| 169 | } |
| 170 | |
| 171 | def parse_cif_atom_line(line,fielddict): |
| 172 | # for parsing AF3 and Boltz1/2 mmCIF files |
| 173 | # ligands do not have residue numbers but modified residues do. Return "None" for ligand. |
| 174 | # AF3 mmcif lines |
| 175 | # 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 |
| 176 | #ATOM 1294 N N . ARG A 1 159 ? 5.141 -14.096 10.526 1.00 95.62 159 A 1 |
| 177 | #ATOM 1295 C CA . ARG A 1 159 ? 4.186 -13.376 11.366 1.00 96.27 159 A 1 |
| 178 | #ATOM 1296 C C . ARG A 1 159 ? 2.976 -14.235 11.697 1.00 96.42 159 A 1 |
| 179 | #ATOM 1297 O O . ARG A 1 159 ? 2.654 -15.174 10.969 1.00 95.46 159 A 1 |
| 180 | # ... |
| 181 | #HETATM 1305 N N . TPO A 1 160 ? 2.328 -13.853 12.742 1.00 96.42 160 A 1 |
| 182 | #HETATM 1306 C CA . TPO A 1 160 ? 1.081 -14.560 13.218 1.00 96.78 160 A 1 |
| 183 | #HETATM 1307 C C . TPO A 1 160 ? -2.115 -11.668 12.263 1.00 96.19 160 A 1 |
| 184 | #HETATM 1308 O O . TPO A 1 160 ? -1.790 -11.556 11.113 1.00 95.75 160 A 1 |
| 185 | # ... |
| 186 | #HETATM 2608 P PG . ATP C 3 . ? -6.858 4.182 10.275 1.00 84.94 1 C 1 |
| 187 | #HETATM 2609 O O1G . ATP C 3 . ? -6.178 5.238 11.074 1.00 75.56 1 C 1 |
| 188 | #HETATM 2610 O O2G . ATP C 3 . ? -5.889 3.166 9.748 1.00 75.15 1 C 1 |
| 189 | # ... |
| 190 | #HETATM 2639 MG MG . MG D 4 . ? -7.262 2.709 4.825 1.00 91.47 1 D 1 |
| 191 | #HETATM 2640 MG MG . MG E 5 . ? -4.994 2.251 8.755 1.00 85.96 1 E 1 |
| 192 | |
| 193 | |
| 194 | # Boltz1 mmcif files (in non-standard order)) |
| 195 | #_atom_site.group_PDB |
| 196 | #_atom_site.id |
| 197 | #_atom_site.type_symbol |
| 198 | #_atom_site.label_atom_id |
| 199 | #_atom_site.label_alt_id |
| 200 | #_atom_site.label_comp_id |
| 201 | #_atom_site.label_seq_id |
| 202 | #_atom_site.auth_seq_id |
| 203 | #_atom_site.pdbx_PDB_ins_code |
| 204 | #_atom_site.label_asym_id |
| 205 | #_atom_site.Cartn_x |
| 206 | #_atom_site.Cartn_y |
| 207 | #_atom_site.Cartn_z |
| 208 | #_atom_site.occupancy |
| 209 | #_atom_site.label_entity_id |
| 210 | #_atom_site.auth_asym_id |
| 211 | #_atom_site.auth_comp_id |
| 212 | #_atom_site.B_iso_or_equiv |
| 213 | #_atom_site.pdbx_PDB_model_num |
| 214 | # 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 |
| 215 | #ATOM 2652 N N . ASN 43 43 ? B 10.83538 6.06359 18.45139 1 2 B ASN 1 1 |
| 216 | #ATOM 2653 C CA . ASN 43 43 ? B 10.76295 5.07366 19.53232 1 2 B ASN 1 1 |
| 217 | #ATOM 2654 C C . ASN 43 43 ? B 11.21770 5.64437 20.88774 1 2 B ASN 1 1 |
| 218 | #ATOM 2655 O O . ASN 43 43 ? B 12.06730 6.51688 20.91168 1 2 B ASN 1 1 |
| 219 | #ATOM 2656 C CB . ASN 43 43 ? B 11.60137 3.84778 19.19481 1 2 B ASN 1 1 |
| 220 | #ATOM 2657 C CG . ASN 43 43 ? B 10.96208 3.03997 18.07013 1 2 B ASN 1 1 |
| 221 | #ATOM 2658 O OD1 . ASN 43 43 ? B 9.79094 3.17033 17.81165 1 2 B ASN 1 1 |
| 222 | #ATOM 2659 N ND2 . ASN 43 43 ? B 11.77101 2.23791 17.39764 1 2 B ASN 1 1 |
| 223 | #HETATM 2660 P PG . ATP . 1 ? C -8.79525 6.04621 -4.99212 1 3 C ATP 1 1 |
| 224 | #HETATM 2661 O O1G . ATP . 1 ? C -10.01901 6.83468 -5.24825 1 3 C ATP 1 1 |
| 225 | #HETATM 2662 O O2G . ATP . 1 ? C -9.03047 4.56941 -4.85246 1 3 C ATP 1 1 |
| 226 | #HETATM 2663 O O3G . ATP . 1 ? C -7.97335 6.60305 -3.86656 1 3 C ATP 1 1 |
| 227 | #HETATM 2664 P PB . ATP . 1 ? C -6.63618 7.04315 -6.56073 1 3 C ATP 1 1 |
| 228 | #HETATM 2665 O O1B . ATP . 1 ? C -7.04640 8.36577 -7.14326 1 3 C ATP 1 1 |