Table 2. Hydrogen bond occupations of sucrose/WT, maltose/WT, sucrose/MT and maltose/MT complexes from the 65–85 ns trajectories.
| System | DONOR | ACCEPTORH | Occupancy* (%) |
|---|---|---|---|
| res@atom | res@atom | ||
| Sucrose/WT complex | D81@OD2 | 1GA563@H4O | 92.71 (s) |
| D81@OD1 | 1GA563@H3O | 85.21 (s) | |
| H347@ND1 | 0CU564@H1O | 19.89 (w) | |
| D348@OD2 | 0CU564@H4O | 18.99 (w) | |
| D348@OD2 | 1GA563@H3O | 71.25 (m) | |
| D348@OD1 | 1GA563@H2O | 65.28 (m) | |
| D348@OD1 | 0CU564@H3O | 55.02 (m) | |
| D348@OD2 | 1GA563@H2O | 42.73 (w) | |
| D348@OD2 | 0CU564@H3O | 34.13 (w) | |
| 1GA563@O4 | R413@HH11 | 82.2 (s) | |
| 0CU564@O4 | Y227@HH | 77.73 (s) | |
| 0CU564@O3 | D348@H | 15.24 (w) | |
| Maltose/WT complex | D81@OD1 | 0GA565@H6O | 88.81 (s) |
| D81@OD2 | 0GA565@H4O | 21.69 (w) | |
| D223@OD2 | 0GA565@H4O | 82.91 (s) | |
| D348@OD1 | 0GA563@H2O | 99.75 (s) | |
| D348@OD1 | 4GA564@H3O | 99.00 (s) | |
| 4GA564@O2 | K312@HZ2 | 17.64 (w) | |
| 0GA565@O2 | R221@HH22 | 63.47 (m) | |
| 0GA565@O2 | H347@HE2 | 20.94 (w) | |
| Sucrose/MT complex | D81@OD1 | 1GA563@H4O | 74.36 (m) |
| D81@OD1 | 1GA563@H3O | 71.41 (m) | |
| D81@OD2 | 1GA563@H4O | 49.28 (w) | |
| D81@OD2 | 1GA563@H3O | 11.04 (w) | |
| D348@OD1 | 0CU564@H4O | 15.94 (w) | |
| D348@OD2 | 0CU564@H4O | 13.24 (w) | |
| 1GA563@O4 | Q399@HE21 | 15.64 (w) | |
| 1GA563@O4 | R413@HH12 | 64.22 (m) | |
| Maltose/MT complex | D81@OD2 | 0GA565@H6O | 80.51 (s) |
| D81@OD1 | 0GA565@H4O | 58.22 (m) | |
| D81@OD2 | 0GA565@H4O | 57.27 (m) | |
| Q191@OE1 | 0GA565@H6O | 14.99 (w) | |
| E286@OE2 | 4GA564@H2O | 39.03 (w) | |
| D348@OD2 | 0GA565@H2O | 98.72 (s) | |
| D348@OD1 | 0GA565@H3O | 88.81 (s) | |
| D348@OD2 | 0GA565@H3O | 15.74 (w) | |
| Q399@OE1 | 4GA564@H6O | 10.14 (w) | |
| 0GA564@O2 | H227@HE2 | 88.48 (s) | |
| 4GA564@O6 | K254@HZ1 | 50.62 (m) | |
| 0GA565@O4 | R413@HH12 | 81.01 (s) |
*Only hydrogen bonds with the occupations of more than 10% are shown: w = weak hydrogen bond, m = medium hydrogen bond, and s = strong hydrogen bond.