Avoid xtal packing as complexes

AndrewCRMartin / absplit

Code to split an antibody PDB file into Fv fragments with their antigens

GNU General Public License v3.0

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Closed AndrewCRMartin closed 2 years ago

AndrewCRMartin commented 2 years ago

When two Abs interacts where the sequences are the same, flag them as making xtal contacts instead of being complexes.

e.g. 1DVF is a genuine anti-id antibody 1SHM is not

AndrewCRMartin commented 2 years ago

e.g. 1uz6_1P 1uz6_3 1uz8_1PH 1uz6_0 1uz6_2P 1uz8_0PH

1uz6 should be free and 1uz8 a complex with hapten only

AndrewCRMartin commented 2 years ago

Use sequence data to check - if the Ab and 'Ag' have the same sequence then it's crystal packing.

AndrewCRMartin commented 2 years ago

Fixed in b7f8957b01a7bc7590e199d7362dc01d5a264747