Table 1.

Data from the 60-nsec control run of the WT, the H(H58)A, the H(H58)W, and the S(H52)A mutant of FITC-E2

	WT	H(H58)A	H(H58)W	S(H52)A
Cα-RMSD (Å )	2.5 ± 0.2	3.4 ± 0.3	3.2 ± 0.2	3.1 ± 0.2
rFA (Å )	42.6 ± 0.7	42.5 ± 0.6	41.2 ± 0.6	42.7 ± 0.6
dcm (Å )	5.3 ± 0.3	5.2 ± 0.3	5.1 ± 0.3	5.4 ± 0.2
Qnative	0.91 ± 0.05	0.97 ± 0.02	0.93 ± 0.03	0.82 ± 0.03
EIE (kcal/mol)	−48.7 ± 4.6	−49.9 ± 4.2	−50.7 ± 3.5	−50.6 ± 3.8

All values were averaged over the second third of the control run. r_FA is the distance between the two atoms pulled apart in the forced unbinding simulations; d_cm is the distance between the center of mass of fluorescein and the binding pocket; Q_native is the fraction of native antibody–fluorescein contacts; EIE is the effective antibody-fluorescein interaction energy (see Materials and Methods for the exact definitions).