Table 4 Pair energies in peptide position 2
From: Peptide binding to HLA-DP proteins at pH 5.0 and pH 7.0: a quantitative molecular docking study
DP chain | position | aa | peptide position | aa | Etotal | Eatr | Erep | Esol | Ehbnd | Epair |
|---|---|---|---|---|---|---|---|---|---|---|
A | 9 | Tyr | 2 | His | −0.49 | −0.69 | 0 | 0.59 | −0.39 | 0 |
A | 54 | Phe | 2 | His | −0.16 | −0.25 | 0 | 0.09 | 0 | 0 |
B | 76 | Met | 2 | His | −0.57 | −0.63 | 0 | 0.06 | 0 | 0 |
B | 79 | His | 2 | His | −1.45 | −2.45 | 0.03 | 1.13 | 0 | −0.16 |
B | 80 | Asn | 2 | His | −1.94 | −1.62 | 0 | 1.73 | −1.95 | −0.10 |
B | 83 | Leu | 2 | His | −0.14 | −0.19 | 0 | 0.05 | 0 | 0 |
sum | −4.75 | −5.83 | 0.03 | 3.65 | −2.34 | −0.26 |