When I wondered it myself years ago and I found a good explanation in a mailing list archive. I think it was [this one][1], by Frances C. Bernstein: > The problem with numbering started when people wanted to compare the > 'same' proteins from different species. They found that there were > the following possibilities that gave rise to differences: > > 1. More or fewer residues at either end. > 2. Extra residues at various places within the chain. > 3. Fewer residues at various places within the chain. > 4. Different amino acids at the same place. > > Now imagine that residue PHE 195 is very important for the activity of > the protein in species A. But in species B it is residue PHE 197 and > in species C it is PHE 212, because species B and C are not the same > length as species A. > > Because people felt it was important to preserve the amino acid numbering for 'important' residues and to be able to readily discuss > and compare the structures from different species, various people > decided to try to number the proteins from species B, C, etc. to match > the numbering used for species A. In doing this, one must have gaps > (missing numbers) where a sequence is shorter. But what should one do > when a sequence is longer? This is the case where it is necessary to > insert extra numbers and this is done by using insertion codes. > > Thus the insertion code is an integral part of the residue number and it is improper to ignore that field when using a PDB entry. You > must also allow for 'missing' numbers when using a PDB entry. In the PDB format the insertion code is in column 27, following sequence number (columns 23-26): ``` nnnnI ATOM 11918 CZ PHE D 100 -6.852 76.356 -23.289 1.00107.94 C ATOM 11919 N ARG D 100A -9.676 74.726 -19.958 1.00105.71 N ... ATOM 11970 CE MET D 100H -8.264 83.348 -19.494 1.00107.93 C ATOM 11971 N ASP D 101 -11.329 81.237 -14.804 1.00107.41 N ``` Together, columns 23-27 make a sequence ID, which is a mostly-numeric ID of the residue position. Note: It's not a full ID of a residue. When you have a point mutation (a.k.a. microheterogeneity) you have 2+ residues with partial occupancy at the same position. To fully identify a residue both sequence ID and residue name are needed. [1]: https://lists.sdsc.edu/pipermail/pdb-l/2004-March/001513.html