TABLE 8.
Average relative energy (to the WWWW state) and the corresponding standard deviations of the different states defined by filling the four binding sites with waters or sodium ions
| Configuration | No. of samples | Average energy relative to WWWW | SE in 〈E〉 |
|---|---|---|---|
| WWWW | 208,000 | 0 | 0.2 |
| WIWW | 191,100 | 4 | 0.2 |
| WWIW | 190,000 | 5 | 0.2 |
| IWWI | 201,000 | 5 | 0.2 |
| IWWW | 197,700 | 7 | 0.2 |
| WWWI | 201,000 | 7 | 0.2 |
| IWIW | 192,000 | 8 | 0.2 |
| WIWI | 200,000 | 10 | 0.2 |
| WWII | 203,000 | 16 | 0.2 |
| IIWI | 202,000 | 20 | 0.2 |
| IIWW | 195,000 | 20 | 0.2 |
| WIIW | 187,000 | 21 | 0.2 |
| IWII | 202,000 | 25 | 0.2 |
| IIIW | 190,000 | 30 | 0.2 |
| WIII | 201,000 | 36 | 0.2 |
| IIII | 191,000 | 50 | 0.2 |
States are ordered according to their relative stability. The number of points used for the average of each state is shown (see text). Both average energies and their associated SEs are in kcal/mol.