"D.K." <no.email at thanks.to.spam.net> wrote in message
news:bouk1j$arl$1 at news.doit.wisc.edu...
> In article <6e6c00d7.0311110221.606cc1ee at posting.google.com>,
>horacio at um.es (Horacio horacio at um.es) wrote:
> >I have a pdb-like file which represents the model of a molecule.
> >
> >The exact format is the following:
> >
> >x1, y1, z1, r1
> >..
> >xn, yn, zn, rn
>> Why not make a real PDB file out of it? Here is the format:
>>http://www.rcsb.org/pdb/docs/format/pdbguide2.2/guide2.2_frame.html>> For example:
>> ATOM 7 CG2 THR A 15 20.613 65.449 44.328 1.00 55.84
>> In your case you can all atoms UNK (it is "CG2" above), number
> atoms sequentially ("7"), give them all any 3 letter residue name
> ("THR"), use any chain ID and number ("A" and "15"), keep occupancy
> as 1.00 and set temperature factors ("55.84") as anything (20.00 is
> common for no real value). "20.613 65.449 44.328" are cartesian
> coordinates.
>> Rasmol will be happy, as will be 90% of all other programs. All in
> all, it's a copy and paste job that can be done in Word using
> vertical copy selection.
>> DK
And you can write a Perl script in 10 minutes which will automate this
conversion.
George Elkins
