Table 3. Average helicoidal parameters and standard deviations (in parentheses) calculated for the different backbone sub-states from MD simulations (MD) of free B-DNA and crystallographic data (Cr) of protein–B-DNA complexes (all values in degrees).
| (ε–ζ)/α/β/γ | MD roll | Cr roll | MD twist | Cr twist |
|---|---|---|---|---|
| BI/g–/t/g+ | –0.4 (6) | 4.9 (17) | 34.9 (5) | 31.4 (9) |
| BI/g+/t/g– | 4.4 (5) | 4.4 (8) | 31.6 (4) | 30.2 (6) |
| BI/t/t/t | 5.1 (5) | 4.2 (7) | 30.9 (4) | 28.3 (6) |
| BI/g+/t/t | – | –1.7 (6) | – | 30.4 (3) |
| BI/g–/g+/t | –1.4 (5) | –1.5 (7) | 28.6 (5) | 27.4 (5) |
| BII/g+/t/t | –9.2 (6) | –5.7 (7) | 40.8 (3) | 35.8 (4) |
| BII/g+/t/g+ | –5.2 (6) | – | 35.6 (3) | – |