Generate unambiguous true-interface restraints from a PDB file

This is a more strict version of the true-interface restraints that assigns specific pairs to each residue in the interface.

For each atom in each of the chains, the algorithm defines the pairs based on atomic interactions between any atom of a given residue in the interface and any other atom in an interacting chain. The restraints are later defined considering the CA-CA distances of such pairs; thus allowing for side-chain flexibility.

Usage

To run the unambig-ti subcommand, you just need to provide the path to the PDB file and the cutoff distance. For example:

haddock-restraints unambig-ti path/to/complex.pdb 5.0 > unambig.tbl