Specifying specific residue pair interactions

HADDOCK
1

Hello,

I wish to perform HADDOCK docking where I have data of specific residue pairs directly interacting. Is there a way to specify this? I assume it is via the unambiguous restraints parameter, but I can’t seem to find documentation on the TBL data format.

Thanks in advance!

2

The format for the restraints file follows CNS/Xplor syntax.

See for example:

And also Box 4 of our Nature Protocol paper:

https://www.nature.com/articles/nprot.2010.32