id	summary	reporter	owner	description	type	status	priority	milestone	component	version	resolution	keywords	cc	blockedby	blocking	notify_on_close	platform	project
3043	Save a residue as mmCIF template	Tristan Croll	Greg Couch	"Would be great to have the ability to save a given residue as a mmCIF template for future use, since some of the official templates on the CCD really aren't all that good. Many have weird/non-physiological protonation states, and for others the ""ideal"" geometry is not particularly ideal. I'll attach a copy of phosphatidylcholine (PC1) as an example - perhaps you might see this conformation in a vacuum, but it's like nothing you'll ever see in any physiological environment. The experimental coordinates for many of these aren't much help, since they're often missing atoms. For at least a subset of the most commonly used ligands, I'd like to be able to fix the protonation and/or energy-minimise into a real-world map and then save as a template to bundle in with ISOLDE."	enhancement	assigned	major		Structure Editing								all	ChimeraX