Table 1. The six selected protonation states which satisfy Nwater < 8 and RMSF < 0.5 Å in all three trajectories.
| NH+ | Symbol | Site I | Site II | Site III | |||
|---|---|---|---|---|---|---|---|
| Glu779 | Asp808 | Glu327 | Asp804 | Asp926 | Glu954 | ||
| 3 | 3[EEE] | + | − | + | − | − | + |
| 3[DEE] | − | + | + | − | − | + | |
| 3[EDE] | + | − | − | + | − | + | |
| 3[02E] | − | − | + | + | − | + | |
| 4 | 4[E2E] | + | − | + | + | − | + |
| 4[022] | − | − | + | + | + | + | |
Each symbol in column 2 represents a specific protonation state. The first number represents the number of protonated acidic residues, NH+, and the number in parenthesis is an indexing number of given NH+. The + and − sign refer to protonated and deprotonated states, respectively.