Table 1.
N: number of populated microstates at three different pH values (40 ns long CpHMD trajectories, ASR with 13-cis retinal) (98) #1 to #8: probabilities of the 8 most probable protonation microstates. Note that proton positions are considered indistinguishable in protonated ASP and GLU residues, as well as in deprotonated HIS.
| pH | N | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 |
|---|---|---|---|---|---|---|---|---|---|
| 3.5 | 492 | 0.31 | 0.13 | 0.08 | 0.06 | 0.05 | 0.04 | 0.03 | 0.02 |
| 5.5 | 3600 | 0.03 | 0.03 | 0.03 | 0.02 | 0.01 | 0.01 | 0.01 | 0.01 |
| 7.5 | 1161 | 0.08 | 0.07 | 0.06 | 0.06 | 0.05 | 0.04 | 0.03 | 0.03 |