TABLE 6.
Helicoidal parameters for the PX molecules
| PX55
|
PX65
|
PX75
|
||||
|---|---|---|---|---|---|---|
| Parameter | Helix1 | Helix2 | Helix1 | Helix2 | Helix1 | Helix2 |
| Shift (Å) | 0.04 (0.7) | −0.03 (0.6) | −0.02 (0.7) | 0.00 (0.8) | 0.05 (1.0) | 0.01 (0.4) |
| Slide (Å) | −0.08 (0.6) | −0.08 (0.4) | −0.05 (0.8) | −0.07 (0.7) | −0.1 (0.6) | −0.09 (0.5) |
| Rise (Å) | 3.50 (0.4) | 3.46 (0.4) | 3.53 (0.6) | 3.57 (0.4) | 3.5 (0.4) | 3.4 (0.3) |
| Tilt (°) | −.58 (5.3) | −0.30 (3.6) | −0.25 (5.0) | 0.64 (4.3) | −2.8 (6.2) | −0.04 (3.4) |
| Roll (°) | 3.6 (12.1) | 3.99 (7.7) | 2.08 (9.8) | 3.34 (11.9) | 4.3 (12.1) | 3.9 (9.7) |
| Twist (°) | 33.5 (7.3) | 32.8 (5.9) | 32.10 (5.3) | 31.7 (7.4) | 30.7 (7.8) | 32.39 (6.9) |
For calculation purposes each PX molecules was considered as split into its two double helix. The data were averaged over the last 400 ps of the 3 ns MD runs. The standard deviation is shown in parenthesis.