Table 1.
Parameter | X-ray | RF | P3M | |
Total surface | [A2] | 4865.2 | 4947.4 | 5113.2 |
Polar surface | [A2] | 2996.1 | 3028.7 | 3244.1 |
[%] | 61.6 | 61.1 | 63.4 | |
Nonpolar surface | [A2] | 1869.2 | 1918.7 | 1869.1 |
[%] | 38.4 | 39.0 | 36.6 |
Polar (O and N atoms), nonpolar (C atoms) and total (polar plus nonpolar) accessible area calculated as the sum of area for the corresponding atoms and its percentage. X-ray, crystallographic structure; RF and P3M, averaged values during the RF or P3M simulations (interval 500–2000 psec).