Table 3. Average Energy of Snapshots Falling in the Different Peak Regions Populated in the Energy–rmsd Space of the Src SH2 Complexes.
| complexes | rmsda range (A) | E̅T (kcal/mol) | σETb (kcal/mol) | populationc |
|---|---|---|---|---|
| SH2–pYEEI | 0.42 to 1.25 | –73779.0 | 132.0 | 231 461 |
| 1.25 to 1.96 | –73776.2 | 132.4 | 168 539 | |
| SH2–cpYEEI | 0.46 to 1.08 | –73742.0 | 131.9 | 93 600 |
| 1.08 to 1.58 | –73741.2 | 132.4 | 281 492 | |
| 1.58 to 2.32 | –73740.2 | 132.4 | 24 908 | |
| SH2–fpYEEI | 0.45 to 1.08 | –73756.6 | 132.8 | 170 977 |
| 1.08 to 1.38 | –73752.7 | 132.5 | 164 773 | |
| 1.38 to 1.83 | –73750.0 | 132.5 | 52 797 | |
| 1.83 to 2.50 | –73749.2 | 133.1 | 11 453 |
a
The rmsd range is estimated for the peak regions.
b
σ is the energy standard deviation.
c
Number of snapshots in the peak region.