MetaData

Mover created by Labonte JWLabonte@jhu.edu.

Description

A Mover for flipping the plane of a carbohydrate pyranose ring 180 degrees about its anomeric bond.

Based on a given ResidueSelector and limited by a MoveMap, this Mover selects applicable cyclic residues and performs a 180-degree shearing move in which the anomeric bond and the main-chain bond on the opposite side of the ring are moved in opposite directions. An "applicable" residue is limited to 1,4-linked aldopyranoses or 2,5-linked ketopyranoses for which both the anomeric bond and the glycosidic linkage bond are equatorial.

This Mover is useful in cases — for example, when working with highly charged and sulfated heparins — where Rosetta models an oligo- or polysaccharide in such a way that the residue is sitting in the relatively correct position but is missing favorable interactions that it could make on the other side of the glycan ring. Sometimes, a simple "ring flip" could correct this, but the energy barrier to rotate is too high; the small moves of a ShearMover would never flip the ring around.

RosettaScripts Details

Autogenerated Tag Syntax Documentation:


Based on a given ResidueSelector and limited by a MoveMap, this mover selects applicable cyclic residues and performs a 180-degree shearing move in which the anomeric bond and the main-chain bond on the opposite side of the ring are moved in opposite directions.

<RingPlaneFlipMover name="(&string;)" movemap_factory="(&string;)" >
    <MoveMap name="(&string;)" bb="(&bool;)" chi="(&bool;)" jump="(&bool;)" >
        <Jump number="(&non_negative_integer;)" setting="(&bool;)" />
        <Chain number="(&non_negative_integer;)" chi="(&bool;)" bb="(&bool;)" />
        <Span begin="(&non_negative_integer;)" end="(&non_negative_integer;)"
                chi="(&bool;)" bb="(&bool;)" bondangle="(&bool;)" bondlength="(&bool;)" />
    </MoveMap>
</RingPlaneFlipMover>
  • movemap_factory: The name of a pre-defined MoveMapFactory.

Subtag MoveMap: MoveMap specification

  • bb: move backbone torsions?
  • chi: move sidechain chi torsions?
  • jump: move all jumps?

Subtag Jump: jumps are the not-chemistry internal coordinate connections between separate parts of your pose

  • number: (REQUIRED) Which jump number (in the FoldTree)
  • setting: (REQUIRED) true for move, false for don't move

Subtag Chain: this controls a kinematically contiguous chain (think protein chains)

  • number: (REQUIRED) which chain?
  • chi: (REQUIRED) move sidechain chi torsions?
  • bb: (REQUIRED) move backbone torsions?

Subtag Span: XRW TO DO, probably a user-defined region of the Pose

  • begin: (REQUIRED) beginning of span
  • end: (REQUIRED) end of span
  • chi: (REQUIRED) move sidechain chi torsions?
  • bb: (REQUIRED) move backbone torsions?
  • bondangle: move 3-body angles?
  • bondlength: move 2-body lengths?

See Also