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:[EMAIL PROTECTED] On Behalf Of Raji Edayathumangalam Sent: Friday, January 19, 2007 11:17 AM To: [EMAIL PROTECTED] 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
pick_common_waters.pl
Description: pick_common_waters.pl
