In the daily build the Rotamers tool will now allow you to add multiple rotamers to a residue, using alt locs to distinguish them. --Eric Eric Pettersen UCSF Computer Graphics Lab http://www.cgl.ucsf.edu

On Dec 6, 2008, at 9:35 AM, daniel.hilger at lrz.uni-muenchen.de wrote:

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I´m really sorry for my imprecise question. I will concretize it. I know the rotamer tool, but I don´t want to replace only one rotamer into another. I will have them all in the structure and in the according pdb-file. With the rotamer tool, it is only allowed to choose one rotamer out of the rotamer list before clicking "Apply". This is my problem, and I didn´t found an appropriate answer in the manual and help menu.

Hi Daniel, I'm sorry for misunderstanding -

It's true that Apply only puts one copy in the structure, but if you don't Apply and simply keep the Rotamer list dialog and choose all of its lines, that displays all of the rotamers at the same time. Maybe that would allow you to do what you want. The Rotamer list dialog allows calculating clashes and H-bonds, plus selecting the rotamer atoms so you can control their appearance with the Actions menu.

The issue is that the structure can't have multiple indistinguishable atoms (with the same name and residue number). We have talked about allowing multiple rotamers to be applied to the structure by giving them different "alternate location" ID codes, but that has not been implemented yet. Also, some residues may have more rotamers than the number of possible alternate location ID codes. Nevertheless we will make sure it is on one of our requested features lists.

So currently you can't save PDB with multiple rotamers, but you can save/restore the session in the state where all of the rotamers are displayed. I hope this helps, Elaine