Help with EOM online in ATSAS – flexible region issue

[jporfirio453]

Hello,

I am trying to use the EOM tool from ATSAS, the online version. Could someone clarify how to run it?

My system has a flexible region. I have tried two approaches and both failed. In both cases, I placed the PDB structure into the rigid body section of EOM:

Full monomer (no truncation).
When I ran EOM with the complete monomer in the rigid body section, I received the following message during execution:
Errors and/or warnings registered during execution:
error: every residue of a chain must be assigned to exactly one domain; in chain 'A' 272 residue(s) are unassigned

Truncated monomer (residues 273–372 removed).
I then truncated the monomer to remove the flexible segment (residues 273–372) and placed this truncated PDB into the rigid body section. This also produced an error (see attached log).

For reference, I have attached:

sequence.fasta — full protein sequence

experimental_curve.dat — experimental SAXS scattering curve

model_full.pdb — original monomer PDB

model_truncated.pdb — monomer with residues 273–372 removed

And... Is EOM included in the local ATSAS installation folder, and if so, where exactly can I find it?

Thanks for your help!

Best regards,

Julia Porfirio
data.zip

[franke-biosaxs]

Hi there. Apologies for the late reply, been on holiday. Do you still have the issue, or did you find a solution?