Based on your output (below), it looks like Jmol is also altering the
Occupancy from 1.00 to 0.00????
-Tom
On Wed, Jul 14, 2010 at 9:14 AM, Alexander Rose <[email protected]
> wrote:
> Hi,
>
> there is a mistake in the write('PDB') output:
>
> ATOM 1 N LEU A 1 -20.262 -10.014 -0.741 1.00 45.64
> N # original pdb atom line
> ATOM 2 CA LEU A 1 -20.917 -11.314 -0.405 1.00 45.20
> C
>
> ATOM 1 N LEU A 1 -20.262 -10.014 -0.741 0.00 45.63
> N # after jmol write('PDB')
> ATOM 2 CA LEU A 1 -20.917 -11.314 -0.405 0.00 45.20
> C
>
>
>
> http://bmerc-www.bu.edu/needle-doc/latest/atom-format.html#pdb-atom-name-anomalies
> http://www.wwpdb.org/documentation/format32/sect9.html#ATOM
>
> the atom name must be located in column 13-16 and column 13 & 14 contain
> the _right justified_ atomic symbol. However, jmol left justies it.
>
>
> Alex
>
>
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