Table IV.
Refinement results of different restraints for the best observed structure in terms of RMSD (Å) and GDT-HA; comparing strong (1 kCal/mol/Å2) restraint on selected residues vs. weak (0.05 kCal/mol/Å2) restraint on all Cαs, and a combination of both. Cases associated with * indicate targets that had suggestions from CASP on which regions need refinement.
| Target | Strong Restraint | Weak on all Cα | Strong + weak | |||
|---|---|---|---|---|---|---|
| ΔRMSD (Å) | ΔGDT-HA | ΔRMSD (Å) | ΔGDT-HA | ΔRMSD (Å) | ΔGDT-HA | |
| TR644 | −0.94 | 5.1 | -- | -- | −0.49 | 4.4 |
| TR655 * | −0.26 | 1.3 | −0.14 | −0.3 | ||
| TR661 | -- | -- | −0.22 | 3.9 | ||
| TR662 | −0.22 | 5.0 | −0.54 | 10.7 | ||
| TR663 * | −0.22 | 3.6 | -- | -- | −0.34 | 3.6 |
| TR671 | −0.21 | 1.7 | −0.62 | 4.3 | ||
| TR674 | −0.78 | 3.8 | −0.40 | 4.7 | ||
| TR679 * | −0.55 | 2.9 | −0.23 | 2.4 | ||
| TR681 | −0.02 | 1.6 | −0.13 | 3.5 | ||
| TR688 | −0.09 | 4.1 | -- | -- | −0.13 | 5.0 |
| TR689 | −0.15 | −0.2 | −0.24 | 0.9 | ||
| TR696 | −0.81 | 6.0 | −0.50 | 7.8 | ||
| TR698 * | −0.32 | 2.3 | −0.16 | −1.5 | ||
| TR699 | −0.32 | 1.2 | −0.33 | 1.7 | ||
| TR704 | −0.37 | 4.5 | −0.57 | 6.6 | ||
| TR705 | −0.48 | 8.3 | −0.45 | 5.7 | ||
| TR708 | −0.84 | 0.0 | −0.43 | −0.1 | ||
| TR710 | −0.16 | 6.7 | −0.19 | 8.8 | ||
| TR712* | −0.48 | 2.3 | −0.23 | −1.9 | ||
| TR720 | −1.85 | 2.8 | −0.21 | 2.8 | ||
| TR723 | −0.71 | 9.7 | −0.35 | 7.8 | ||
| TR724 | −1.49 | 7.4 | −0.40 | 3.1 | ||
| TR738 * | −0.34 | 8.5 | −0.37 | 6.3 | ||
| TR747 | −0.19 | 3.3 | −0.44 | 9.2 | ||
| TR750 | −0.26 | 4.5 | −0.42 | 10.2 | ||
| TR752 * | −0.30 | 2.5 | -- | -- | −0.24 | 1.0 |
| TR754 | −0.21 | −0.7 | −0.35 | 2.57 | ||
| Avg. of common rows: | −0.50 | 3.8 | −0.35 | 4.3 | Not enough data | Not enough data |
| Avg. * (CASP sugg.) | −0.35 | 3.3 | −0.23 | 1 | ||
| Avg. (no sugg.) | −0.53 | 3.9 | −0.38 | 5.2 | ||