Table 2. Rotational and translational entropies in k B units for the binding of 20 tripeptides to OppA protein.
In parentheses values computed using the histogram method are reported. The average nearest-neighbor distance (in Å for translations and in rad for rotational distances) is reported in Av. dist. columns.
| peptide | Rot. entropy | Av. dist. | Transl. entropy | av. dist. |
|---|---|---|---|---|
| KAK | −8.17 (-8.44) | 0.017 | −8.81 (-8.84) | 0.04 |
| KCK | −8.73 (-8.74) | 0.014 | −9.03 (-9.00) | 0.04 |
| KDK | −8.34 (-8.45) | 0.016 | −9.11 (-9.14) | 0.03 |
| KEK | −8.76 (-8.73) | 0.014 | −9.17 (-9.17) | 0.03 |
| KFK | −8.83 (-8.90) | 0.014 | −9.10 (-9.17) | 0.03 |
| KGK | −8.09 (-8.33) | 0.018 | −8.40 (-8.56) | 0.04 |
| KHK | −8.85 (-8.94) | 0.013 | −9.31 (-9.29) | 0.03 |
| KIK | −7.62 (-8.01) | 0.020 | −7.98 (-8.22) | 0.05 |
| KKK | −8.99 (-8.98) | 0.013 | −9.36 (-9.26) | 0.03 |
| KLK | −8.04 (-8.08) | 0.018 | −7.92 (-8.16) | 0.05 |
| KMK | −8.68 (-8.77) | 0.014 | −9.14 (-9.15) | 0.03 |
| KNK | −8.40 (-8.48) | 0.016 | −9.04 (-8.98) | 0.04 |
| KPK | −8.55 (-8.64) | 0.015 | −9.28 (-9.26) | 0.03 |
| KQK | −8.68 (-8.78) | 0.015 | −9.12 (-9.11) | 0.03 |
| KRK | −9.00 (-8.89) | 0.013 | −9.64 (-9.48) | 0.03 |
| KSK | −8.30 (-8.53) | 0.016 | −8.86 (-8.84) | 0.04 |
| KTK | −8.63 (-8.82) | 0.015 | −8.98 (-8.98) | 0.04 |
| KVK | −8.86 (-8.90) | 0.014 | −9.33 (-9.16) | 0.03 |
| KWK | −8.90 (-8.92) | 0.013 | −9.27 (-9.17) | 0.03 |
| KYK | −8.71 (-8.76) | 0.014 | −8.90 (-8.85) | 0.04 |