Table 6.
Quality measures of averaged structures before (Avg) and after (MD) refinement via restrained MD simulations.
| Target | Clash score | % poor rotamers |
% Ramach. outliers |
Cβ dev. | % bad bonds |
% bad angles |
MolProbity score |
|||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Avg | MD | Avg | MD | Avg | MD | Avg | MD | Avg | MD | Avg | MD | Avg | MD | |
| TR592 | 147.8 | 3.0 | 5.6 | 4.2 | 8.8 | 0.0 | 64 | 2 | 82.7 | 0.0 | 41.4 | 0.0 | 3.9 | 2.0 |
| TR453 | 435.8 | 2.2 | 11.4 | 5.7 | 8.4 | 0.0 | 77 | 3 | 92.9 | 0.0 | 75.0 | 0.0 | 4.6 | 1.9 |
| TR432 | 295.0 | 0.9 | 5.5 | 4.6 | 7.2 | 0.8 | 112 | 2 | 85.8 | 0.0 | 76.4 | 0.0 | 4.2 | 1.3 |
| TR462a | 445.7 | 0.0 | 14.3 | 0.0 | 15.3 | 4.2 | 63 | 3 | 94.6 | 0.0 | 93.2 | 0.0 | 4.7 | 1.0 |
| TR594 | 253.2 | 3.1 | 9.7 | 5.3 | 14.2 | 6.0 | 116 | 5 | 91.2 | 0.0 | 74.3 | 0.7 | 4.4 | 2.3 |
| TR614 | 722.7 | 8.2 | 45.7 | 10.6 | 31.0 | 10.6 | 119 | 15 | 100 | 0.0 | 100 | 6.1 | 5.6 | 2.9 |
| TR435 | 382.9 | 1.4 | 13.0 | 4.6 | 7.6 | 0.8 | 114 | 3 | 88.7 | 0.0 | 75.2 | 0.8 | 4.6 | 1.8 |
| TR530 | 219.0 | 3.9 | 9.1 | 3.0 | 10.4 | 2.6 | 63 | 1 | 80.8 | 0.0 | 65.4 | 0.0 | 4.2 | 2.0 |
| TR488 | 314.1 | 0.7 | 9.0 | 7.5 | 4.4 | 3.3 | 72 | 3 | 89.3 | 0.0 | 61.3 | 0.0 | 4.3 | 1.8 |
| TR469 | 366.8 | 1.1 | 2.3 | 4.6 | 3.4 | 1.7 | 49 | 0 | 78.7 | 0.0 | 75.4 | 0.0 | 3.9 | 1.5 |
| TR462b | 686.6 | 1.8 | 20.4 | 6.1 | 19.7 | 4.6 | 58 | 2 | 98.5 | 0.0 | 92.7 | 1.5 | 5.2 | 2.1 |
| TR389 | 537.0 | 4.2 | 17.4 | 10.1 | 14.0 | 5.4 | 124 | 11 | 96.2 | 0.0 | 92.4 | 3.8 | 5.0 | 2.6 |
| TR464 | 126.5 | 0.0 | 0.0 | 2.0 | 1.5 | 0.0 | 44 | 0 | 79.4 | 0.0 | 50.0 | 0.0 | 2.7 | 0.7 |
| TR569 | 320.3 | 2.7 | 8.6 | 1.7 | 6.7 | 1.3 | 57 | 3 | 85.7 | 0.0 | 75.3 | 1.3 | 4.3 | 1.6 |
| TR454 | 243.4 | 1.0 | 4.4 | 1.5 | 5.9 | 0.5 | 149 | 0 | 86.7 | 0.0 | 56.9 | 0.5 | 4.0 | 1.0 |
| TR567 | 168.4 | 2.2 | 6.7 | 1.0 | 4.5 | 0.8 | 101 | 3 | 75.0 | 0.0 | 46.3 | 0.7 | 3.9 | 1.3 |
| TR574 | 515.8 | 3.9 | 28.2 | 6.4 | 23.2 | 5.1 | 94 | 6 | 97.0 | 0.0 | 90.1 | 4.0 | 5.2 | 2.5 |
| TR557 | 336.6 | 2.6 | 11.1 | 2.0 | 9.0 | 2.5 | 111 | 5 | 91.9 | 0.0 | 83.9 | 0.8 | 4.5 | 1.8 |
| TR429a | 656.0 | 1.6 | 26.5 | 4.4 | 34.2 | 7.9 | 76 | 6 | 10 | 0.0 | 98.7 | 3.9 | 5.3 | 2.1 |
| TR517 | 363.7 | 2.7 | 11.5 | 5.3 | 8.9 | 3.8 | 148 | 8 | 96.9 | 0.0 | 87.4 | 0.6 | 4.5 | 2.1 |
| TR606 | 590.1 | 6.3 | 38.4 | 6.1 | 30.6 | 5.0 | 118 | 15 | 95.9 | 0.0 | 100 | 4.9 | 5.4 | 2.6 |
| TR429b | 551.9 | 3.2 | 14.3 | 6.4 | 28.4 | 8.1 | 71 | 8 | 92.1 | 0.0 | 96.1 | 4.0 | 5.0 | 2.4 |
| TR624 | 330.1 | 3.6 | 15.5 | 5.2 | 9.1 | 0.0 | 58 | 2 | 95.6 | 0.0 | 88.2 | 0.0 | 4.6 | 2.1 |
| TR568 | 455.5 | 2.6 | 11.0 | 2.4 | 17.2 | 4.3 | 87 | 4 | 97.9 | 0.0 | 96.8 | 1.1 | 4.8 | 1.8 |
| TR622 | 472.8 | 5.5 | 37.4 | 7.7 | 29.3 | 3.5 | 110 | 7 | 97.5 | 0.0 | 96.6 | 0.9 | 5.3 | 2.5 |
| TR576 | 702.3 | 5.5 | 38.2 | 11.8 | 24.8 | 6.8 | 127 | 13 | 98.5 | 0.0 | 99.3 | 1.5 | 5.4 | 2.8 |
| Avg: | 409.2 | 2.8 | 16.0 | 5.0 | 14.5 | 3.4 | 92 | 5 | 91.1 | 0.0 | 80.3 | 1.4 | 4.6 | 1.9 |