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Atom nomenclature in PDB deviates from IUPAC (stereospecific problem amide (NH2) on Asn #166

Closed GoogleCodeExporter closed 9 years ago

GoogleCodeExporter commented 9 years ago
In entry 2jmp, model 1, residue ASN 5 the HD21 and HD22 should be swapped see 
attached.

ATOM     82 HD21 ASN A   5     -12.969   8.045  -1.104  1.00  0.00           H
ATOM     83 HD22 ASN A   5     -11.340   7.832  -1.531  1.00  0.00           H

From report:

http://nmr.cmbi.ru.nl/~jd/Protons/pdb_2009-01-24/all/dif/2jmp

Residue:     5 ASN  (   5  ) A    (Prp= 4.00)
Atom     X     Y     Z   Acc   B   WT   VdW  Colr   AtOK  Val
 HD21 -11.3   7.8  -1.5  ---  0.0  1.0  1.0  350     +P   0.00    HD22
 HD22 -13.0   8.0  -1.1  ---  0.0  1.0  1.0  350     +P   0.00    HD21

Original issue reported on code.google.com by jurge...@gmail.com on 27 Jan 2009 at 2:33

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GoogleCodeExporter commented 9 years ago
Closing issue as PDB takes no interest yet.

Original comment by jurge...@gmail.com on 30 Jan 2009 at 3:11