Table 2.
Hydrogen bonds found in the last 3-ns of the simulation
| Donor | Acceptor | Distance (Å) ± SD | Occupancy (%) |
|---|---|---|---|
| Arg908-NH | Gln350-O | 2.916 (0.12) | 99.87 |
| Tyr341-OH | Gln911-O | 2.838 (0.17) | 99.27 |
| Gln350-NH | Arg908-O | 2.907 (0.13) | 99.20 |
| Ile929-NH | Lys357-O | 2.918 (0.15) | 98.53 |
| Asn343-NH | Gly959-O | 2.994 (0.16) | 97.73 |
| Ser360-NH | Glu904-O | 2.841 (0.12) | 96.83 |
| Gln911-NE2-HE21 | Ser337-O | 2.954 (0.16) | 96.10 |
| Arg908-NH2-HH22 | Tyr358-O | 2.969 (0.16) | 92.73 |
| Asn343-ND2-HD21 | Thr885-O | 3.063 (0.18) | 89.57 |
| Phe352-NH | Gly906-O | 3.077 (0.18) | 87.43 |
| Gln911-NH | Gln350-OE1 | 3.034 (0.20) | 79.33 |
| Thr349-OG1-HG1 | Glu907-OE1 | 2.697 (0.13) | 69.90 |
| Ser361-NH | Glu904-O | 3.112 (0.20) | 69.37 |
| Ile917-NH | Ser337-O | 3.044 (0.17) | 51.27 |
| Thr349-OG1-HG1 | Glu907-OE2 | 2.703 (0.18) | 24.33 |
The distance cut-off was 3.5 Å and angle cut-off was 120°.