[Chimera-users] castp .poc file is not opened in restored session (plain text version)

[Eric Pettersen]

On Jul 24, 2011, at 3:54 PM, Boaz Shaanan wrote:

> Hi Eric,
>
> Indeed with the daily built of 1.6 the castp file opens up too when  
> restoring the session. However, I noted a strange feature in that a  
> hole from castp is split between two monomers. I used the bug report  
> mechanism  to report this and attached the session file (bug #9775).  
> I'd appreciate your input on the issue.

Hi Boaz,
	The most reliable way to match the pocket atoms listed in the .poc  
file to the PDB is by serial number (due to the vagaries of how CASTp  
formats the .poc file).  Your input PDB (and therefore output PDB) has  
duplicate serial numbers for corresponding atoms in the two chains.   
If you open your input PDB in Chimera and write out a new PDB, the new  
one will have unique serial numbers.  You can use that with the CASTp  
server and get results that Chimera can handle.  Sorry for the hassle.

--Eric


                         Eric Pettersen
                         UCSF Computer Graphics Lab
                         http://www.cgl.ucsf.edu


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