From: John Eargle (eargle_at_uiuc.edu)
Date: Tue Feb 14 2006 - 17:05:33 CST
Never mind. I went back through my histidine protonation
process, and WHAT IF is the culprit in the ring-flipping. The
mutate command in psfgen seems to work just fine.
---- Original message ----
>Date: Tue, 14 Feb 2006 14:48:05 -0600
>From: John Eargle <eargle_at_uiuc.edu>
>Subject: namd-l: HIS to HSD, HSE, and HSP
>Using psfgen, is there an easy way to set specific HIS
>residues to HSD, HSE, or HSP? There's a message about this in
>the namd-l logs (Dec 2003), and the suggestion is to use the
>mutate command. I checked that out, but since the sidechain
>is replaced sometimes the ring gets flipped.
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