Subject: [modeller_usage] ERROR IN MODELS ASSESSMENT
From: "Mahesh Velusamy" <>
Date: Mon, 12 Dec 2016 18:40:05 +0530 (IST)
Cc:
Dear All,
This is to inform you that I have introduced new residue type called BGC
which has a Glycosidic linkage between ASP and Beta-D-GLUCOSE as mentioned
in the following protocol https://salilab.org/modeller/6v2/FAQ.html#2. I
can access this newly introduced residue successfully throughout the
modeling but after the models generation I get the following warning
message for the single models assessment.
>> Model assessment by DOPE potential
iatmcls_286W> MODEL atom not classified: BGC:N BGC
iatmcls_286W> MODEL atom not classified: BGC:CA BGC
iatmcls_286W> MODEL atom not classified: BGC:CB BGC
iatmcls_286W> MODEL atom not classified: BGC:CG BGC
iatmcls_286W> MODEL atom not classified: BGC:OD1 BGC
iatmcls_286W> MODEL atom not classified: BGC:OD2 BGC
iatmcls_286W> MODEL atom not classified: BGC:C BGC
iatmcls_286W> MODEL atom not classified: BGC:O BGC
iatmcls_286W> MODEL atom not classified: BGC:C1 BGC
iatmcls_286W> MODEL atom not classified: BGC:O5 BGC
iatmcls_286W> MODEL atom not classified: BGC:C5 BGC
iatmcls_286W> MODEL atom not classified: BGC:C2 BGC
iatmcls_286W> MODEL atom not classified: BGC:O2 BGC
iatmcls_286W> MODEL atom not classified: BGC:C3 BGC
iatmcls_286W> MODEL atom not classified: BGC:O3 BGC
iatmcls_286W> MODEL atom not classified: BGC:C4 BGC
iatmcls_286W> MODEL atom not classified: BGC:O4 BGC
iatmcls_286W> MODEL atom not classified: BGC:C6 BGC
iatmcls_286W> MODEL atom not classified: BGC:O6 BGC
iatmcls_286W> MODEL atom not classified: ALA:OXT ALA
preppdf_453W> No fixed restraints selected; there may be some dynamic ones.
preppdf_454W> Restraints file was probably not read; use restraints.append().
Here, I just want to know what does these statements implies "No fixed
restraints selected; there may be some dynamic ones. Restraints file was
probably not read; use restraints.append()"
Even, I added all these "BGC" atoms in "/atmcls-mf.lib" file but still I
am getting this warning. So, Kindly let me know that is it necessary to
worry about this warning ? If not can you guide me how to append this "BGG
new residue" restraints?
Thanking you