Sidechain Hinge Controls

Case number:845813-2005626
Topic:Game: Tools
Opened by:DoctorSockrates
Opened on:Saturday, August 25, 2018 - 07:26
Last modified:Saturday, August 25, 2018 - 18:47

When rotamer shuffling sidechains on Puzzle 1564 I came across the realization that I really wanted to rotate specific sidechain bonds through their rotamers rather than just shuffling through them all with the arrow keys which would make the game lag.

What I'd propose is having it shuffle through all rotamers when the mouse is hovered over the backbone, but have the arrow keys shuffle through rotamers of the specific bond (if not ring-locked) when moused over. Another idea I had was doing something similar to the little arrows that pop up when using Tweak, except on sidechains. A player could click on a hinge, switch rotamers with a few clicks, and get a sidechain in the rotamer position they want with less fuss.

(Sat, 08/25/2018 - 07:26  |  1 comment)

jeff101's picture
User offline. Last seen 11 hours 25 min ago. Offline
Joined: 04/20/2012
Groups: Go Science

I think S0ckrates means that right now, for the lysine-tyrosine
strand shown below, rotamer shuffling varies all of chi1-4 on
lysine and all of chi1-2 on tyrosine. It would be nice if there
were some way to select which of these angles to vary.

Some ideas:

(1) Clicking on backbone atoms like N Calpha C or O
on lysine would vary chi1-4 and on tyrosine would vary chi1-2.

(2) On lysine, clicking on atoms Cdelta to Nzeta would vary
just chi4, clicking on Cgamma would vary just chi3-4, and
clicking on Cbeta would vary just chi2-4. Meanwhile, on
tyrosine, clicking on Cbeta to Oeta would vary just chi2.

(3) If you could select specific parts of sidechains, you
could vary just the chi angles for bonds that have both
endpoint atoms selected. For example, on lysine, selecting
Calpha & Cbeta would vary chi1, selecting Cbeta & Cgamma
would vary chi2, selecting Cgamma & Cdelta would vary chi3,
and selecting Cdelta & Cepsilon would vary chi4. Meanwhile,
on tyrosine, selecting Calpha & Cbeta would vary chi1, and
selecting Cbeta & Cgamma would vary chi2.

The image below is from


Developed by: UW Center for Game Science, UW Institute for Protein Design, Northeastern University, Vanderbilt University Meiler Lab, UC Davis
Supported by: DARPA, NSF, NIH, HHMI, Amazon, Microsoft, Adobe, Boehringer Ingelheim, RosettaCommons