Table 2. Initial and Average Heme Tilt Angle Calculated for CYP3A4 in Five Independent Membrane-Binding Simulationsa.
| run | initial tilt angle (deg) | avg tilt angle (deg) |
|---|---|---|
| Mem-1 | 55.2 | 75.9 (3.9) |
| Mem-2 | 33.9 | 69.1 (5.3) |
| Mem-3 | 51.9 | 72.9 (3.7) |
| Mem-4 | 59.9 | 74.4 (5.0) |
| Mem-5 | 81.0 | 68.7 (3.7) |
| avg | 72.2 (3.2) |
Averages were calculated from the last 40 ns of each simulation corresponding to the membrane-bound form of CYP3A4. Standard deviations are given in parentheses.