Histidine protonation state combinations considered in this work. Altered protonation states are shown in bold. The corresponding groups and names of the states are also shown.
| Cys145 | His41 | His163 | His164 | His172 | Name | Group |
|---|---|---|---|---|---|---|
| C | HE | HE | HD | HE | HE41-HD164 | 1–3 |
| CD | HP | HE | HD | HE | CD145-HP41-HD164 | 1 |
| CD | HE | HE | HP | HE | CD145-HE41-HP164 | 1 |
| C | HP | HE | HE | HE | HP41-HE164 | 2 |
| C | HE | HE | HE | HE | HE41-HE164 | 2 |
| C | HE | HE | HP | HE | HE41-HP164 | 2 |
| C | HD | HE | HD | HE | HD41-HD164 | 2 |
| C | HD | HE | HE | HE | HD41-HE164 | 2 |
| C | HE | HP | HD | HE | HE41-HP163-HD164 | 3 |
| C | HE | HE | HD | HD | HE41-HD164-HD172 | 3 |
| C | HE | HE | HD | HP | HE41-HD164-HP172 | 3 |
| C | HD | HP | HE | HE | HD41-HP163-HE164 | 3 |