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Decomposition of binding energy on per residue in new binding site basis on INT-HA1ruz under acidic conditions.
| Residue | ΔE vdw (kcal mol−1) | ΔE ele (kcal mol−1) | ΔE sol (kcal mol−1) | ΔE total (kcal mol−1) |
|---|---|---|---|---|
| Lys278(HA1) | −1.07 | −0.63 | 0.72 | −0.98 |
| Ser289(HA1) | −1.58 | 0.06 | 0.91 | −0.62 |
| Leu290(HA1) | −1.72 | −0.78 | 1.05 | −1.45 |
| Pro291(HA1) | −2.03 | −0.11 | 0.34 | −1.80 |
| Pro304(HA1) | −1.43 | 0.14 | −0.10 | −1.39 |
| Ile55(HA2) | −0.58 | −0.28 | 0.47 | −0.39 |
| Glu56(HA2) | −1.03 | 0.35 | −0.11 | −0.79 |
| Thr60(HA2) | −0.98 | −0.07 | 0 | −1.06 |
