FunclibLocal/filterscan.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"/>
  <Reweight scoretype="res_type_constraint" weight="0.1"/>
  </ScoreFunction>
  </SCOREFXNS>

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

  <TASKOPERATIONS>
    <InitializeFromCommandline name="init"/>
    <DesignAround name="des_around" design_shell="0.1" resnums="%%current_res%%" repack_shell="8.0"/>
    <SeqprofConsensus name="pssm_cutoff" filename="%%pssm_full_path%%" min_aa_probability="-2" probability_larger_than_current="0" convert_scores_to_probabilities="0" keep_native="1" debug="1" ignore_pose_profile_length_mismatch="0"/>
    <OperateOnResidueSubset name="fix_res" selector="ress_fix">
      <PreventRepackingRLT/>
    </OperateOnResidueSubset>
    <OperateOnResidueSubset name="not_to_cst_sc">
      <Not selector="ress_fix"/>
    <PreventRepackingRLT/>
    </OperateOnResidueSubset>
  </TASKOPERATIONS>

  <MOVERS>
    <AtomCoordinateCstMover name="fix_res_sc_cst" coord_dev="0.5" bounded="false" sidechain="true" task_operations="not_to_cst_sc"/>
    <ConstraintSetMover name="add_CA_cst" cst_file="%%cst_full_path%%"/>
    <FavorSequenceProfile name="FSP" scaling="none" weight="1" pssm="%%pssm_full_path%%" scorefxns="scorefxn_full" />
    <MinMover name="min_all" scorefxn="scorefxn_full" chi="1" bb="1" jump="0"/>
  </MOVERS>

  <FILTERS>
    <ScoreType name="stability_score_full" scorefxn="scorefxn_full" score_type="total_score" threshold="0.0"/>
    <Delta name="delta_score_full" filter="stability_score_full" upper="1" lower="0" range="0.5"/>
    <FilterScan name="filter_scan" scorefxn="scorefxn_full" relax_mover="min_all" keep_native="1" task_operations="init,des_around,pssm_cutoff,fix_res" delta_filters="delta_score_full" delta="true" resfile_name="resfiles/res_%%current_res%%" report_all="1" delta_filter_thresholds="0.0,0.5,1.0,1.5,2.0,2.5,3.0,3.5,4.0,4.5,5.0,5.5,6.0" score_log_file="scores/res%%current_res%%_score_full.log" dump_pdb="0"/>
  </FILTERS>

  <PROTOCOLS>
    <Add mover_name="add_CA_cst"/>
    <Add mover_name="fix_res_sc_cst"/>
    <Add mover="FSP"/>
    <Add filter="filter_scan"/>
  </PROTOCOLS>

  <OUTPUT scorefxn="scorefxn_full"/>

</ROSETTASCRIPTS>