Renumbering PDB files: Difference between revisions

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Chemical groups (residues) in [[atomic coordinate files]] are numbered. For polymers (protein, DNA, RNA), the amino acid and nucleotide groups are given ''sequence'' numbers. For non-polymer groups ([[hetero atoms|hetero]] groups in PDB terminology), the numbers are arbitrary. Unfortunately, the [[wwPDB]] allows arbitrary numbering which may be frustrating when comparing structures of similar macromolecules. See examples at [[Unusual sequence numbering]].
Chemical groups (residues) in [[atomic coordinate files]] are numbered. For polymers (protein, DNA, RNA), the amino acid and nucleotide groups are given ''sequence'' numbers. For non-polymer groups ([[hetero atoms|hetero]] groups in PDB terminology), the numbers are arbitrary. The [[wwPDB]] allows arbitrary numbering. See examples at [[Unusual sequence numbering]]. Discrepancies in numbering are confusing and frustrating when comparing structures of similar macromolecules.
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