I have 2 Zn ions which are defined as HETATM, in my structure. I am using tls and bgroup refinement for the whole structure. It seems like the Zn ions are treated as one group. They always have the same B-value. I would like to refine the B-value of the ZN ions separately, but refine the rest of the structure with bgroup refinement. Is that possible? How would I do this?

Ursula

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Ursula Schulze-Gahmen, Ph.D.
Project Scientist
UC Berkeley, QB3
360 Stanley Hall #3220
Berkeley, CA 94720-3220
(510) 643 9491