fix peptide ideal chi torsion angles #32
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GaribMurshudov
approved these changes
Sep 28, 2023
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Some strange ideal values in chi* torsion angles in the library were found and Acedrg was fixed. Here only 20 amino acids have been updated. I think chi* ideal value changes happened only in HIS/LEU/PHE/SER/TRP/TYR/MET.
Note that nucleus distances have also been updated to use the CSD-2021 values.
Other amino acids occasionally have chi* angles and at least AR3's chi2 has a strange ideal value. Perhaps those changes will be added here. For now I made a PR so that anyone can test this.
A concern is that there are some relatively large changes particularly in bond angle sigmas (1.5 to 3.0 degrees for example). It would have some impact.