TABLE 3.
Analysis of H-bond interactions
| H-bond |
Occupancy (%) |
||||
|---|---|---|---|---|---|
| Donor | Acceptor | WT 1 | WT 2 | T335N 1 | T335N 2 |
| B-Q552 side | A-I553 backbone | 16.24 | 16.16 | 0.02 | 0.00 |
| A-Q552 side | B-Q552 side | 4.64 | 5.49 | 2.20 | 0.64 |
| B-Q552 side | A-Q552 side | 3.80 | 9.24 | 0.36 | 0.02 |
| A-I553 backbone | B-Q552 side | 5.89 | 0.00 | 0.02 | 0.00 |
Computed occupancies (%) of the H-bonds occurring between the 2 monomers (A and B) and involving the P-Q loop. An AD–AA distance equal to 3 Å and an angle AD-H–AA equal to 150° were used as thresholds to define the presence of the H-bond.