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On Tuesday 14 October 2003 01:07, Miguel wrote:
> > BTW, I guess the FE should be "Fe", i.e. the iron in the four heme
> > groups...
> I have seen several .pdb files with this type of 'error'.
Ok, I was afraid so... are those in Jmol's CVS? I'll check them and make the
PDBReader fix that sort of things...
PhD on Molecular Representation in Chemometrics
>> I have seen several .pdb files with this type of 'error'.
> Ok, I was afraid so... are those in Jmol's CVS? I'll check them and make
> the PDBReader fix that sort of things...
Well, hemoglobin.pdb.gz is in Jmol CVS
The two variangs of hemoglobin in Brian White's demo have FE in upper case.
Finally, I pulled this from the PDB file format documentation. They are
using allcaps MG for magnesium.
1 2 3 4 5 6 7
HETATM 1357 MG MG 168 4.669 34.118 19.123 1.00 3.16
HETATM 3835 FE HEM 1 17.140 3.115 15.066 1.00 14.14