Table 4. Cα-RMSDs in Å of the lowest-energy cluster representative, when a solvent exposure energy term (HSEMM) is added to re-score the structures.
| Lowest-re-scored-energy RMSD | |||
|---|---|---|---|
| ENHD | Protein G | SMN | |
| Gaussian/fixed | 1.40 | 2.45 | 2.23 |
| Gaussian/sampled | 1.03 | 1.29 | 1.24 |
| Gaussian/marginalized | 1.11 | 1.00 | 3.81 |
| Cauchy/fixed | 1.40 | 1.16 | 1.55 |
| Cauchy/sampled | 1.86 | 0.86 | 2.50 |
| Square well potential/α = 1a | 1.15 | 1.37 | 3.05 |
| Square well potential/α = 5a | 0.96 | 4.35 | 1.91 |
| CS-Torus b | 3.88 | 1.57 | 9.18 |
Notes.
a
Weights, α, of 1 and 5 were used by Robustelli et al.
b
Lowest-energy cluster representatives for the CS-Torus simulations were selected from PROFASI+HSEMM energy alone.