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5.36 Building Links and Loops

Coot can make an attempt to build missing linking regions or loops 1. This is an area of Coot that needs to be improved, currently O does it much better. We will have several different loop tools here 2. For now there is Calculate -> Fit Gap or the scripting function:

(fit-gap imol chain-id start-resno stop-resno)

and

(fit-gap imol chain-id start-resno stop-resno sequence)

the second form will also mutate and try to rotamer fit the provided sequence.

Example usage: let's say for molecule number 0 in chain "A" we have residues up to 56 and then a gap after which we have residues 62 and beyond:

(fit-gap 0 "A" 57 61 "TYPWS")


Footnotes

[1] the current single function doesn't always perform very well in tests

[2] I suspect that there is not one tool that fits for all.