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[modeller_usage] Protein not accepted
I had to do an automodelling of a protein based
on a template.
I first ran the seqcheck and use the sequences that I got for the
alignment (using tcoffee).
I prepared the alignment file as follow:
>P1;1GNS
sequence:1GNS: 4 :A: 275 :A:undefined:undefined:-1.00:-1.00
GPYGVSQIKAP-ALHSQGYTGSNVKVAVIDSGID------SSHPALKVAGGASFVPSETN
PFQDNNSHGTHVAGTVLA-------VAPSASLYAVKVLGADGS--GQYSWIINGIEWAIA
NNMDVINMSLGGPSGSAALKAA---VDKAVASGVVVVAAAGNEGTSGSSSTVGYPGKYPS
VIAVGAV-----------DSSNQRASFSSVGP------ELDVMAPGVSIWSTL-------
-----PGNKYGAKSGT-MASPHVAGAAALI------------------------------
-------------LSKHPNWTNTQVRSSLE------------------------------
-----------------NTTTKLGDSFYYG--------------------KGLINVEAAA
---------------Q*
>P1;1WMD
structureX:1WMD: 1 :A: 434 :A:undefined:undefined:-1.00:-1.00
NDVARGIVKADVAQSSYGLYGQGQIVAVADTGLDTGRNDSSMHEAFRGKITALYALGRTN
NANDTNGHGTHVAGSVLGNGSTNKGMAPQANLVFQSIMDSGGGLGGLPSNLQTLFSQAYS
AGARIHTNSWGAAVNGAYTTDSRNVDDYVRKNDMTILFAAGNEGPNGG--TISAPGTAKN
AITVGATENLRPSFGSYADNINHVAQFSSRGPTKDGRIKPDVMAPGTFILSARSSLAPDS
SFWANHDSKYAYMGGTSMATPIVAGNVAQLREHFVKNRGITPKPSLLKAALIAGAADIGL
GYPNGNQGWGRVTLDKSLNVAYVNESSSLSTSQKATYSFTATAGKPLKISLVWSDAPAST
TASVTLVNDLDLVITAPNGTQYVGNDFTSPYNDNWDGRNNVENVFINAPQSGTYTIEVQA
YNVPVGPQTFSLAIVN*
this is my script for the automodelling:
# Homology modelling by the automodel class
from modeller.automodel import * # Load the automodel class
log.verbose() # request verbose output
env = environ() # create a new MODELLER environment to build this model in
# directories for input atom files
env.io.atom_files_directory =
'./:../home/Bis/gbastian/Documents/Data/ExcerciseModeling/SUBTILISIN
BPN/Structure files/'
a = automodel(env,
alnfile = 'alignedsequences.ali', # alignment filename
knowns = '1WMD', # codes of the templates
sequence = '1GNS') # code of the target
a.starting_model= 1 # index of the first model
a.ending_model = 10 # index of the last model
# (determines how many models to
calculate)
a.make() # do the actual homology modelling
and this is what I got after running it:
openf5__224_> Open 11 OLD SEQUENTIAL $(LIB)/restyp.lib
openf5__224_> Open 11 OLD SEQUENTIAL
${MODINSTALL8v2}/modlib/resdih.lib
rdrdih__263_> Number of dihedral angle types : 9
Maximal number of dihedral angle optima: 3
Dihedral angle names : Alph Phi Psi
Omeg chi1 chi2 chi3 chi4 chi5
openf5__224_> Open 11 OLD SEQUENTIAL
${MODINSTALL8v2}/modlib/radii.lib
openf5__224_> Open 11 OLD SEQUENTIAL
${MODINSTALL8v2}/modlib/radii14.lib
openf5__224_> Open 11 OLD SEQUENTIAL
${MODINSTALL8v2}/modlib/af_mnchdef.lib
rdwilmo_274_> Mainchain residue conformation classes: APBLE
openf5__224_> Open 11 OLD SEQUENTIAL
${MODINSTALL8v2}/modlib/mnch.lib
rdclass_257_> Number of classes: 5
openf5__224_> Open 11 OLD SEQUENTIAL
${MODINSTALL8v2}/modlib/mnch1.lib
openf5__224_> Open 11 OLD SEQUENTIAL
${MODINSTALL8v2}/modlib/mnch2.lib
openf5__224_> Open 11 OLD SEQUENTIAL
${MODINSTALL8v2}/modlib/mnch3.lib
openf5__224_> Open 11 OLD SEQUENTIAL
${MODINSTALL8v2}/modlib/xs4.mat
rdrrwgh_268_> Number of residue types: 21
runcmd______> alignment.append(align_codes=['1WMD', '1GNS'],
atom_files=[], file='alignedsequences.ali', (def)remove_gaps=True,
(def)alignment_format='PIR', add_sequence=True, (def)rewind_file=False,
(def)close_file=True)
openf___224_> Open alignedsequences.ali
Dynamically allocated memory at amaxalignment [B,kB,MB]:
2270569 2217.353 2.165
Dynamically allocated memory at amaxalignment [B,kB,MB]:
2293501 2239.747 2.187
Dynamically allocated memory at amaxalignment [B,kB,MB]:
2316901 2262.599 2.210
Dynamically allocated memory at amaxalignment [B,kB,MB]:
2363701 2308.302 2.254
Dynamically allocated memory at amaxalignment [B,kB,MB]:
2457301 2399.708 2.343
Dynamically allocated memory at amaxalignment [B,kB,MB]:
2644501 2582.521 2.522
Read the alignment from file : alignedsequences.ali
Total number of alignment positions: 436
# Code #_Res #_Segm PDB_code Name
-------------------------------------------------------------------------------
1 1WMD 434 1 1WMD undefined
2 1GNS 262 1 1GNS undefined
runcmd______> alignment.check()
check_a_343_> >> BEGINNING OF COMMAND
pdbnam__217W> Filename for PDB code not found: 1WMD
Directories:
./:../home/Bis/gbastian/Documents/Data/ExcerciseModeling/SUBTILISIN
BPN/Structure files/
Extensions : :.atm:.pdb:.ent:.crd
rdabrk__288W> Protein not accepted: 1 1WMD
check_a_337E> Structure not read in (please consult the log file
for more details): 1 1WMD
What's wrong with my PDB??
I checked the name reference and they are all right.
Thanks a lot
Giacomo