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pKa missing for N-ter sidechain #137

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shaoqx opened this issue Nov 10, 2021 · 2 comments
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pKa missing for N-ter sidechain #137

shaoqx opened this issue Nov 10, 2021 · 2 comments

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@shaoqx
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shaoqx commented Nov 10, 2021 •
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I have a HIS on the N-ter and the pKa for the HIS sidechain is missing in the PROPKA3 output. I tested truncate the chain and make a intrachain HIS becomes the N-ter HIS. PROPKA3 give pKa for the former case and not the latter case.

Here are testing pdbs:
chainA.zip
@sobolevnrm
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Thank you for filing this bug. There aren't very many of us monitoring this repository but we will try to address this in due course.

@shaoqx shaoqx mentioned this issue Dec 1, 2021
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@sobolevnrm
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sobolevnrm commented Dec 19, 2021 •
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I believe this was fixed in v3.4.0 (Electrostatics/pdb2pqr#259)

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@sobolevnrm @shaoqx