Table 4.
The undertaker conformation-change operators that had the highest expected value for the change to the cost function (counting the change as 0 when the operator made the cost worse) for the last 300 generations of the optimization by undertaker for the SAM-T08 server on the server-only models. InsertAligment and InsertSpecificFragment are most useful earlier in the optimization, as they make very large changes to the conformation. They rarely improved the best model - most often they were successful when repairing a damaged model that was in the pool for the genetic optimization. CloseGap does a short fragment insertion immediately adjacent to a chain break. FixOmega adjusts the peptide bond to be 180 degrees and does a compensating adjustment to the adjacent phi or psi angle. OneRotamer replaces one side-chain with a side-chain from a PDB file, and TweakHbondSubtree changes the distance and direction of a hydrogen bond by a small amount.
| Operator | avg improvement |
|---|---|
| InsertAlignment | 0.0071242 |
| InsertSpecificFragment | 0.00385188 |
| CloseGap | 0.0033171 |
| FixOmega | 0.00286841 |
| OneRotamer | 0.00276826 |
| TweakPeptide | 0.00268681 |
| BigBackrub | 0.00261841 |
| Backrub | 0.00258232 |
| HealPeptide | 0.00199681 |
| TweakHbondSubtree | 0.00183261 |