Protein score playground

Rotate Phe45 in ubiquitin and see how the score changes. Orange marks the moving side chain; all other atoms stay fixed. Lower scores are favored.

Static input geometry of Phe45 in ubiquitin.

Data and method

The sliders select 576 conformations, scored with beta2016_score_function at 15° intervals relative to the input geometry. TMol scores all atoms, including hydrogens; the viewer shows heavy atoms. The browser reads these recorded values without interpolation. Best sampled selects the lowest score on this grid.

The term table reports weighted whole-protein scores. Residue interactions exclude Phe45’s self terms and show the eight partners with the largest changes between the starting and best sampled states. All changes are relative to the starting conformation.

Download the dataset, including input hashes, code revision, and scoring settings. To regenerate it from the bundled 1UBQ structure:

python scripts/generate_score_playground.py

For a full side-chain search, see repacking. The Quickstart shows how to score, repack, and relax your own structures.