*2.2. Hydrogen Bonding in YqhD Enzyme*

Inter-monomer and interdomain hydrogen bonds were calculated in the crystal structure and during the simulations of YqhD bound to NADP/H. Hydrogen bonds were calculated using a distance between acceptor and hydrogen donor of 3.5 Å and an angle of <30◦ among acceptor, donor, and hydrogen as criteria. The dimer has ~8 inter-monomer hydrogen bonds, and monomers A and D have ~7 interdomain hydrogen bonds during the simulations (averaging over data collected every 10 ps). The hydrogen bonds discussed below are present for a cumulative total of >30% of the time points analyzed in the trajectories.
