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High resolution subset of PDB

  1. resolution < 0.8, X-ray or Neutron data structure

  2. remove all but protein(remove all the H/D)

  3. remove alternative confromations

  4. add H using ReadySet

  5. place into a box

  6. split into fragments

    Note: any fragment contain missing atoms amino acid will be discard

  7. add capping H

  8. validate each fragment

  9. calculate charge

  10. write out PDB file with fragment and charge in its REMARK