Per-residue equivalent of MouseTotalEnergy

USAGE:

<MousePerResidueEnergy custom_type=(string) output_as_pdb_nums=(bool,"false") residue_selector=(string) name=(string)/>

OPTIONS:

"MousePerResidueEnergy" tag:

  • custom_type (string): Allows multiple configured SimpleMetrics of a single type to be called in a single RunSimpleMetrics and SimpleMetricFeatures. The custom_type name will be added to the data tag in the scorefile or features database.

  • output_as_pdb_nums (bool,"false"): If outputting to scorefile use PDB numbering+chain instead of Rosetta (1 - N numbering)

  • residue_selector (string): If a residue selector is present, we only calculate and output metrics for the subset of residues selected.

  • name (string): The name given to this instance.

Example in action:

<ROSETTASCRIPTS>
   <SCOREFXNS>
     <ScoreFunction name="highres" weights="ref2015.wts"/>
     <ScoreFunction name="lowres" weights="score3.wts"/>
   </SCOREFXNS>

   <RESIDUE_SELECTORS>
     <Chain name="chainA" chains="A"/>
     <Chain name="chainB" chains="B"/>
     <InterfaceByVector name="interface" grp1_selector="chainA" grp2_selector="chainB"/>
   </RESIDUE_SELECTORS>

   <TASKOPERATIONS>
     <!-- Let's just say this is one-sided design to give an example -->
     <OperateOnResidueSubset name="one_sided_design" selector="chainA" >
       <RestrictToRepackingRLT/>
     </OperateOnResidueSubset>
  </TASKOPERATIONS>

   <MOVERS>
     <MouseSetupMover name="mouse_setup" jump_for_interface="1" task_operations="one_sided_design" />
     <MouseSpyDockingProtocol name="mouse_spy" docking_score_low="lowres" spy_count="15"/>
     <MouseFinalizeMover name="mouse_finalize"/>

      <RunSimpleMetrics name="run_sm" prefix="after_docking_">
       <MousePerResidueEnergy custom_type="per_res" />
       <MouseTotalEnergy custom_type="total" />
       <MouseTotalEnergy custom_type="total_with_interface_bias" interface_residues="interface" add_interface_size_bonus="true"/>
     </RunSimpleMetrics>
   </MOVERS>

   <PROTOCOLS>
     <!-- Pose is converted to centroid mode. Original sidechains are stored in the pose. -->
     <!-- No need for the silly SaveAndRetrieveSidechains mover. -->
     <Add mover="mouse_setup"/>

     <!-- Drop-in replacement for DockingProtocol -->
     <Add mover="mouse_spy"/>

     <!-- Make sure to run all Mouse-related protocols before the finalize mover, including simple metrics -->
     <Add mover="run_sm"/>

     <!-- Delete Mouse's meta-data, convert back to full atom mode, restore original sidechains -->
     <Add mover="mouse_finalize"/>

     <!-- Since the sidechains are restored, the only difference between current pose and the original pose is the jump (docking) -->
   </PROTOCOLS>

   <!-- Of course, do some packing/design before evaluating this pose in high res -->
   <OUTPUT scorefxn="highres"/>

</ROSETTASCRIPTS>

See Also