DDG filter computes binding score for the complex
(threshold=0 only allows complexes with negative binding score)
(repeats=3 calculates binding score three times and returns average)
(repack=1 repack complex in both bound and unbound states to calculate binding score)
SASA filter computes interface solvent-accessible surface area
(threshold=800 only allows complexes with greater than 800 Å^2
as per Janin et al., Quarterly Reviews of Biophysics, 2008)
Reads command line options
< FastRelax name=fastrlx scorefxn=score12 repeats=8 task_operations=cmdline, RestrictToRepacking >
< MoveMap>
< Chain number=1 chi=1 bb=1 /> Turns on all degrees of freedom for chain A
< Chain number=2 chi=1 bb=1 /> Turns on all degrees of freedom for chain B
< Jump number=1 setting=1/> Turns on minimization between chain A and B
< /MoveMap>
Runs protein interface design
< Jump number=1 setting=1/>
< Span begin=1 end=117 chi=1 bb=1/> This line turns the side-chain (chi) and backbone (bb) freedoms back on
< Span begin=119 end=143 chi=1 bb=1/> If PDB had to be renumbered include this separately
< Span begin=146 end=151 chi=1 bb=1/> If PDB had to be renumbered include this separately
< Span begin=153 end=155 chi=1 bb=1/>
< Span begin=157 end=205 chi=1 bb=1/>
< Span begin=207 end=209 chi=1 bb=1/>
< Span begin=211 end=302 chi=1 bb=1/>
< Span begin=305 end=306 chi=1 bb=1/>
< Span begin=309 end=310 chi=1 bb=1/>
< Span begin=313 end=314 chi=1 bb=1/>
< Span begin=316 end=347 chi=1 bb=1/>
< Span begin=349 end=352 chi=1 bb=1/>
< Span begin=355 end=356 chi=1 bb=1/>
< Span begin=358 end=358 chi=1 bb=1/>
< Span begin=360 end=379 chi=1 bb=1/>
< Span begin=381 end=381 chi=1 bb=1/>
< Span begin=383 end=408 chi=1 bb=1/>
< Span begin=414 end=414 chi=1 bb=1/>
< Span begin=422 end=422 chi=1 bb=1/>
< Span begin=425 end=427 chi=1 bb=1/>
< Span begin=429 end=519 chi=1 bb=1/>
Runs full atom side-chain and backbone minimization
Runs movers and filters in this order