pemsley / coot

Software for macromolecular model-building
http://www2.mrc-lmb.cam.ac.uk/personal/pemsley/coot/
GNU General Public License v3.0
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Request - 3-10 helical restraints #86

Open olibclarke opened 1 year ago

olibclarke commented 1 year ago

3-10 helices are 10% of all helices (more in membrane proteins - e.g. the S4 helix of the voltage sensing domain of every Kv/Nav/Cav channel is 3-10), and at medium resolution can be difficult to model.

Inbuilt restraints for them would be very helpful. Alternatively, some kind of adaptive helical restraint that could accommodate alpha helices, 3-10 helices and pi bulges would be even better

pemsley commented 1 year ago

For the moment, you can add your own restraints, either directly in a Python script or via a file with the ProSMART restraints format. coot.add_extra_bond_restraint_py() coot.add_refmac_extra_restraints()

olibclarke commented 1 year ago

Yes, this is an option - I have done it this way in the past.