[Chimera-users] Residue selection

Mark Girvin mark.girvin at einstein.yu.edu
Thu Nov 14 07:44:40 PST 2013

I don't know why that doesn't work, but:

select :WAT at O

seems to (if you only have the one water in your pdb file), as does:

select :127.water at O

(which would presumably limit the selection to the one water molecule)

 - Mark
From: chimera-users-bounces at cgl.ucsf.edu [chimera-users-bounces at cgl.ucsf.edu] on behalf of George Tzotzos [gtzotzos at me.com]
Sent: Thursday, November 14, 2013 8:08 AM
To: chimera List
Subject: [Chimera-users] Residue selection

I'm attaching a pdb file of a protein ligand complex with a single conserve water molecule.  The pdb file was constructed with Antechamber Leap. The water molecule is numbered as residue 127. When I try to select using: select :127 nothing happens. Selection works with: select :WAT

The problem is that I need to monitor the distance between :127 at O and a particular atom in the binding site of the protein during an MD trajectory.

My question is if I'm doing something wrong with the residue selection.

Many thanks in advance for your help



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