Have a look at sortwater.
http://www.ccp4.ac.uk/html/sortwater.html
If you want to use it for non-water ions
in addition to waters, you would need to run
it a second time for each of the atom types
using the water keyword to define the residue
type and atom name. Also, it won't work for
multi-atom ions, but could work for Na, Cl, K,
Mg, Ca etc
Regards,
Mitch
-----Original Message-----
From: CCP4 bulletin board [mailto:[log in to unmask]] On Behalf Of Talon Romain
Sent: Friday, February 15, 2013 8:30 AM
To: [log in to unmask]
Subject: [ccp4bb] HETATM automated chain assignment
Hello to the CCP4 bulletin board community,
I would like to know if I could find a tool to automatically assign
HETATM atom (or even, water molecules) to the nearest protein chain ?
In my case, I have 4 protein chains in the asymmetric unit : A, B, C and
D. I would like to assign each ions and each ligands (which are
numerous) with the chain letter of the nearest residue that coordinate
them.
Usually, I rename everything by hand but as the in-house program of the
PDBe AutoDep deposition tool automatically do that...
I beg your pardon if this question has just been posted here. I didn't
find any tool either in the CCP4 Suite or in the "Extensions" and
"Calculate" menus of the Coot program (v0.7).
Best regards.
Romain Talon
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