Table VII.
The heavy atom RMSD and the scores of the lowest-energy conformation for all 21 tripeptides KXK
| Amino acid X (KXK)a | RMSD (Å) | Energy (kcal/mol) |
|---|---|---|
| ALA | 0.42 | −66.73 |
| ARG | 0.74 | −68.59 |
| ASN | 0.98 | −70.49 |
| ASP | 1.04 | −66.07 |
| CYS | 0.67 | −68.88 |
| GLN | 0.63 | −75.01 |
| GLU | 1.28 | −67.75 |
| GLY | 0.50 | −64.18 |
| HIS(D) | 0.83 | −72.97 |
| HIS(E) | 0.64 | −73.40 |
| HIS(P) | 0.82 | −69.30 |
| ILE | 0.39 | −70.29 |
| LEU | 0.85 | −51.07 |
| LYS | 0.69 | −77.02 |
| MET | 0.58 | −71.51 |
| PHE | 0.78 | −73.04 |
| SER | 0.68 | −64.60 |
| THR | 0.78 | −71.21 |
| TRP | 1.66 | −52.79 |
| TYR | 0.81 | −72.20 |
| VAL | 0.58 | −71.42 |
aHistidine was modeled in its three physiologically relevant states, delta protonated (D), epsilon protonated (E) and doubly protonated (P).