The Protein Data Bank (pdb) file format is a textual file format describing the three dimensional structures of molecules held in the Protein Data Bank. Most of the information in that database pertains to proteins, and the pdb format accordingly provides for rich description and annotation of protein properties. However, proteins are often crystallized in association with other molecules or ions such as water, ions, nucleic acids, drug molecules...
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Protein Data Bank
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Joint Commitee on Atomic and Molecular Physical Data
The format defined by the Joint Committee on Atomic and Molecular Physical Data (JCAMP) supports chemical and spectroscopic information.
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