Docking Local Refine Not Moving Input

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    • #2757
      Anonymous

        Hi,

        I’m trying to generate small perturbations of a protein-protein complex, and so I’ve tred to use the docking local refine mover.  I tested out the mover on a simple test system (an antibody-antigen complex) but when I look at my output structures, I see no difference relative to my input structure.  Am I using the correct mover? (again, I only want small perturbations).  Am I not seeing differences because my input structure is already at an energy minimum?  I see no difference, even in sidechains – I would have expected to at least see some sidechains repacked relative to input.

        The xml I’m using is:

        <ROSETTASCRIPTS>

            <SCOREFXNS>

                <ScoreFunction name=”t14″ weights=”talaris2014″/>

            </SCOREFXNS>

            <RESIDUE_SELECTORS>

            </RESIDUE_SELECTORS>

            <TASKOPERATIONS>

                <InitializeFromCommandline name=”cmdTask”/>

                <RestrictToRepacking name=”repackOnly”/>

            </TASKOPERATIONS>

            <FILTERS>

            </FILTERS>

            <MOVERS>

                <PackRotamersMover name=”repack” scorefxn=”t14″ task_operations=”cmdTask,repackOnly”/>

              <DockingProtocol name=”docker” docking_local_refine=”1″ partners=”LH_A”/>

            </MOVERS>

            <APPLY_TO_POSE>

            </APPLY_TO_POSE>

            <PROTOCOLS>

                <Add mover=”docker”/>

            </PROTOCOLS>

        </ROSETTASCRIPTS>

         

        I’m calling the script using:

        ~/rosetta/bin/rosetta_scripts.linuxgccrelease -s 1vfb_start.pdb -ex1 -ex2 -parser:protocol dock.xml -nstruct 5

        My input pdb is attached.  It is an X-ray structure that I have processed using rosetta (constrained relax).

        Thanks in advance.

      • #13891
        Anonymous

          Just wanted to follow up to see if anyone has a suggestion for a good way to make small perturbations to a protein-protein complex, starting from the native structure.  I’ve been using docking_local_refine (see above), but that doesn’t seem to work.

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