Table VIII.
Average Ca-Ca distances between subsequent residues and radii of gyration for initial models (Init), MD samples (MD), averaged models (Avg.), models after final refinement step (Final), and experimental structures (Exp.)
| Target | Cα-Cα Distance between i,i+1 | Radius of Gyration based on Cα | ||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Init | MD | Avg | Final | Exp | Init | MD | Avg | Final | Exp | |
| TR644 | 3.81 | 3.83 | 3.77 | 3.81 | 3.79 | 16.49 | 16.06 | 15.97 | 16.57 | 16.15 |
| TR655 | 3.80 | 3.83 | 3.74 | 3.76 | 3.85 | 15.18 | 15.57 | 15.36 | 15.27 | 15.37 |
| TR661 | 3.80 | 3.84 | 3.77 | 3.80 | 3.79 | 16.83 | 16.91 | 16.86 | 16.84 | 16.92 |
| TR662 | 3.84 | 3.84 | 3.79 | 3.82 | 3.86 | 10.93 | 11.15 | 11.05 | 10.99 | 10.86 |
| TR663 | 3.77 | 3.83 | 3.75 | 3.78 | 3.80 | 15.24 | 15.84 | 15.74 | 15.51 | 15.51 |
| TR671 | 3.75 | 3.83 | 3.72 | 3.77 | 3.84 | 15.80 | 16.02 | 15.90 | 15.85 | 14.12 |
| TR674 | 3.76 | 3.84 | 3.76 | 3.79 | 3.84 | 13.34 | 13.87 | 13.71 | 13.55 | 13.24 |
| TR679 | 3.79 | 3.84 | 3.77 | 3.80 | 3.82 | 16.58 | 16.87 | 16.72 | 16.65 | 16.09 |
| TR681 | 3.77 | 3.83 | 3.73 | 3.79 | 3.87 | 22.42 | 19.44 | 19.35 | 22.24 | 17.78 |
| TR688 | 3.80 | 3.83 | 3.79 | 3.81 | 3.81 | 17.24 | 17.54 | 17.54 | 17.40 | 17.35 |
| TR689 | 3.77 | 3.83 | 3.77 | 3.80 | 3.83 | 18.94 | 17.15 | 17.13 | 18.96 | 16.63 |
| TR696 | 3.76 | 3.83 | 3.73 | 3.75 | 3.81 | 13.62 | 13.84 | 13.70 | 13.66 | 13.91 |
| TR698 | 3.79 | 3.84 | 3.81 | 3.82 | 3.80 | 12.97 | 13.17 | 13.11 | 13.05 | 13.93 |
| TR699 | 3.80 | 3.95 | 3.75 | 3.80 | 3.82 | 17.80 | 25.04 | 17.98 | 17.89 | 17.78 |
| TR704 | 3.76 | 3.83 | 3.77 | 3.79 | 3.80 | 18.45 | 18.69 | 18.65 | 18.56 | 18.80 |
| TR705 | 3.75 | 3.82 | 3.66 | 3.73 | 3.82 | 13.07 | 13.61 | 13.40 | 13.25 | 13.22 |
| TR708 | 3.76 | 3.84 | 3.77 | 3.80 | 3.81 | 15.49 | 15.72 | 15.67 | 15.59 | 16.22 |
| TR710 | 3.82 | 3.84 | 3.80 | 3.83 | 3.80 | 18.78 | 18.99 | 18.94 | 18.87 | 19.16 |
| TR712 | 3.76 | 3.82 | 3.78 | 3.79 | 3.83 | 16.35 | 16.51 | 16.41 | 16.39 | 16.34 |
| TR720 | 3.79 | 3.84 | 3.75 | 3.80 | 3.79 | 18.09 | 18.52 | 18.38 | 18.25 | 16.98 |
| TR723 | 3.80 | 3.84 | 3.79 | 3.81 | 3.82 | 13.95 | 14.14 | 14.07 | 14.02 | 13.76 |
| TR724 | 3.73 | 3.83 | 3.69 | 3.75 | 3.83 | 13.97 | 14.65 | 14.46 | 14.25 | 13.43 |
| TR738 | 3.77 | 3.84 | 3.81 | 3.81 | 3.81 | 17.14 | 17.33 | 17.28 | 17.22 | 17.19 |
| TR747 | 3.75 | 3.83 | 3.77 | 3.79 | 3.83 | 12.61 | 12.96 | 12.84 | 12.74 | 12.26 |
| TR750 | 3.80 | 3.84 | 3.78 | 3.81 | 3.81 | 14.99 | 15.27 | 15.19 | 15.10 | 15.17 |
| TR752 | 3.79 | 3.83 | 3.79 | 3.81 | 3.79 | 15.45 | 15.70 | 15.59 | 15.53 | 15.44 |
| TR754 | 3.82 | 3.84 | 3.70 | 3.78 | 3.86 | 11.29 | 12.01 | 11.67 | 11.50 | 11.21 |
| Avg: | 3.78 | 3.84 | 3.76 | 3.79 | 3.82 | 15.67 | 16.02 | 15.65 | 15.77 | 15.36 |