Table 2: Total energies of the complexes and fitness function values of bis(adenosine)-5′-tetraphosphate with ADK and mutated ADK.

MutationTotal energy of the complexFitness function value

Without any mutation Arg138 and Arg175−135.48369.29
Cav138, Arg175−112.32968.08
NCav138, Arg175−147.65190.30
sArg138, Arg175−102.35897.74
Arg138, Cav175−128.85568.08
Arg138, NCav175−127.47293.76
Arg138, sArg175−131.50696.24