PKa results

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The pKa was calculated for each CYS residues in the positive dataset (Structures A), and compared to those computed for those in the negative dataset (Negative dataset). Due to limitations in the method, relating specifically to CYS residues and their poor parameterisation, the computed pKa results were not significantly different between the groups.

A number of different parameters were experimented with, but the method failed to correctly calculate the pKa of CYS residues which had been determined experimenatlly and published in the literature.

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