Thanks a bunch.
Raji
Kumar, Abhinav wrote:
> Raji,
>
> Here is a perl script to do it.
>
> The cut-off distance to flag two waters identical is set to 0.3. You can change it as you wish.
>
> Also, water residues are named HOH.
>
> Thanks
> Abhinav
>
>
>
>
> -----Original Message-----
> From: CCP4 bulletin board [mailto:[log in to unmask]] On Behalf Of Raji Edayathumangalam
> Sent: Friday, January 19, 2007 11:17 AM
> To: [log in to unmask]
> Subject: Writing out common waters from multiple files
>
> Hi Everyone,
>
> I think there might be a very simple way to do this but I don't know the
> easy way out.
>
> I have superimposed one structure on top of another. Now, I am
> interested in only displaying the water molecules that are identical
> between the two structures. MolA has ~3000 waters and molB has ~900
> waters. There are ~330 water molecules identical between the two structures.
>
> I don't want to manually sit and delete 100s of lines or do something
> cumbersome like that, if I can be avoid it.
>
> The water numbering is different between the two PDB files. Is there any
> easy way to write out the common waters?
>
> Thanks for your suggestion.
> Raji
>
>
>
>
--
Raji Edayathumangalam
Postdoctoral Fellow
The Rockefeller University
Box 224. 1230 York Avenue
New York, NY 10021
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