TABLE 5.
The probability of finding the Cl− ions in a detained state, in which an ion is within 6 Å of the terminal group hydrogens of the N-terminus, arginine, or lysine, or the hydrogen from the OH group of Tyr-50, calculated over the simulation MD_E22p
| Residue | Probability | Detainment energy (kcal/mol) |
|---|---|---|
| Arg-2 | 0.09 | −0.54 |
| Tyr-50 | 0.06 | −0.28 |
| Lys-54 | 0.08 | −0.46 |
| Arg-80 | 0.23 | −1.20 |
| Arg-87 | 0.11 | −0.67 |
Only residues associated with the protein during >5% of the simulation time, or discussed in the text, are included in the table. A table that details the interactions with all residues is given in the Supplementary Material.