Here we add two delta G filters to calculate the delta G of binding before and after mutations are made.
We specify a jump number of 3 because want to calculate the delta G of binding the ligand, which is chain D
in the given PDB file.
Here we add a task operation used to specify that we want only to repack residues without design
Here we specify the location of the resfile to use for design.
Here is a mover to relax the crystal structure
Here we pack the rotamers without any design
Here we pack the rotamers with design. We specify to read the resfile containing the mutation we want to design
Here we include the movers and filters in the order we want them to run