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Electrostatic energy estimations under the Tripos force field (Kcal/mol).
| Species | Pag | Pan | PagPan |
|---|---|---|---|
| h | –22 | >0 to –34 | –35 |
| m | –27 | >0 to –17 | –20 |
| e | –27 | >0 to –24 | –34 |
| c | –24 | >0 to –17 | –30 |
The negative values within the energy ranges reflect poses with hydrogen bonds. In the first and second row the differences between Pag and Pan are most significant.
