Table 2. Characterizations of charge and H-bond properties.
Enzyme | SxxK Charge | ExxLN Charge | Ω-loop Charge | Total Charge | Total HB Energy | Number of HB | Avg. HB Energy |
G | 1 | −2 | −2 | −3 | −1631.3 | 559 | −2.9 |
TEM-1 | 1 | −2 | −4 | −5 | −1609.6 | 513 | −3.1 |
NMC-A | 1 | −2 | −3 | 1 | −1588.3 | 520 | −3.1 |
SME-1 | 1 | −2 | −1 | 7 | −1728.4 | 550 | −3.1 |
PSE-4 | 1 | −2 | −2 | −4 | −1548.0 | 529 | −2.9 |
TEM-52 | 1 | −2 | −4 | 1 | −1590.9 | 557 | −2.9 |
L2 | 1 | −2 | −1 | 2 | −1534.6 | 528 | −2.9 |
SHV-2 | 1 | −2 | −3 | 1 | −1633.2 | 539 | −3.0 |
SHV-1 | 1 | −2 | −3 | 1 | −1570.7 | 532 | −3.0 |
MFO | 1 | −2 | −2 | −6 | −1503.0 | 507 | −3.0 |
PC1 | 1 | −2 | 2 | 15 | −1559.3 | 495 | −3.2 |
BS3 | 1 | −2 | −4 | −5 | −1669.1 | 522 | −3.2 |
Average | 1 | −2 | −2.3 | 0.4 | −1597.2 | 529.3 | −3.0 |
CV 1 | 0.0% | 0.0% | 76.1% | 1430.7% | 3.9% | 3.7% | 3.8% |
Coefficient of variation = standard deviation/mean * 100.