[phenixbb] HETATM automated chain assignment

Talon Romain talon.rom at gmail.com
Fri Feb 15 08:29:29 PST 2013

Hello to the Phenix 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 
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 Phenix Suite or in the "Extensions" and 
"Calculate" menus of the Coot program (v0.7).

Best regards.

Romain Talon

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