Rotamers of a Residue¶
Category Paths
Follow one of these paths in the Orion user interface, to find the floe.
Product-based/SPRUCE
Role-based/Computational Chemist
Solution-based/Virtual-screening/Target Preparation
Solution-based/Hit to Lead/Target Preparation/Structural Data Preparation
Task-based/Target Prep & Analysis/Protein Preparation
Description
This floe uses OEBio function OERotamers to generate and return design units with different rotamers of a protein residue. The required input is a dataset with an OEDesignUnit.
Titles of required parameters (promoted names)
Remove clashing rotamers (remove_clashing) type: boolean: Remove rotamers that clash with the remaining atoms.Default: True Residue Chain ID (res_cid) type: string: Chain ID of residue to get rotamers for. Residue Insertion Code (res_ins) type: string: Insertion code of residue to get rotamers for.Default: :blue:` ` Residue Name (res_name) type: string: Name of residue to get rotamers for. Residue Number (res_num) type: integer: Number of residue to get rotamers for. Rotamer Coverage % (rot_coverage) type: decimal: Coverage of the rotamers returned from the library in percent.Default: 100.0 Rotamer Library (rot_lib) type: string: Rotamer library to use for side-chain building.Default: Richardson2016Choices: Dunbrack, Richardson, Richardson2016 Output Dataset (data_out) type: dataset_out: Dataset with modelled design unit.Default: RotamerSpinDesignUnits Input Design Unit (data_in) type: data_source: Dataset with design unit(s) to be modelled Failure Dataset (data_out) type: dataset_out: Dataset with design unit that failed to be successfully modelled.Default: failed_RotamerSpinDesignUnits
Optional parameters (promoted names)
Residue Altloc (res_altloc) type: string: Alternate location identifier of residue to get rotamers for. Residue FragNo (res_fragno) type: integer: Fragment number of residue to get rotamers for.