Table 2. Average Hydrogen Bonds, Sidechain Contacts, and Interaction Energies between Two Monomeric CTDs for the last 10 ns.
| system | hydrogen bondsa | sidechain contactb | interaction energy (kcal/mol) |
|---|---|---|---|
| wild-type (146−231) | 8.7 ± 1.9 | 26.9 ± 5.9 | −131.8 ± 10.2 |
| wild-type (151−231) | 7.0 ± 1.5 | 22.0 ± 3.0 | −87.9 ± 9.1 |
| Trp184Ala (146−231) | 4.2 ± 1.2 | 19.2 ± 4.1 | −85.4 ± 7.3 |
| Met185Ala (146−231) | 8.2 ± 2.2 | 24.9 ± 3.3 | −90.9 ± 10.2 |
| Gln155Asn (146−231) | 4.0 ± 2.2 | 15.6 ± 4.7 | −62.3 ± 14.0 |
| Glu159Asp (146−231) | 4.7 ± 2.1 | 19.3 ± 3.0 | −63.5 ± 8.4 |
a
Hydrogen bond is identified if the distance between donor D and acceptor A is ≤3.5 A and the angle D−H···Å is ≤120°.
b
Side-chain contact is defined if the center of mass distance between two side chains is less than 6.5 Å.