TABLE 1.

Occurrence of H-bonds in the deoxy Hbs during the simulations

	αδ	αbckbn	βδ	βbckbn
HbA	75	82	78	82
Hb Duarte	77	82	78	68

Probability (in %) over 12,000 MD steps for the occurrence of H-bonds in the deoxy Hbs (HbA and Hb Duarte). α_δ and α_bckbn denote the H-bonds involving N_δ and N_bckbn in the α-chains, respectively, and β_δ and β_bckbn refer to the analogous H-bonds in the β-chains. The criteria for labeling a H-bond between A and B are r_AB < 3.5 Å and θ_AHB < 30°.