Table I.
Statistics of Subdomain Movements and Flexibility Within the Unconstrained MD Trajectories of the Post-and Pretranslocated Models
| Total | N-terminal | Fingers | Palm | Thumb | ||
|---|---|---|---|---|---|---|
| Residue numbers | 1–883 | 1–325 | 554–784 | 412–553 785–883 |
326–411 | |
| RMSD (Å ) | Posttrans | 3.45 | 4.01 | 2.95 | 2.22 | 4.41 |
| Pretrans | 3.19 | 3.82 | 3.02 | 2.42 | 2.91 | |
| RMSF (Å) | Posttrans | 1.82 | 1.97 | 1.85 | 1.20 | 2.41 |
| Pretrans | 1.32 | 1.55 | 1.39 | 0.91 | 1.28 | |
| B-factor | 1H38 | 60.8 | 90.7 | 51.2 | 33.3 | 48.3a |
| 1S77 | 65.0 | 78.7 | 69.5 | 43.7 | 67.5a |
RMSD is with respect to the crystal structure reference (1H38 and 1S77 for post- and pretranslocated models, respectively) coordinate calculated after alignment of the overall EC, and the root mean square fluctuation (RMSF) is with respect to the average coordinate of the trajectory calculated after alignment of each frame. The crystallographic B-factor of 1H38 and 1S77 structures averaged over each subdomain are shown for comparison.
a
The B-factor for the Ala380-Val384 part of the helix is 77.2 and 113.4 for 1H38 and 1S77, respectively.