Table 2.
The converged values for various structural parameters (RMSD from the starting structure, Rg, and percentage of NSASA) extracted from the last 500 ps of the 3 ns simulations
| Oligomeric status | Simulation | RMSD (Å) | Rg (Å) | NSASA (%) | Average BF (Å2) |
|---|---|---|---|---|---|
| Monomer | E1 | 1.41 ± 0.09 | 17.57 ± 0.03 | 54.15 ± 0.70 | 14 ± 18 |
| E2 | 1.38 ± 0.09 | 17.27 ± 0.77 | 55.30 ± 0.56 | 12 ± 15 | |
| E3 | 2.13 ± 0.10 | 17.74 ± 0.04 | 53.01 ± 0.50 | 24 ± 47 | |
| E4 | 2.38 ± 0.13 | 17.65 ± 0.79 | 54.64 ± 0.65 | 22 ± 49 | |
| Dimer | E1 | 1.61 ± 0.11 | 25.22 ± 0.06 | 53.85 ± 0.30 | 17 ± 16 |
| E2 | 1.65 ± 0.08 | 25.11 ± 1.13 | 54.31 ± 0.29 | 20 ± 21 | |
| E3 | 2.43 ± 0.12 | 25.61 ± 0.08 | 54.41 ± 0.33 | 29 ± 91 | |
| E4 | 1.65 ± 0.09 | 25.23 ± 1.13 | 54.65 ± 0.21 | 22 ± 29 | |
| Tetramer | E1 | 1.54 ± 0.08 | 29.07 ± 0.03 | 52.17 ± 0.25 | 18 ± 17 |
| E2 | 1.72 ± 0.09 | 28.69 ± 1.28 | 52.59 ± 0.26 | 19 ± 20 | |
| E3 | 2.37 ± 0.05 | 29.48 ± 0.04 | 52.79 ± 0.28 | 31 ± 75 | |
| E4 | 1.83 ± 0.08 | 28.78 ± 1.29 | 53.68 ± 0.38 | 21 ± 30 |
Standard deviations (SD) are provided for each of the parameters. Also depicted are the computed BF values averaged over all the residues of the protein. The large SD values for computed average BF values are a result of the presence of specific loop regions with very high BF values.