>> As we have yet to hear from an NMR expert, this clueless, curious
>> crystallographer has tried looking into the pdb's nmr_restraints files.
>> There seems to be all sorts of interesting information there, but no
>> format description. Here's an example of 2 lines from the pdb file:
>>
>> ! noe restraints
>> assign (resid 2 and name HB* ) (resid 30 and name HE* ) 1.8 0.0 3.2
>>
>> Seems clear that NMR detects an interaction between residues 2 and 30
>> (in cheY, by the way), but those 3 numbers at the end of the line are
>> a mystery to me. Anyone have any ideas??
>>
>> Cheers, Pete
May I point you to your favourite X-PLOR manual (3.1, p. 279)?
"The interpretation of the real numebrs is dependent on the particular
restraining function used (see Section 18.3)."
In general, the three numbers are d, d(minus), and d(plus). What these
parameters mean depends on the choice of the restraining function
(biharmonic, square-well, soft-square, symmetry ....)
Is there any documentation as to what function was used?
//Roy
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C. Roy D. Lancaster (4TS1, Ile) e-mail: roylanc@mpibp-frankfurt.mpg.de
Max-Planck-Institute of Biophysics, Department of Molecular Membrane Biology,
Heinrich-Hoffmann-Str. 7, D-60528 Frankfurt am Main, Germany
Phone: +49-69-96769-419 Fax: +49-69-96769-423 biomoo: roylanc IRC #bioxray
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