Table 2.
List of native contacts in Beta3s
| 1st residue | 2nd residue | Strands | Location with respect to turn |
|---|---|---|---|
| Hydrogen bonds | |||
| Thr-1 O | H Gln-12 | 1-2 | Distal |
| Ile-3 H | O Trp-10 | 1-2 | Distal |
| Ile-3 O | H Trp-10 | 1-2 | |
| Asn-5 H | O Thr-8 | 1-2 | Proximal |
| Asn-5 O | H Thr-8 | 1-2 | Proximal |
| Lys-9 O | H Thr-20 | 2-3 | Distal |
| Tyr-11 H | O Ile-18 | 2-3 | Distal |
| Tyr-11 O | H Ile-18 | 2-3 | |
| Asn-13 H | O Thr-16 | 2-3 | Proximal |
| Asn-13 O | H Thr-16 | 2-3 | Proximal |
| Side-chain contacts | |||
| Thr-1 | Gln-12 | 1-2 | Distal |
| Trp-2 | Tyr-11 | 1-2 | Distal |
| Ile-3 | Gln-12 | 1-2 | Distal |
| Ile-3 | Trp-10 | 1-2 | Distal |
| Gln-4 | Lys-9 | 1-2 | Proximal |
| Asn-5 | Thr-8 | 1-2 | Proximal |
| Thr-8 | Trp-10 | 2-2 | |
| Trp-10 | Lys-17 | 2-3 | Distal |
| Trp-10 | Tyr-19 | 2-3 | Distal |
| Tyr-11 | Asn-13 | 2-2 | |
| Tyr-11 | Ile-18 | 2-3 | Distal |
| Gln-12 | Lys-17 | 2-3 | Proximal |
| Asn-13 | Thr-16 | 2-3 | Proximal |
| Asn-13 | Ile-18 | 2-3 | |
| Thr-16 | Ile-18 | 3-3 | |
| Ile-18 | Thr-20 | 3-3 | |
A hydrogen bond is defined as native contact if the O ⋯ H distance is smaller than 2.6 Å for more than 50% of the conformations saved during the first 100 ns of the 300-K simulation started from the folded state (Fig. 1A). An interaction between side chains of residues not adjacent in sequence is defined as a native contact if the average distance between geometrical centers is smaller than 6.7 Å.