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 reportDefault: 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: Richardson2016Choices: Dunbrack, Richardson, Richardson2016