Error: inconsistency in your data

HADDOCK
1

Error message

First pdb file contains multiple forms of the same residue. This is not supported in the current form. If you would like to supply multiple conformations, please create an ensemble
ATOM 400 N AGLU A 47 47.517 10.252 64.654 0.50 23.39 N

Im new into this docking stuff, can anyone please help me on this?

Prior to attempting to run with haddock prediction interface, i used discovery studio to renumber the residues of B chain by adding 2- to existing number (2-198 to 202 -2198). Chain A remains as status quo (3-180)

2

Hi there, looks like another user had the same issue before, please check the responses at this link.

3

Hi, may i know the coding step by step how you run pdb_selaltloc.py esp when your pdb file is local, and not fetch from pdb server.

4

Hi, it looks like you are referring to the Cleaning PDB files prior to docking stage. I am not sure I understand you question since the origin of the PDB file does not matter.

It is more likely that you are having some issue opening your structure on the molecular visualiser PyMol, the following might be useful: