Table III.
Fraction of improved trajectory frames in replicas classified by correlation between iRMSD and DFIRE score; Fraction of improved frames in trajectories with correlation <0.4 that are larger by 10% than fractions with correlation≥0.4 are highlighted.
| Target | Fraction (%) of traj. frames improved in RMSD | # replicas with Corr≥0.4 | Fraction (%) of traj. frames improved in GDT-HA | ||
|---|---|---|---|---|---|
| Corr < 0.4 | Corr ≥ 0.4 | Corr < 0.4 | Corr ≥ 0.4 | ||
| TR644 | 46.5 | N.A. | 0 | 14.1 | N.A. |
| TR655 | 4.4 | 3.7 | 16 | 2.3 | 0.5 |
| TR661 | 12.6 | N.A. | 0 | 8.5 | N.A. |
| TR662 | 70.4 | 8.4 | 6 | 76.1 | 33.8 |
| TR663 | 28.0 | 22.7 | 15 | 49.0 | 41.0 |
| TR671 | 18.7 | 5.4 | 12 | 13.2 | 3.0 |
| TR674 | 23.1 | 5.2 | 6 | 9.3 | 1.3 |
| TR679 | 15.3 | 35.9 | 3 | 16.7 | 30.7 |
| TR681 | 0.4 | 0.0 | 2 | 2.2 | 0.1 |
| TR688 | 1.7 | 0.5 | 3 | 19.8 | 17.3 |
| TR689 | 33.4 | 10.5 | 7 | 0.7 | 0.3 |
| TR696 | 55.1 | 33.8 | 1 | 33.6 | 15.6 |
| TR698 | 60.3 | 59.7 | 4 | 13.6 | 13.2 |
| TR699 | 29.2 | 26.8 | 1 | 1.6 | 0.2 |
| TR704 | 53.2 | NA | 0 | 37.9 | N.A. |
| TR705 | 33.7 | 3.0 | 4 | 55.3 | 20.5 |
| TR708 | 3.4 | 9.8 | 6 | 0.2 | 0.1 |
| TR710 | 26.3 | NA | 0 | 79.4 | N.A. |
| TR712 | 28.4 | 20.0 | 1 | 5.5 | 0.6 |
| TR720 | 27.8 | 39.2 | 8 | 15.6 | 32.1 |
| TR723 | 57.4 | 68.7 | 3 | 55.7 | 47.0 |
| TR724 | 37.6 | 99.6 | 1 | 22.9 | 60.8 |
| TR738 | 85.7 | 99.9 | 2 | 78.8 | 99.8 |
| TR747 | 38.2 | 8.0 | 5 | 20.8 | 5.7 |
| TR750 | 54.3 | 22.4 | 6 | 76.6 | 36.2 |
| TR752 | 35.7 | 13.9 | 6 | 6.1 | 0.7 |
| TR754 | 1.0 | 0.5 | 22 | 0.1 | 0.1 |
| Avg. | 32.7 | 26.0 | 26.5 | 20.0 | |