Add support author defined amino terminal residue e.g. NHE:Q1 -> NH2:…

…HN1/HN2 (6hnh)
wwPDB · Jul 30, 2024 · 4e4ba53 · 4e4ba53
1 parent 5ae4e7d
commit 4e4ba53
Showing 1 changed file with 4 additions and 1 deletion.
diff --git a/wwpdb/utils/nmr/mr/ParserListenerUtil.py b/wwpdb/utils/nmr/mr/ParserListenerUtil.py
@@ -2234,7 +2234,7 @@ def translateToStdAtomName(atomId, refCompId=None, refAtomIdList=None, ccU=None,
                 return 'HD2'
 
         elif refCompId == 'NH2':
-            if atomId in ('HN*', 'HN%', 'H*', 'H%', 'QH', 'QN') and not unambig:
+            if atomId in ('HN*', 'HN%', 'H*', 'H%', 'QH', 'QN', 'Q1') and not unambig:
                 return 'HN%'
             if atomId in ('H', 'HN'):
                 return 'HN1'
@@ -3218,6 +3218,9 @@ def translateToStdResName(compId, refCompId=None, ccU=None):
         if compId == 'HCY':
             return 'CH' if refCompId == 'C' else 'DNR'
 
+        if compId == 'NHE' and refCompId == 'NH2':
+            return 'NH2'
+
     if compId in ('RADE', 'RA'):
         return 'A'
     if compId in ('RCYT', 'RC'):