restraints beginning with an uncommon residue

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The first resid used in the restraints is 26. An offset of 6 gives good 
conversion with terrible 
distance violations. An offset of has decent violations, but terrible 
conversion.

The residue 'TPO' is thrown out in the file, 
data_DOCR_restraints_with_modified_coordinates_PDB_code_2kfu

Unfortunately, that is residue 22.

Original issue reported on code.google.com by schulte....@gmail.com on 25 Jun 2009 at 7:38

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Interestingly, _both_ settings map 
val 24, phe 25, arg 26 to
val 23, phe 24, arg, 25

Original comment by schulte....@gmail.com on 25 Jun 2009 at 8:03

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Let me try before I bother Wim.

Original comment by jurge...@gmail.com on 26 Jun 2009 at 1:23

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Tpo is mishandled in coordinate section with consequence that many sidechain 
atoms aren't maintained in 
coordinate section.

Updated chem comps according to wiki page [UpdatingFcChemComps]
Chris must have done that already on tang because I didn't see anything new.

In: data/pdbe/chemComp/archive/ChemComp/other/T
other+Tpn+msd_ccpnRef_2007-12-11-10-19-37_00014.xml isn't followed by Tpo so 
it's not at ccpforge 
yet. 

Wim, this entry is several months old. Is it correct assessment that we are 
waiting for it?

Original comment by jurge...@gmail.com on 26 Jun 2009 at 2:15

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Yes. I've been having problems sorting out the automatic chemComp update 
related to
the local database update, so no update in a while. I will look into this 
tomorrow,
hope to get them at least updated to this week.

Original comment by wfvran...@gmail.com on 1 Jul 2009 at 12:00

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Issue 219 has been merged into this issue.

Original comment by jurge...@gmail.com on 4 Aug 2009 at 2:46

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Original comment by jurge...@gmail.com on 4 Aug 2009 at 3:59

• Changed state: Duplicate