Hi Martin, I've created a bug report for this problem at https://gna.org/bugs/?20470. The problem is that the 1OGT PDB entry has alternate locations for a few residues - this is not a new bug but a deficiency in the relax internal PDB parser. I'm not sure what the best solution would be in this case. I might add the 'alt_loc' argument to the structure.read_pdb user function to allow you to choose one of the alternate locations, though I don't know if this is the best solution. What do you think?
Regards, Edward On 31 January 2013 18:21, Edward d'Auvergne <[email protected]> wrote: > Hi, > > That's a strange one! I'll have to look at it tomorrow as I'm currently > waiting to board a plane at Lyon airport. > > Cheers, > > Edward > > On Thursday, 31 January 2013, Martin Ballaschk wrote: >> >> Hi Edward, >> >> I have a strange problem (relax 2.1.2 @ Mac/Linux): >> >> * create a data pipe inside relax (pipe.create) >> * get 1OGT.pdb and load by >> > structure.read_pdb('./1OGT.pdb', read_mol=1) >> * load amide nitrogens: >> > structure.load_spins(spin_id='@N', ave_pos=True) >> * attach protons >> > sequence.attach_protons() >> >> Now I get a very strange error message: >> "RelaxError: The unnumbered spin name 'H' already exists." >> >> But I didn't load a single proton before and there also is none in the PDB >> file? >> >> What do you think, what is going on? >> >> Kind Regards, >> Martin >> _______________________________________________ >> relax (http://www.nmr-relax.com) >> >> This is the relax-users mailing list >> [email protected] >> >> To unsubscribe from this list, get a password >> reminder, or change your subscription options, >> visit the list information page at >> https://mail.gna.org/listinfo/relax-users _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-users mailing list [email protected] To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-users
