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ROSIE pKa calculation issue

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ROSIE pKa calculation issue



I have submitted a pdb file for pka calculation. I have tried twice now, and the issue is when I receive the "completed" job. The protein of interest is 622 residues, but ROSIE only completes the pKa calculation for titratable residues ending at residue 422. So I am essentially missing the last third of my titratable residues. Is there something I should be doing differently when submitting my pdb? All heteroatoms, waters are still present when submitting the file. It is also a heterotetramer in the ASU, should I get rid of the other subunits in the pdb file?





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Mon, 2020-06-15 12:12