Hi Paul, I think it is a bug. I was able to rotation O10 along the C07-N08 bond, but not the O9. Here is what I got: [cid:[email protected]]
Color-by-chain seems normal to me. Zhen From: Paul Emsley <[email protected]> Date: Tuesday, August 30, 2022 at 20:25 To: Gong, Zhen <[email protected]>, [email protected] <[email protected]> Subject: Re: [EXTERNAL] Re: Bug in coot to change torsion angles? On 31/08/2022 01:17, Gong, Zhen wrote: Hi Paul, Thank you very much for your timely reply. There are still some puzzles for me. I would like to change some torsion angles of a ligand in coot but it did not work as what I expected. I was able to play with the torsion angles formed by C06 C07 N08 O10 but not C06 C07 N08 O09 (shown in the figure below). One implies the other, it seems to me. I do not agree. One changes the position of O10, while the other changes O9. What I would like to do is to manually make the O9 and O10 in the same plane with aromatic ring if possible. I was able to rotate O10 along the C07-N08 bond but not 09, which I shall be able to do in coot? If I understand correctly what you are saying then that's a bug. C06-C07-N08-O09 defines a rotatable bond (C07-N08) about which one side of the fragment (the smaller side) is rotated - i.e. you cannot move O10 without moving O09 also. That's how it should work. It seems that you are saying that that is not how it's working for you. By the way, I was able to make O9 and O10 in the same plane with the aromatic ring by adding planar restraint. I would like to know why I could not rotate O9 along the N08-C07 bond if possible. Me too. It does seem very curious. Is there a missing bond restraint - what happens when you display using colour-by-chain? Paul. ######################################################################## To unsubscribe from the COOT list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=COOT&A=1 This message was issued to members of www.jiscmail.ac.uk/COOT, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
