[Chimera-users] Parse error Chimera
Dorfner, Maja
maja.dorfner at fau.de
Sun Jul 14 17:25:57 PDT 2019
To whom it may concern,
Using Swissmodel, I have constructed a model based on an original PDB
file.
NAP is part of this model. The docking works when the option of either
"Ignore chains of non-standart residues" or "Ignore all non-standart
residues" is chosen as false. The Problem is that in the PDBQT file of
the receptor shows that NAP was not considered during the docking,
making the Substrate float either within the NAP or to far from it. The
docking worked fine with the original PDB file but not with the newly
modeled one.
Could the problem be that the NAP is a separate chain?
I have already tried to erase the H before using AutoDock Vina.
Here is the Reply log:
Running AutoDock Vina for PmWT.pdb failed; see Reply Log for more
information
Application stderr
-----
Parse error on line 3578 in file "receptor.pdbqt": ATOM syntax
incorrect: "Ho" is not a valid AutoDock type. Note that AutoDock atom
types are case-sensitive.
-----
Application stdout
-----
#################################################################
# If you used AutoDock Vina in your work, please cite: #
# #
# O. Trott, A. J. Olson, #
# AutoDock Vina: improving the speed and accuracy of docking #
# with a new scoring function, efficient optimization and #
# multithreading, Journal of Computational Chemistry 31 (2010) #
# 455-461 #
# #
# DOI 10.1002/jcc.21334 #
# #
# Please see http://vina.scripps.edu for more information. #
#################################################################
Detected 4 CPUs
Reading input ... -----
Thank you for your patience.
Sincerely,
Maja Dorfner
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