Rotamers of a ResidueΒΆ

This floe uses OEBio OERotamers generate and return designunits with different rotamers of a protein residue, the required input is a dataset with an OEDesignUnit.

Extra Required Parameters

  • Dataset with DesignUnit to be modelled (data_source) : The dataset(s) to read records from
  • Output Dataset (dataset_out) : Dataset with Modelled DesignUnit.
    Default: RotamerSpinDesignUnits
  • Failure Dataset (dataset_out) : Dataset with DesignUnit that failed to be successfully modelled.
    Default: failed_RotamerSpinDesignUnits
  • Log Field (Field Type: String) : The field to store messages to floe report
    Default: Log Field
  • Minimum clash contact fraction (decimal) : Minimum clash contact fraction to determine if something is clashing.
    Default: 0.8
  • Minimum hydrogen bond contact fraction (decimal) : Minimum hydrogen bond clash contact fraction to determine if something is clashing.
    Default: 0.5
  • Remove clashing rotamers (boolean) : Remove rotamers that clash with the remaining atoms.
    Default: True
  • Residue Chain ID (string) : Chain ID of residue to get rotamers for.
  • Residue Insertion Code (string) : Insertion code of residue to get rotamers for.
    Default: :blue:` `
  • Residue Name (string) : Name of residue to get rotamers for.
  • Residue Number (integer) : Number of residue to get rotamers for.
  • Rotamer Coverage % (decimal) : Coverage of the rotamers returned from the library in percent.
    Default: 100.0
  • Rotamer Library (string) : Rotamer library to use for side-chain building.
    Default: Richardson2016
    Choices: Dunbrack, Richardson, Richardson2016