Don't send truncated HIS residues to Antechamber [#8902]

RBVI · Nov 30, 2023 · f4b1f53 · f4b1f53
1 parent c51306f
commit f4b1f53
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diff --git a/src/bundles/add_charge/bundle_info.xml b/src/bundles/add_charge/bundle_info.xml
@@ -1,4 +1,4 @@
-<BundleInfo name="ChimeraX-AddCharge" version="1.5.12" package="chimerax.add_charge"
+<BundleInfo name="ChimeraX-AddCharge" version="1.5.13" package="chimerax.add_charge"
   	    minSessionVersion="1" maxSessionVersion="1">
 
   <!-- Additional information about bundle source -->

diff --git a/src/bundles/add_charge/src/amber_name.defattr b/src/bundles/add_charge/src/amber_name.defattr
@@ -149,6 +149,8 @@ recipient: residues
 	::amber_name="HIE"@hd1	HIP
 	::amber_name="HIE"@dd1	HIP
 	::amber_name="HIE"@td1	HIP
+# truncated histidines won't get an assignment from the above, try to assign as HID
+	:HIS & ~::amber_name & ::polymer_type=1	HID
 
 # di-sulfide CYS