Table 2 Size, box dimensions and number of damped configurations of the two simulated systems.
Simulation system | Wild-type | Trp150Ala |
|---|---|---|
Total atoms | 43358 | 43396 |
Protein atoms | 4180 | 4152 |
Amino acids | 268 | 268 |
Water molecules | 13058 | 13080 |
Cl- ions | 4 | 2 |
Box side X (Å) | 76 | 76 |
Box side Y (Å) | 93 | 93 |
Box side Z (Å) | 61 | 61 |
Configurations dumped | 20200 | 20200 |