[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

[modeller_usage] ERROR IN MODELS ASSESSMENT



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