[modeller_usage] modelling loops with nmr restraints
To:
Subject: [modeller_usage] modelling loops with nmr restraints
From:
Date: Fri, 16 Dec 2005 18:54:30 +0100
dear sir , I am trying to model a protein using an alignment to a pdb template
and nmr data for a loop which is missing in the pdb template.
the input top file that used is the following:
INCLUDE
SET OUTPUT_CONTROL = 1 1 1 1 1 # uncomment to produce a large log file
SET ATOM_FILES_DIRECTORY = './'
SET PDB_EXT = '.pdb'
#SET MD_LEVEL = 'refine1'
SET HYDROGEN_IO = on
#SET DEVIATION = 4.0
SET ALIGNMENT_FORMAT = 'PIR'
SET STARTING_MODEL = 1
SET ENDING_MODEL = 10
SET SEQUENCE = 'mysequence'
SET ALNFILE = 'my.ali'
SET KNOWNS='mytemplatestructure'
SET TOPOLOGY_MODEL = 1
SET TOPLIB = '/software/modeller7v7/modlib/top_allh.lib'
SET PARLIB = '/software/modeller7v7/modlib/par.lib'
CALL ROUTINE = 'model'
SUBROUTINE ROUTINE = 'rd_restraints'
READ_RESTRAINTS FILE = CSRFILE
# This is an additional user provided file:
READ_RESTRAINTS FILE = 'nmr.rsr'
RETURN
END_SUBROUTINE
I obtained 10 models but I can see that none of them satisfies all the nmr
restraints.
therefore I thought to model more thoroughly only the loop for which I have the
nmr restraints.
could you suggest me how to include in the proper way when I call the loop
routine? shall I use again
SUBROUTINE ROUTINE = 'rd_restraints'
READ_RESTRAINTS FILE = CSRFILE
# This is an additional user provided file:
READ_RESTRAINTS FILE = 'nmr.rsr'
RETURN
END_SUBROUTINE ?
or shoud I read only the nmr.rsr?
or other options?
-many thanks
mvcubellis
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