Further clarification:
I am not sure how strict the Jmol reader for PQR will be for column
positions, but it is safer to stick to the standard.
This is what I have from PDB format specs:
1 2 3 4 5 6
7 8
1234567890123456789012345678901234567890123456789012345678901234567890
1234567890
ATOM iiiii nnnn rrr c i xxxx.xxx zzzz.zzz ttt.tt
Xx
- a - ssss --- yyyy.yyy ooo.oo
---------- cc
Where "o" is occupancy ==> charge in PQR
and "t" is temperature, or B-factor ==> radius in PQR
So even the example I provided in my previous post (generated by the
PDB2PQR program and so assumed trustable) is not fully correct, but
it matches better than yor example.
So I'd say that your
ATOM 1 X THR 1 -403.3 -445.3 -72.6 0.00000 20.9
should be made
ATOM 1 X THR 1 -403.3 -445.3 -72.6 0.00 20.9
or
ATOM 1 X THR 1 -40.33 -44.53 -7.26 0.00 2.09
(And you can probably omit the THR and 1 residue number, Jmol will be
happy without them)
ATOM 1 X -403.3 -445.3 -72.6 0.00 20.9
HETATM 1 X -403.3 -445.3 -72.6 0.00 20.9
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