Table 3.
Slope a and coefficient of regression R2 for the linear fitting of the ENM predicted fluctuations on the experimental B-factors (x-ray) (20,21) and on the MD fluctuations (MD)
| a | R2 | ||
|---|---|---|---|
| 1K93(20) (x-ray) | 1.06 | 0.97 | |
| 1XFX(21) (x-ray) | 0.99 | 0.99 | |
| 1XFY(21) (x-ray) | 0.97 | 0.98 | |
| 1XFZ(21) (x-ray) | 0.99 | 0.98 | |
| EF-(0Ca-CaM) (MD) | 5906 ps | 0.95 | 0.90 |
| 9335 ps | 0.95 | 0.90 | |
| 12,150 ps | 0.94 | 0.90 | |
| EF-(2Ca-CaM) (MD) | 5016 ps | 0.98 | 0.93 |
| 7950 ps | 0.97 | 0.93 | |
| 12,262 ps | 0.98 | 0.92 | |
| EF-(4Ca-CaM) (MD) | 3529 ps | 1.00 | 0.91 |
| 4983 ps | 0.99 | 0.92 | |
| 5471 ps | 0.99 | 0.92 | |
| 11,084 ps | 1.01 | 0.91 | |
| 13,515 ps | 1.00 | 0.91 |
The MD fluctuations were predicted by the ENM for representative conformations extracted from the MD simulations. The snapshots' positions in the trajectories of EF–(0Ca-CaM), EF–(2Ca-CaM), and EF–(4Ca-CaM) are given in picoseconds.