Table II.
Type | Parameter | Continuous | Residues affected | Where usually found |
---|---|---|---|---|
Shear* | Primary shear angle | Yes | 4 | Helices |
Backrub | Primary backrub angle | Yes | 3 | β sheets, loops |
Loop closure adjustment* | Solution from discrete set | No | 3 | Loops |
Secondary structure adjustment* | Solution from discrete set | No | 3–4 | Loop-helix or loop-sheet borders |
Partial structure switch | Structure from discrete set | No | As desired | Anywhere |
Full structure switch | Structure from discrete set | No | All | Entire protein |
Proline flip | Boolean: flip or no flip | No | 1 | Prolines |
These perturbations cannot, to our knowledge, be performed by any previous protein design algorithm. DEEPer also offers novel combinations of perturbations that have been modeled previously; for example, no previous provable algorithm modeled overlapping backrubs. DEEPer is also novel in combining these perturbations with continuous sidechain flexibility, which is represented as orthogonal to perturbations in conformational space.