Hi Francois,
instead of addressing the problem from the PDB side, you could take a look at
the "embed" feature in Pymol. It allows embedding structural information into a
special command script. It ties you down to PyMol, but on the other hand you
don't need to worry about extending the PDB format.
HTH
Carsten
Save the following as "B_spectrum.p1m" (needs to be .p1m, does not work as .pml)
embed atomline, pdb
ATOM 1 C1 INH I 1 0.000 0.000 0.000 1.00 1.00 I C
ATOM 2 C2 INH I 1 0.500 0.000 0.000 1.00 10.00 I C
ATOM 3 C3 INH I 1 1.000 0.000 0.000 1.00 20.00 I C
ATOM 4 C4 INH I 1 1.500 0.000 0.000 1.00 30.00 I C
ATOM 5 C5 INH I 1 2.000 0.000 0.000 1.00 40.00 I C
ATOM 6 C6 INH I 1 2.500 0.000 0.000 1.00 50.00 I C
ATOM 7 C7 INH I 1 3.000 0.000 0.000 1.00 60.00 I C
ATOM 8 C8 INH I 1 3.500 0.000 0.000 1.00 70.00 I C
ATOM 9 C9 INH I 1 4.000 0.000 0.000 1.00 80.00 I C
ATOM 10 C10 INH I 1 4.500 0.000 0.000 1.00 90.00 I C
ATOM 11 C11 INH I 1 5.000 0.000 0.000 1.00100.00 I C
END
embed end
load_embedded atomline
hide lines, atomline
show spheres, atomline
set sphere_scale, 0.1
spectrum b, palette=rainbow, minimum=-10, maximum=110,selection=atomline and
elem C
