Hi Dirk, I wrote cealign from the method presented in the first cealign paper. They might have made changes since then.
Cheers, -- Jason On Tue, May 15, 2012 at 1:14 PM, <dirk.rein...@boehringer-ingelheim.com> wrote: > Dear all, > > I was playing with cealign in PyMOL and noticed the following discrepancy: > > Results using cealign from PyMOL: > > --- < snip > --- > > … > > PyMOL>load 1fsz.pdb > > … > > PyMOL>load 1tub.pdb > > … > > PyMOL>cealign (1fsz and chain A), (1tub and chain A) > > RMSD 4.423531 over 272 residues > > --- < snip > --- > > vs. results using jCE from the RCSB webpage (rmsd 3.22 over 305 residues): > > http://www.rcsb.org/pdb/workbench/showPrecalcAlignment.do?action=pw_ce&name1=1FSZ.A&name2=1TUB.A > > Am I doing something wrong? Am I missing something? If this is not the case, > why are the results substantially different? > > Thanks for any help, > > Dirk > > --- > > Dr. Dirk Reinert > > Boehringer Ingelheim Pharma GmbH & Co. KG > > Dept. Lead Identific. and Optim. Sup. Ge > > Tel.: +49 (7351) 54-97892 > > Fax: +49 (7351) 83-97892 > > mailto:dirk.rein...@boehringer-ingelheim.com > > Boehringer Ingelheim Pharma GmbH & Co. KG, Sitz: Ingelheim am Rhein; > Registergericht Mainz: HR A 22206; Komplementär Boehringer Ingelheim > Deutschland GmbH; Geschäftsführung: Dr. Engelbert Günster (Vorsitzender), > Ursula Fuggis-Hahn, Ralf Gorniak, Michael Klein, Dr. Martin Wanning; > Vorsitzender des Aufsichtsrates: Prof. Dr. Dr. Andreas Barner; Sitz: > Ingelheim am Rhein; Registergericht Mainz: HR B 23260 > > Diese E-Mail ist vertraulich zu behandeln. Sie kann besonderem rechtlichen > Schutz unterliegen. Wenn Sie nicht der richtige Adressat sind, senden Sie > bitte diese E-Mail an den Absender zurück, löschen die eingegangene E-Mail > und geben den Inhalt der E-Mail nicht weiter. Jegliche unbefugte > Bearbeitung, Nutzung, Vervielfältigung oder Verbreitung ist verboten. / This > e-mail is confidential and may also be legally privileged. If you are not > the intended recipient please reply to sender, delete the e-mail and do not > disclose its contents to any person. Any unauthorized review, use, > disclosure, copying or distribution is strictly prohibited. > > > ------------------------------------------------------------------------------ > Live Security Virtual Conference > Exclusive live event will cover all the ways today's security and > threat landscape has changed and how IT managers can respond. Discussions > will include endpoint security, mobile security and the latest in malware > threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ > _______________________________________________ > PyMOL-users mailing list (PyMOL-users@lists.sourceforge.net) > Info Page: https://lists.sourceforge.net/lists/listinfo/pymol-users > Archives: http://www.mail-archive.com/pymol-users@lists.sourceforge.net -- Jason Vertrees, PhD PyMOL Product Manager Schrödinger, LLC (e) jason.vertr...@schrodinger.com (o) +1 (603) 374-7120 ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ PyMOL-users mailing list (PyMOL-users@lists.sourceforge.net) Info Page: https://lists.sourceforge.net/lists/listinfo/pymol-users Archives: http://www.mail-archive.com/pymol-users@lists.sourceforge.net
