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PruneBuriedUnsats

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PruneBuriedUnsats

Eliminate rotamers that contain a sidechain buried unsat and make no other sidechain h-bonds. Typically used with VBUNS (see buried unsat filter) and the approximate_buried_unsat_penalty.

 <PruneBuriedUnsats name="(&string)" allow_even_trades="(&bool, false)" atomic_depth_probe_radius="(&Real, 2.3)" atomic_depth_resolution="(&Real, 0.5)" atomic_depth_cutoff="(&Real, 4.5)" minimum_hbond_energy="(&Real, -0.2)" />

If using the approximate_buried_unsat_penalty, it would be wise to set this to the same parameters as that.

Options

  • allow_even_trades - Allow residues that satisfy an unsat and create a new unsatisfiable one.
  • atomic_depth_probe_radius - Probe radius for atomic depth calculation to determine burial.
  • atomic_depth_resolution - Voxel resolution with which to calculate atomic depth.
  • atomic_depth_cutoff - Atomic depth at which atoms are considered buried.
  • Minimum energy (out of the typical rosetta -2.0) for a hbond to be considered to satisfy a polar.

Known limitations

This task operation does not currently support symmetric poses.

Credit

  • Longxing Cao came up with the idea
  • Brian Coventry coded it

See Also