Scoring after switching back to fullatom

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    • October 3, 2013 at 3:06 pm #1664
      Anonymous

        Hello,

        I have a problem with scoring a pose after switching it back from centroid to fullatom representation. I did some troubleshooting and this is what happened:
        1. Load PDB into PyRosetta
        2. Score it with the ‘standard’ scorefunction (value ~ -43 REU)
        3. Switch pose to centroid representation (do nothing else)
        4. Switch pose back to fullatom representation.
        5. Score pose again with same scorefunction in Step 2 (value ~35,0000 REU)

        Why does switching back to fullatom representation destabilize the structure so drastically, even though I didn’t perturb it in any way?

        Thanks.

      • October 3, 2013 at 3:59 pm #9374
        Anonymous

          You want to give it back the original sidechains – use the ReturnSidechainMover.

          Ex is in the PyRosetta appendix. I copy it here:

          recover_sidechains = ReturnSidechainMover(initial_fa_pose)

          —-Do your centroid changes, switch back to FA

          recover_sidechains.apply(pose)

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