DesignCatalyticResidues

Sets catalytic residues to designable. Prior to being called, this task operation REQUIRES that enzdes constraints be added to the pose. This can be accomplished using the <AddOrRemoveMatchCsts /> mover as shown in the example. This could be combined with the <SetCatalyticResPackBehavior /> task operation to set the catalytic residues to repack and design the spheres around them.

<DesignCatalyticResidues name="(&string)" region_shell="(&real)" regions_to_design="(&int)" repack_non_selected="(&bool)" />

region_shell: The radius of a sphere that surrounds the residue selected for mutation. All residues within this sphere will be set to design, and all residues outside of it will not be designed.
repack_non_selected: If set, residues outside of the design sphere will be repacked, otherwise they will be fixed.
regions_to_design: The number of residues (and regions based on the value of region_shell) to be selected for design.

Example The following example redesigns a sphere of 8 A radius centered at catalytic residues. Residues outside of the sphere are fixed.

<TASKOPERATIONS>
    <SetCatalyticResPackBehavior name="repack_cat" fix_catalytic_aa="0" />
    <DesignCatalyticResidues name="des_catalytic" region_shell="8.0" regions_to_design="1" repack_non_selected="0" />
</TASKOPERATIONS>
<MOVERS>
    <AddOrRemoveMatchCsts name="add_csts" cstfile="my_csts.cst" cst_instruction="add_new" />
    <PackRotamersMover name="design" task_operations="des_catalytic,repack_cat" />
</MOVERS>
<PROTOCOLS>
    <Add mover_name="add_csts" />
    <Add mover_name="design" />
</PROTOCOLS>

DesignCatalyticResidues

DesignCatalyticResidues

See Also