Table 3.
The calculated per-residue energy contributions (kJ/mol); in parenthesis is standard deviation
| Residue | MM | Polar | Non-polar | ΔGbind |
|---|---|---|---|---|
| hACE2 | ||||
| ASN33 | − 6.16(0.19) | 3.94(0.18) | − 0.92(0.03) | − 3.13(0.12) |
| HIS34 | − 10.35(0.20) | 6.92(0.17) | − 1.79(0.04) | − 5.21(0.17) |
| GLU37 | − 8.79(0.70) | 6.6(0.44) | − 0.39(0.03) | − 2.55(0.36) |
| ASP38 | − 6.43(0.44) | 1.56(0.32) | − 0.17(0.01) | − 5.03(0.22) |
| PRO389 | − 2.81(0.07) | 0.5(0.02) | − 0.45(0.04) | − 2.77(0.11) |
| ARG393 | − 7.65(0.35) | 3.16(0.22) | − 0.46(0.02) | − 4.94(0.23) |
| spike RBD | ||||
| ARG403 | − 11.37(0.51) | 10.56(0.43) | − 2.08(0.05) | − 2.88(0.24) |
| TYR505 | − 7.29(0.23) | 2.18(0.11) | − 1.41(0.04) | − 6.50(0.22) |