Table 3. Inventory of interactions between WT St_βIB1 and a POPC:POPE bilayer.
Hydrophobic contacts are given as average number of contacts per frame. Hydrogen bonds and cation-π occupancies are reported as percentages. Residues in bold indicate hydrogen bonds involving the amino acid backbone. Underlined residue names indicate hydrogen bonds involving the ethanolamine headgroup.
| SSE | Residue | R1 | R2 |
|---|---|---|---|
| Hydrogen bonds (%) | |||
| β2α2 | C51 | 99.8 | 57.9 |
| C53 | 17.2 | 19.7 | |
| S56 | 99.7 | 99.8 | |
| T58 | 40.6 | 41.8 | |
| R59 | 32.2 | 22.1 | |
| β5α5 | N169 | 29.8 | 12.9 |
| β6α6 | R200 | 12.4 | 49.3 |
| D201 | 80.5 | 85.4 | |
| D202 | 58.9 | 65.7 | |
| β7α7 | D229 | 29.0 | 13.1 |
| K230 | 68.2 | 60.6 | |
| α7 | E231 | 33.5 | 36.3 |
| S232 | 56.4 | 37.5 | |
| S233 | 40.5 | 40.0 | |
| E235 | 40.8 | 34.4 | |
| α8 | Y249 | 76.1 | 84.8 |
| R252 | 85.4 | 81.5 | |
| E259 | 27.4 | 32.5 | |
| R260 | 30.5 | 36.2 | |
| Hydrophobic contacts (avg. contact per frame) | |||
| β2α2 | P50 | 0.1 | 0.1 |
| C51 | 1.2 | 0.8 | |
| C53 | 0.7 | 0.4 | |
| F54 | 1.4 | 1.3 | |
| R55 | 1.0 | 0.8 | |
| β6α6 | I194 | 1.0 | 1.1 |
| T195 | 1.1 | 1.2 | |
| C197 | 0.7 | 0.6 | |
| L198 | 1.5 | 1.7 | |
| P199 | 1.6 | 1.5 | |
| α7 | K230 | 1.3 | 1.2 |