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TryRotamers

Produces a set of rotamers from a given residue. Use after AtomTree to generate inverse rotamers of a given residue.

Autogenerated Tag Syntax Documentation:

XRW TO DO

<TryRotamers name="(&string;)" pdb_num="(&residue_number;)"
        res_num="(&non_negative_integer;)" automatic_connection="(1 &bool;)"
        scorefxn="(&string;)" jump_num="(1 &non_negative_integer;)"
        solo_res="(1 &bool;)" final_filter="(true_filter &string;)"
        clash_check="(0 &bool;)" include_current="(1 &bool;)"
        explosion="(0 &non_negative_integer;)"
        shove="(&refpose_enabled_residue_number_cslist;)" />
  • pdb_num: Residue number in PDB numbering (residue number + chain ID)
  • res_num: Residue number in Rosetta numbering (sequentially with the first residue in the pose being 1
  • automatic_connection: Automatically set up a hotspot foldtree
  • scorefxn: Name of score function to use
  • jump_num: Jump across which to evaluate energies, numbered sequentially from one
  • solo_res: Add terminal types (upper and lower) to the hotspot residue
  • final_filter: Add terminal types (upper and lower) to the hotspot residue
  • clash_check: Perform a clash check and filter out clashing rotamers (helps with speed!)
  • include_current: Include input conformation
  • explosion: Aggression with which to sample conformations, 0-4 (values more than four are equivalent thereto)
  • shove: List of residues for which to use the shove type, given in refpose, pose, or PDB numbering
  • explosion: range from 0-4 for how much extra rotamer explosion to include. Extra explosion in this context means EX_FOUR_HALF_STEP_STDDEVS (+/- 0.5, 1.0, 1.5, 2.0 sd). (By default EX_ONE_STDDEV (+/- 1.0 sd) is included for all chi1,2,3,4.)
    • 1 = explode chi1
    • 2 = explode chi1,2
    • 3 = explode chi1,2,3
    • 4 = explode chi1,2,3,4
  • pdb_num/res_num: see the main RosettaScripts Documentation for more.
  • shove: use the shove atom-type (reducing the repulsive potential on backbone atoms) for a comma-separated list of residue identities. e.g., shove=3A,40B.
  • automatic_connection: should TryRotamers set up the inverse-rotamer fold tree independently?

Each pass through TryRotamers will place the next rotamer at the given position. Increase -nstruct settings appropriately to obtain them all. Once all rotamers have been placed, TryRotamers will cause subsequent runs through the protocol with the same settings to fail.

See Also