TABLE 1.
Structural properties in the crystal (row 1), in the MD simulation of the native structure (row 2) and at the end of the refolding trajectories (rows 3–6)
| RMSDCα* (Å) | RMSDsc* (Å) | Rg (Å) | ρ* | %helix* | θ* (%) | |
|---|---|---|---|---|---|---|
| Crystal | – | – | 12.64 | 1.00 | 41 | 100 |
| Native | 1.44(0.22) | 2.53(0.20) | 12.70(0.20) | 0.84(0.01) | 42(4) | 94(3) |
| ALL† | 0.40(0.02) | 2.44(0.04) | 12.76(0.02) | 0.83(0.01) | 40(1) | 94(2) |
| SET1† | 2.43(0.02) | 5.74(0.05) | 12.98(0.02) | 0.50(0.01) | 10(3) | 28(6) |
| SET2† | 5.32(0.10) | 7.13(0.08) | 13.61(0.05) | 0.54(0.01) | 17(2) | 35(7) |
| SET3† | 2.33(0.07) | 3.82(0.07) | 13.11(0.05) | 0.73(0.01) | 43(2) | 98(2) |
*
The RMSD values, RMSDCα and RMSDsc, the native contacts content, ρ, and the native helix content, θ, are calculated with respect to the crystal structure. %helix represents the total helix content.
†
All the values are averaged over the last 100 ps of each trajectory; standard deviations are in parentheses.