Reconciled fix for 5xv8, D_1300043061, and 2kxc

wwPDB · Jul 9, 2024 · f60070e · f60070e
1 parent 6df0fe6
commit f60070e
Showing 1 changed file with 10 additions and 4 deletions.
diff --git a/wwpdb/utils/nmr/NEFTranslator/NEFTranslator.py b/wwpdb/utils/nmr/NEFTranslator/NEFTranslator.py
@@ -1984,14 +1984,17 @@ def fill_ligand(idx, np):
                                 ps = next(ps for ps in cif_ps if ps['auth_chain_id'] == ref_chain_id)
                                 for ref_seq_id, mid_code, test_seq_id in zip(sa['ref_seq_id'], sa['mid_code'], sa['test_seq_id']):
                                     if mid_code == '|' and test_seq_id is not None:
+                                        rev_seq_key = (test_chain_id, test_seq_id)
+                                        if rev_seq_key in rev_seq:
+                                            continue
                                         try:
-                                            rev_seq[(test_chain_id, test_seq_id)] =\
+                                            rev_seq[rev_seq_key] =\
                                                 (ps['auth_chain_id'],
                                                  next(auth_seq_id for auth_seq_id, _seq_id
                                                       in zip(ps['auth_seq_id'], ps['seq_id'])
                                                       if _seq_id == ref_seq_id and isinstance(auth_seq_id, int)))
                                         except StopIteration:
-                                            rev_seq[(test_chain_id, test_seq_id)] = (ps['auth_chain_id'], ref_seq_id)
+                                            rev_seq[rev_seq_key] = (ps['auth_chain_id'], ref_seq_id)
                                 break
                             if test_chain_id is not None:
                                 chain_id_col = loop.tags.index('Entity_assembly_ID')
@@ -2048,14 +2051,17 @@ def fill_ligand(idx, np):
                                         ps = next(ps for ps in cif_ps if ps['auth_chain_id'] == ref_chain_id)
                                         for ref_seq_id, mid_code, test_seq_id in zip(sa['ref_seq_id'], sa['mid_code'], sa['test_seq_id']):
                                             if mid_code == '|' and test_seq_id is not None:
+                                                rev_seq_key = (test_chain_id, test_seq_id)
+                                                if rev_seq_key in rev_seq:
+                                                    continue
                                                 try:
-                                                    rev_seq[(test_chain_id, test_seq_id)] =\
+                                                    rev_seq[rev_seq_key] =\
                                                         (ps['auth_chain_id'],
                                                          next(auth_seq_id for auth_seq_id, _seq_id
                                                               in zip(ps['auth_seq_id'], ps['seq_id'])
                                                               if _seq_id == ref_seq_id and isinstance(auth_seq_id, int)))
                                                 except StopIteration:
-                                                    rev_seq[(test_chain_id, test_seq_id)] = (ps['auth_chain_id'], ref_seq_id)
+                                                    rev_seq[rev_seq_key] = (ps['auth_chain_id'], ref_seq_id)
                                         break
                                     if test_chain_id is not None:
                                         chain_id_col = loop.tags.index('Entity_assembly_ID')