Table 1:
Structural changes in L-amylin (L), DRI-amylin (DRI) and Hybrid Amylin models in terms of average root-mean-square deviation (RMSD, in Å), average solvent-accessible-surface-area (SASA, in Å2), number of mainchain hydrogen bonds, sidechain hydrogen bonds, number of hydrogen bonds involved in stacking and packing, and CC–interface distance dCC(Å).
| L | DRI | (4L-1D)*2 | (2L-1D-2L)*2 | (L/D)*2 | 5D*5L | (L/D)*(D/L) | |
|---|---|---|---|---|---|---|---|
| RMSD | 3.0 (0.9) | 3.7 (0.4) | 3.7 (0.5) | 5.0 (0.9) | 5.1 (1.1) | 3.8 (1.1) | 4.3 (0.4) |
| SASA | 17388 (856) | 17720 (587) | 17690 (629) | 17967 (534) | 19172 (1077) | 17428 (698) | 18370 (938) |
| dCC | 6.8 (0.2) | 7.4 (0.7) | 7.9 (0.3) | 10.4 (1.4) | 7.8 (0.4) | 8.7 (1.2) | 8.4 (0.7) |
| Number of Hydrogen Bonds | |||||||
| Backbone | 186 (6) | 175 (9) | 181 (8) | 160 (16) | 161 (13) | 189 (8) | 171 (6) |
| Sidechain | 51 (5) | 43 (6) | 47 (5) | 39 (5) | 31 (6) | 45 (6) | 35 (6) |
| Number of Interchain Hydrogen Bonds | |||||||
| Backbone | 185 (6) | 173 (10) | 177 (9) | 157 (17) | 151 (13) | 187 (9) | 167 (5) |
| Sidechain | 40 (4) | 36 (6) | 38 (5) | 30 (4) | 23 (5) | 38 (6) | 25 (5) |
| Hydrogen Bond Function | |||||||
| Intrachain | 12 (4) | 9 (3) | 13 (4) | 12 (3) | 18 (3) | 9 (3) | 14 (4) |
| Stacking | 217 (7) | 203 (11) | 211 (9) | 184 (19) | 170 (17) | 222 (12) | 188 (6) |
| Packing | 8 (1) | 6 (2) | 4 (2) | 3 (2) | 4 (2) | 3 (2) | 4 (2) |
The CC–interface distance dCC is the average of the Cα distances of residue pairs Ser29–Asn31 and Asn31–Ser29 measured for the middle layer.