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SetCatalyticResPackBehavior

Autogenerated Tag Syntax Documentation:

Ensures that catalytic residues as specified in a match/constraint file do not get designed. If no option is specified the constrained residues will be set to repack only (not design).

<SetCatalyticResPackBehavior name="(&string;)" fix_catalytic_aa="(true &bool;)"
        behavior_non_catalytic="(&string;)" />
  • fix_catalytic_aa: If set to 1, the catalytic residues will be set to fixed (non-repacking). Otherwise they will be set to repack only (not design).
  • behavior_non_catalytic: Pass a resfile-style command to apply to non-catalytic residues. For example, NATRO, PIKAA, etc.

If the option -enzdes::ex_catalytic_rot <number> is active, the extra_sd sampling for every chi angle of the catalytic residues will be according to <number>, i.e. one can selectively oversample the catalytic residues

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