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design_focus_basic.xml
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design_focus_basic.xml
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<ROSETTASCRIPTS>
<SCOREFXNS>
</SCOREFXNS>
<RESIDUE_SELECTORS>
<Index name="design_positions" resnums="%%positions%%"/>
<Neighborhood name="nbrhood" selector="design_positions" include_focus_in_subset="0"/>
<Neighborhood name="all_focus" selector="design_positions"/>
<Not name="others" selector="all_focus" />
</RESIDUE_SELECTORS>
<TASKOPERATIONS>
<OperateOnResidueSubset name="turn_off_others" selector="others"><PreventRepackingRLT/> </OperateOnResidueSubset>
<OperateOnResidueSubset name="rtrp" selector="nbrhood" ><RestrictToRepackingRLT /></OperateOnResidueSubset>
<OperateOnResidueSubset name="rtrp_all" selector="all_focus"><RestrictToRepackingRLT/> </OperateOnResidueSubset>
</TASKOPERATIONS>
<MOVE_MAP_FACTORIES>
</MOVE_MAP_FACTORIES>
<SIMPLE_METRICS>
<TimingProfileMetric name="timing"/>
<TotalEnergyMetric name="total_energy_delta" reference_name="pre_design_pose" custom_type="delta"/>
<TotalEnergyMetric name="total_energy_delta_native" use_native="1" custom_type="delta-native"/>
<SelectedResiduesMetric name="selection" residue_selector="design_positions"/>
<SelectedResiduesMetric name="rosetta_sele" residue_selector="design_positions" rosetta_numbering="1"/>
<SelectedResiduesPyMOLMetric name="pymol_selection" residue_selector="design_positions" />
<SelectedResiduesPyMOLMetric name="region" residue_selector="all_focus" custom_type="region"/>
<SequenceMetric name="sequence" residue_selector="design_positions" />
<ProtocolSettingsMetric name="settings" limit_to_options="positions,protocol"/>
</SIMPLE_METRICS>
<FILTERS>
</FILTERS>
<MOVERS>
<PackRotamersMover name="pack_focus" task_operations="rtrp_all,turn_off_others" />
<PackRotamersMover name="pack_focus_design" task_operations="rtrp,turn_off_others" />
<RunSimpleMetrics name="post_design_metrics" metrics="total_energy_delta,timing,selection,rosetta_sele,pymol_selection,region,sequence,total_energy_delta_native,settings" />
<SavePoseMover name="store_pre_design_pose" restore_pose="0" reference_name="pre_design_pose" />
<SavePoseMover name="store_current" restore_pose="0" reference_name="current"/>
<SavePoseMover name="get_current" restore_pose="1" reference_name="current"/>
</MOVERS>
<PROTOCOLS>
Run Packer on input as a CONTROL for score comparisons
<Add mover="store_current"/>
<Add mover="pack_focus"/>
<Add mover="store_pre_design_pose"/>
Run Packer to do design
<Add mover="get_current"/>
<Add mover="pack_focus_design" />
<Add mover="post_design_metrics" />
</PROTOCOLS>
<OUTPUT />
</ROSETTASCRIPTS>