Table 1.
Average values of radius of gyration Rg, rigid-core Cα RMSD, fraction of native torsion angles nt and fraction of secondary structure along the sequence for the OPEP MD simulations at 300 K, 325 K and 350 K. For T=300 K the reported data in parenthesis correspond to the AA simulations. Errors correspond to standard deviation.
CV | T=300 K | T=325 K | T=350 K | |
---|---|---|---|---|
Rg (Å) | 16.0 ± 0.1 (16.3 ± 0.1) | 16.0 ± 0.2 | 16.3 ± 0.1 | |
ℳ | RMSD (Å) | 2.5 ± 0.7 (3.0 ± 0.5) | 4.4 ± 0.6 | 4.4 ± 0.3 |
nt | 0.70 ± 0.03 (0.85 ± 0.01) | 0.71 ± 0.01 | 0.70 ± 0.02 | |
sec. structure | 0.44 ± 0.02 (0.65 ± 0.01) | 0.44 ± 0.02 | 0.41 ± 0.02 | |
Rg (Å) | 17.4 ± 0.1 (18.0 ± 0.1) | 17.3 ± 0.1 | 17.4 ± 0.1 | |
ℋ | RMSD (Å) | 5.9 ± 0.7 (3.4 ± 0.3) | 5.8 ± 0.3 | 5.8 ± 0.2 |
nt | 0.71 ± 0.02 (0.86 ± 0.01) | 0.69 ± 0.01 | 0.69 ± 0.01 | |
sec. structure | 0.42 ± 0.03 (0.52 ± 0.02) | 0.39 ± 0.02 | 0.40 ± 0.02 |