-----BEGIN PGP SIGNED MESSAGE-----
Hash: SHA1
Hello Geoff--
>
> I have a buried histidine which has NOEs to HD1. I was trying to hack the
> refine.py script to add the following (below). This seems to be the correct
> top file but I can't find a param file with HISU (using just grep). Could
> someone please point me toward it?
>
>
> # protontate HIS 53
> protocol.initTopology("toph19.his")
> #protocol.initParams("???????")
> xplor.command(r"""
>
> patch HISU
> reference=nil=( resid 53 )
> end
> """)
An easy way to do this is to generate a PSF using seq2psf
and include the -protonateHIS flag. Alternately, within a script you can
use
psfGen.seqToPSF("file.seq",deprotonateHIS=False)
best regards--
Charles
-----BEGIN PGP SIGNATURE-----
Version: GnuPG v1.4.6 (GNU/Linux)
Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/>
iD8DBQFGuzUwPK2zrJwS/lYRAnOEAJ0TyjvTTr8tdMmAaqDLDUJFLO0clgCfUHXD
VWEgKnkxEZ1X3j6XUfHH+p0=
=TgC4
-----END PGP SIGNATURE-----
