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🚧 Attention 🚧

This code is under development and subject to change. Please report any bugs by opening an issue in the repository.

Encode information from a HADDOCK run into a.cif to be deposited in PDB-Dev.

• Models are represented as:

  1. Whole structure as rigid
  2. Interface as flexible, defined by theflcut parmameter inrun.cns

• Top4 models from each clusters withinModelGroup, ranked by their top4 HADDOCK score

• Restraints asDataset represented asDerivedDistanceRestraint

  1. Ambiguous, Active/Passive asResidueFeature with probability defined byncvpart inrun.cns read fromambig.tbl
  2. Unambiguous, theResidueFeature are read fromunambig.tbl

• HADDOCK-score

$ git clone https://github.com/haddocking/haddock2mmcif$ cd haddock2mmcif$ python setup.py develop$ cd tools$ g++ -o contact-chainID contact-chainid.cpp$ cd ..

The input forhaddock2mmcif is the folder of a run-directory, either downloaded from the web server or executed locally.

$ cd example_data$ tar zxvf 6269-E2A-HPR.tgz$ haddock2mmcif --output example.cif E2A-HPR/