FunclibLocal/mutate.xml at master · guyujun/FunclibLocal · GitHub

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<ROSETTASCRIPTS>

  <SCOREFXNS>
    <ScoreFunction name="scorefxn_full" weights="ref2015">
      <Reweight scoretype="coordinate_constraint" weight="0.1"/>
    </ScoreFunction>

    <ScoreFunction name="soft_rep_full" weights="soft_rep">
      <Reweight scoretype="coordinate_constraint" weight="0.1"/>
      <Reweight scoretype="res_type_constraint" weight="0.1"/>
    </ScoreFunction>
  </SCOREFXNS>

  <RESIDUE_SELECTORS>
    <Index name="ress_fix" resnums="%%res_to_fix%%"/>
  </RESIDUE_SELECTORS>

  <TASKOPERATIONS>
    <RestrictToRepacking name="rtr"/>
    <OperateOnResidueSubset name="fix_not_neighbor">
      <Not>
        <Neighborhood distance="8">
          <Index resnums="%%all_ress%%"/>
        </Neighborhood>
      </Not>
      <PreventRepackingRLT/>
    </OperateOnResidueSubset>

    <InitializeFromCommandline name="init"/>

    <IncludeCurrent name="include_curr"/>

    <OperateOnResidueSubset name="fix_res" selector="ress_fix">
      <PreventRepackingRLT/>
    </OperateOnResidueSubset>

    <OperateOnResidueSubset name="not_to_cst_sc">
      <Not selector="ress_fix"/>
      <PreventRepackingRLT/>
    </OperateOnResidueSubset>
  </TASKOPERATIONS>

  <MOVERS>
    <MutateResidue name="mutres0" new_res="%%new_res0%%" target="%%target0%%" preserve_atom_coords="true"/>
    <MutateResidue name="mutres1" new_res="%%new_res1%%" target="%%target1%%" preserve_atom_coords="true"/>
    <MutateResidue name="mutres2" new_res="%%new_res2%%" target="%%target2%%" preserve_atom_coords="true"/>
    <MutateResidue name="mutres3" new_res="%%new_res3%%" target="%%target3%%" preserve_atom_coords="true"/>
    <MutateResidue name="mutres4" new_res="%%new_res4%%" target="%%target4%%" preserve_atom_coords="true"/>
    <MutateResidue name="mutres5" new_res="%%new_res5%%" target="%%target5%%" preserve_atom_coords="true"/>
    <MutateResidue name="mutres6" new_res="%%new_res6%%" target="%%target6%%" preserve_atom_coords="true"/>
    <MutateResidue name="mutres7" new_res="%%new_res7%%" target="%%target7%%" preserve_atom_coords="true"/>
    <ConstraintSetMover name="add_CA_cst" cst_file="%%cst_full_path%%"/>
    <AtomCoordinateCstMover name="fix_res_sc_cst" coord_dev="0.5" bounded="false" sidechain="true" task_operations="not_to_cst_sc"/>
    <PackRotamersMover name="prm" task_operations="init,include_curr,rtr,fix_not_neighbor,fix_res" scorefxn="scorefxn_full"/>
    <RotamerTrialsMinMover name="rtmin" task_operations="init,include_curr,rtr,fix_not_neighbor,fix_res" scorefxn="scorefxn_full"/>
    <MinMover name="min" bb="1" chi="1" jump="0" scorefxn="scorefxn_full"/>
    <PackRotamersMover name="soft_repack" scorefxn="soft_rep_full" task_operations="init,include_curr,rtr,fix_not_neighbor,fix_res"/>
  </MOVERS>

  <PROTOCOLS>
    <Add mover="add_CA_cst"/>
    <Add mover="fix_res_sc_cst"/>
    <Add mover="mutres0"/>
    <Add mover="mutres1"/>
    <Add mover="mutres2"/>
    <Add mover="mutres3"/>
    <Add mover="mutres4"/>
    <Add mover="mutres5"/>
    <Add mover="mutres6"/>
    <Add mover="mutres7"/>
    <Add mover="soft_repack"/>
    <Add mover="min"/>
    <Add mover="prm"/>
    <Add mover="min"/>
  </PROTOCOLS>

  <OUTPUT scorefxn="scorefxn_full"/>
</ROSETTASCRIPTS>