Hi Martyn,
excellent - this worked!
Many thanks!
Cheers,
Dirk.
Am 30.08.13 16:04, schrieb Martyn Winn:
IIRC the CCP4 library (i.e. mmdb) can handle 2-character chain names. There may
be something specific in pdbset which interferes. You can try pdbcur as an
alternative. Something like:
pdbcur xyzin toxd_AA.pdb xyzout toxd_out.pdb <<eof
translate * frac 0 0.2 0
end
eof
I just tried it on a little example, and it works for me.
Cheers
Martyn
-----Original Message-----
From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of
Dirk Kostrewa
Sent: 30 August 2013 14:41
To: ccp4bb
Subject: [ccp4bb] Fractional coordinate shift with two-character chain
names?
Dear CCP4ers,
I want to apply a fractional coordinate shift along a polar b-axis with
coordinates that have non-standard two-character chain names, such as
"AA", "AB", and so forth. Unfortunately, neither the old USF moleman2
nor the actual CCP4 pdbset can handle these chain names. To my
knowledge, only COOT and PHENIX can cope with them.
Before I start writing my own little jiffy, is there a quick way to use
COOT or PHENIX to apply a fractional coordinate shift, or could you
tell me, which other program I can use in this special case?
Best regards,
Dirk.
--
*******************************************************
Dirk Kostrewa
Gene Center Munich
Department of Biochemistry
Ludwig-Maximilians-Universität München
Feodor-Lynen-Str. 25
D-81377 Munich
Germany
Phone: +49-89-2180-76845
Fax: +49-89-2180-76999
E-mail: kostr...@genzentrum.lmu.de
WWW: www.genzentrum.lmu.de
*******************************************************
--
*******************************************************
Dirk Kostrewa
Gene Center Munich
Department of Biochemistry
Ludwig-Maximilians-Universität München
Feodor-Lynen-Str. 25
D-81377 Munich
Germany
Phone: +49-89-2180-76845
Fax: +49-89-2180-76999
E-mail: kostr...@genzentrum.lmu.de
WWW: www.genzentrum.lmu.de
*******************************************************
