Table 2. Results of thermodynamic integration calculations to test Rosetta predictions for better binding non-canonical mutations.
Left row lists the initial residue starting points. Top row header shows the non-canonical residue mutation identity. Binding energy change units are kcal/mol. The most significant energy changes are underlined.
| DPP | IGL | 004 | D4P | NAL | 26P | HSE | DAB | ALC | ABA | |
|---|---|---|---|---|---|---|---|---|---|---|
| V22 | -1.24 | -2.84 | -0.51 | -1.20 | ||||||
| F23 | -0.61 | +1.21 | -1.12 | |||||||
| F26 | -1.6 | |||||||||
| D27 | -4.25 | -3.72 | ||||||||
| F30 | +1.01 | +2.18 | ||||||||
| S38 | -0.35 | |||||||||
| F40 | +2.81 | +3.22 | ||||||||
| W43 | -1.05 | -1.01 | -0.89 | +0.35 | ||||||
| T44 | -1.15 | -3.70 | ||||||||
| Y45 | +0.97 | -0.49 | +1.11 | |||||||
| F52 | +1.37 | +0.50 |