Re: [ccp4bb]: Water molecule environment

[David Guerra Aragão <daragao@itqb.unl.pt>]

***  For details on how to be removed from this list visit the  ***
***          CCP4 home page http://www.ccp4.ac.uk         ***

On Tue, 2003-04-15 at 14:48, Loic BERTRAND wrote:
> I am working on the refinement of a crystal structure at 2.9-A
> resolution. I have been adding a few water molecules and would like to
> find a utility which could give me a list of the residues which are
> (probably) hydrogen-bonded to each of the water molecules.

I don't know if is this what you are looking for, but try this online
tool:

http://144.16.71.11/wap
 
V. Shanthi,a C. K. Rajesh,a J. Jayalakshmi,a V. G. Vijaya and K. Sekara*
"WAP: water analysis package - a Web-based package to calculate
geometrical parameters between water oxygen and protein atoms". 
J. Appl. Cryst. (2003). 36, 167-168
http://journals.iucr.org/j/issues/2003/01/00/he0306/index.html

otherwise try the CCP4 program CONTACT....

David

-- 
http://david.aragao.name
"The world owes you nothing.
It was here first."
- Mark Twain