Hi,
I think the key is in the traceback you posted which says:
Error: invalid chain list (has to be same molSystem)
This does not mean that the chain has to be the same, but that the protein and ligand have to be in the same molSystem. MolSystems are intended to group the components of a complex.
Dr. Brian O. Smith --------------------------- Brian Smith at glasgow ac uk
Institute of Molecular, Cell and Systems Biology & School of Life Sciences,
College of Medical, Veterinary & Life Sciences,
Joseph Black Building, University of Glasgow, Glasgow G12 8QQ, UK.
Tel: 0141 330 5167/6459/3089
----------------------------------------------------------------------
The University of Glasgow, charity number SC004401
________________________________________
From: CcpNmr software mailing list [[log in to unmask]] on behalf of Torres Félix [[log in to unmask]]
Sent: 13 November 2017 18:32
To: [log in to unmask]
Subject: Format converter intermolecular peak list error
Dear all,
I found something strange in format converter for exporting peak lists. I exported with success 2 peak lists of intramolecular NOEs for a ligand and a protein.
I then tried to export the peak list of the corresponding intermolecular NOEs and it does not work out.
It returns me the error : invalid chain list (has to be the same chain system). I tried to export it in many different formats it does not work out.
Is it really impossible to export intermolecular peaks ? Is it a bug ? I searched all day long I could not find anything about this.
Thank you in advance for any helpful answer.
Many greetings,
Felix Torres
PhD student in BioNMR, ETH Zurich
PS: below the complete error message...
#########################################
# FormatConverter: executing writePeaks #
#########################################
Warning: No resonanceSet for <ccp.nmr.Nmr.Resonance ['defaultProject', 417]> with name Unknown - ignored
Warning: No DIANA naming system available for resonance Unknown - trying to use default atom names.
Warning: No DIANA naming system available for resonance Unknown - trying to use default atom names.
Warning: no namingSystem found for 'A.1.H*', trying IUPAC.
Warning: no chemAtomSetSysName found for A.1.H* ... using CCPN name.
Warning: no namingSystem found for 'A.1.H*', trying IUPAC.
Warning: no H4 chemAtomSysName found... using CCPN name.
Warning: no namingSystem found for 'A.1.H*', trying IUPAC.
Warning: no H5 chemAtomSysName found... using CCPN name.
Warning: No DIANA naming system available for resonance Unknown - trying to use default atom names.
Warning: no namingSystem found for 'A.1.H'*', trying IUPAC.
Warning: no chemAtomSetSysName found for A.1.H'* ... using CCPN name.
Warning: no namingSystem found for 'A.1.H'*', trying IUPAC.
Warning: no H8 chemAtomSysName found... using CCPN name.
Warning: no namingSystem found for 'A.1.H'*', trying IUPAC.
Warning: no H9 chemAtomSysName found... using CCPN name.
Warning: No DIANA naming system available for resonance Unknown - trying to use default atom names.
Warning: No DIANA naming system available for resonance Unknown - trying to use default atom names.
Warning: No DIANA naming system available for resonance Unknown - trying to use default atom names.
Warning: No DIANA naming system available for resonance Unknown - trying to use default atom names.
Warning: No DIANA naming system available for resonance Unknown - trying to use default atom names.
Error: invalid chain list (has to be same molSystem)
Exception in Tkinter callback
Traceback (most recent call last):
File "/usr/local/ccpnmr/python2.7/lib/python2.7/lib-tk/Tkinter.py", line 1532, in __call__
return self.func(*args)
File "/usr/local/ccpnmr/ccpnmr2.4/python/ccpnmr/format/gui/ImportExportFormatPopup.py", line 565, in <lambda>
self.exportButton[component] = Tkinter.Button(master, text = "Export %s file." % component, command = lambda comp = component: self.importExportFile(comp))
File "/usr/local/ccpnmr/ccpnmr2.4/python/ccpnmr/format/gui/ImportExportFormatPopup.py", line 801, in importExportFile
returnValue = rwFunc(*addArgs,**addKeywds)
File "/usr/local/ccpnmr/ccpnmr2.4/python/ccpnmr/format/converters/DataFormat.py", line 2664, in writePeaks
self.setPeakFilePeaks()
File "/usr/local/ccpnmr/ccpnmr2.4/python/ccpnmr/format/converters/DataFormat.py", line 9247, in setPeakFilePeaks
self.setPeakFilePeakDimInfo()
File "/usr/local/ccpnmr/ccpnmr2.4/python/ccpnmr/format/converters/SparkyFormat.py", line 727, in setPeakFilePeakDimInfo
seqCode = self.getExportSeqCode(self.chainDict[chain][1],chain.findFirstResidue(seqId = seqId))
KeyError: <ccp.molecule.MolSystem.Chain ['MS2', 'A']>
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