TABLE 2.
RMS deviations from x-ray structures
| RMSD [Å] Fitted to conformation
|
||||
|---|---|---|---|---|
| Simulation
|
Subunit
|
O
|
C
|
H-C
|
| AS | βTP | 4.4 | 2.3 | 3.5 |
| BS | βTP | 3.9 | 2.8 | 2.8 |
| CS | βTP | 4.4 | 3.3 | 3.2 |
| DS | βE | 4.4 | 3.6 | 4.4 |
| βTP | 3.6 | 0.0 | 2.9 | |
| βE | 0.0 | 3.6 | 1.8 | |
Root mean square deviations (using backbone atom positions of residues 9–126 and 129–464) of averaged final simulation structures from the three β-x-ray conformations, i.e., open (O), closed (C), and half-closed (H-C). The last two lines give the deviations of the respective x-ray β-conformations from each other.