27 94 A 1 ATOM 754 O OXT . GLN A 0 94 . -17.785 14.508 28.042 1.00 35.27 94 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 70.15 # loop_ _atom_type.symbol C N O S #