Table 3. Structural Evaluationa.
| ⟨SA⟩ | (SA)r | |
|---|---|---|
| PSVS Z-scoreb | ||
| Verify3D | –0.80 | –0.16 |
| ProsaII (−ve) | 2.40 | 2.52 |
| Procheck (ϕ and ψ) | 1.65 | 1.46 |
| Procheck (all) | 1.48 | 1.54 |
| MolProbity clash score | –1.59 | –1.56 |
| RPF scoresc | ||
| Recall | 0.968 ± 0.001 | 0.965 |
| Precision | 0.762 ± 0.006 | 0.737 |
| F-measure | 0.852 ± 0.004 | 0.836 |
| DP-score | 0.733 ± 0.020 | 0.656 |
| Ramachandran spaced (%) | ||
| most favored regions | 98.5 | 98.5 |
| allowed regions | 1.5 | 1.5 |
| disallowed regions | 0.0 | 0.0 |
a
⟨SA⟩ represents the final 20 water-refined simulated annealing structures. (SA)r represents the water-refined average structure of all 20 water-refined structures.
b
Calculated with PSVS (http://psvs-1_5-dev.nesg.org/). More positive scores are better.
c
Calculated with RPF (http://nmr.cabm.rutgers.edu/rpf/). A DP-score of >0.75 and an F-measure of >0.8 are consistent with high-quality structures.
d
Calculated with the Molprobity module in PSVS.