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This mover adds an amino acid composition constraint to a pose. This is a sequence constraint enforced by the aa_composition score term. The composition constraint is set up using a
.comp file, described in the documentation for the aa_composition score term or an inline composition constraint defined via
Comp subtags. With a
Comp subtag, constraint lines may be terminated by a
; to support single-line definitions.
Optionally, this mover may also attach a ResidueSelector to the composition constraint, which serves to select the subset of residues for which the sequence will be constrained. For example, one could select just the core of a protein and require that it be no more than 10% aromatic and no more than 5% polar.
<AddCompositionConstraintMover name="(&string)" filename="(&string)" selector="(&string)"> <Comp entry="(&string)" /> </AddCompositionConstraintMover>
.compfile used to set up the composition constraint. Required input.
Note that multiple movers of this type can be applied in sequence to add many composition constraints to the pose. Each can take a different ResidueSelector and a different composition definition.
<AddCompositionConstraintMover name="comp_constraint" selector="surflayer" > <Comp entry="PENALTY_DEFINITION; TYPE ASP; FRACTION 0.5; DELTA_START -1;DELTA_END 1;PENALTIES 1 0 1; BEFORE_FUNCTION QUADRATIC;AFTER_FUNCTION QUADRATIC; END_PENALTY_DEFINITION;" /> </AddCompositionConstraintMover>