[ccp4bb]: FMN and NAD - beware of atom type OS

[Jack Tanner <tannerjj@missouri.edu>]

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You should be able to use the xplor files topology.fmn and param.fmn in
cns.  I have successfully used the xplor topology and parameter files for
NAD in cns.

But, note there are oxygen atoms in both FMN and NAD that have atom type OS:

  ATOM O5'  TYPE=OS      CHARGE=-0.2   END

CNS will assign the scattering factors for osmium to this atom.  I worked
around it by changing the atom type in the topology and parameter files to
to OSS.  Then CNS recognized it as an oxygen atom.

Jack



>---------- Forwarded message ----------
>Date: Wed, 19 Apr 2000 18:59:00 -0500
>From: Phoebe Rice <price@midway.uchicago.edu>
>To: ccp4bb@dl.ac.uk
>Subject: [ccp4bb]: FMN
>
>***  For details on how to be removed from this list visit the  ***
>***    CCP4 home page http://www.dl.ac.uk/CCP/CCP4/main.html    ***
>
>A friend of mine has recently solved an FMN-containing protein.  Before he
>completely re-invents the wheel, does anyone out there have nice CNS
>parameter & topology files for FMN?
>	thanks!
>
>------------------------------------------------------
>Phoebe Rice
>University of Chicago
>Dept of Biochem & Molec Biol
>price@midway.uchicago.edu
>http://molbio.uchicago.edu/Faculty/Phoebe_Rice.html

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Dr. John J. Tanner
Department of Chemistry
University of Missouri - Columbia
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