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∆∆G of (in kcal/mol) of deprotonation* of H12 in the KDEL-bound and protonation** of H12 in apo state under different conditions.
| Condition | Run 1 | Run 2 | Run 3 |
|---|---|---|---|
| Short H-bond imposed | 3.555 | 3.787 | 3.156 |
| No H-bond restraint | 1.992 | 1.996 | 2.176 |
| H90 (control—no restraint) | 0.847 | ||
| H11 (control— no restraint) | 0.435 |
*To or from** a neutral histidine with the proton on the δ carbon (HID).
