NMR structure averaging

Timm Maier tmaier at chemie.fu-berlin.de
Thu Mar 2 09:31:13 EST 2000



puck knipscheer schrieb:

> Hi,
>
>  I am a crystallographer (not very experienced) who's trying to use CNS
> NMR software. I'm using the rmsd_pm.inp file to calculate an average
> structure from an NMR PDB file with 10 conformer structures. I get the
> following error message:
>
>  %READC-ERR: atom 1 MET CB not found in molecular structure
>
> and that for all the atoms. I've generated cns pdb and mtf files
> using gnenrate_easy.inp but for some reason it does not seem to
> recognize
> the structure file.
>
> Does anybody know a possible answer to this problem? Thanks!
>
> Puck Knipscheer
> The Netherlands Cancer Institute
> Dept. of Molecular Carcinogenesis
> Plesmanlaan 121
> Amsterdam
> pknip at nki.nl

Hi there,
you should carefully read the log file ( search for "ERR" ) from
generate.inp to be sure that all atoms were recognized in generating the
mtf.file. You must not make any changes to atom names, numbering, ... in
your coordinate file after generating the mtf-file. Often small spelling
errors or missing } or " in cns task files are responsible for such
problems... Read everything very carefully. In case you can't solve your
problem this way we got to take a look at log, mtf and pdb-file.
Good luck

TIMM

Timm Maier
Macromolecular crystallography
FU Berlin





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