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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