diff --git a/doc/source/formats/reference/pdb.rst b/doc/source/formats/reference/pdb.rst index 2250ebc4..7c45ca3b 100644 --- a/doc/source/formats/reference/pdb.rst +++ b/doc/source/formats/reference/pdb.rst @@ -98,7 +98,15 @@ PDB specification 47 - 54 Real(8.3) z Orthogonal coordinates for Z in Angstroms. 55 - 60 Real(6.2) occupancy Occupancy. 61 - 66 Real(6.2) tempFactor Temperature factor. - 67 - 76 String segID (unofficial CHARMM extension ?) + 67 - 72 (not used in the official PDB format*1) + 73 - 76 String segID (unofficial PDB format*2) 77 - 78 LString(2) element Element symbol, right-justified. 79 - 80 LString(2) charge Charge on the atom. ============= ============ =========== ============================================= + +*1(version change since 2.10.0) The columns 67-72 are not used by MDAnalysis since version 2.10.0. + +*2(version change since 2.10.0) The columns 73-76 are not part of the official PDB format but are used by some programs to store/operate the segment ID. For instance, Chimera_ assigns it as the attribute `pdbSegment` to allow command-line specification. + +.. _Chimera: + https://www.cgl.ucsf.edu/chimera/docs/UsersGuide/tutorials/pdbintro.html#note6