1st time trying modeller
I'm trying to get the format right for a multiple alignment I did with a Clustal W server to use as input to modeller. I don't understand the error message; it probably means I don't understand the numbering convention. My sequence has 290 residues & ends up with 316 characters due to alignment gaps. I get exactly the same error message whether I use 290 or 316 as the end residue. Below are various bits of information that might be helpful in debugging what I'm doing.
Thanks for your help! Irene Newhouse ***The input python script:[newhoir@localhost rubber]$ cat mod-rubber1.py# Homology modeling with multiple templatesfrom modeller import * # Load standard Modeller classesfrom modeller.automodel import * # Load the automodel classlog.verbose() # request verbose outputenv = environ() # create a new MODELLER environment to build this model in# directories for input atom filesenv.io.atom_files_directory = ['.', '/home/newhoir/rubber/atom_files']a = automodel(env, alnfile = 'multi.ali', # alignment filename knowns = ('2d2r', '1ueh', '2vg3', '1f75', '2vg0'), # codes of the templates sequence = '2cpt') # code of the targeta.starting_model= 1 # index of the first modela.ending_model = 5 # index of the last model # (determines how many models to calculate)a.make() # do the actual homology modeling***The run command:mod9v8 mod-rubber1.py***atom_files:ls -l /home/newhoir/rubber/atom_filestotal 2640-rw-rw-r-- 1 newhoir newhoir 324891 Nov 16 11:17 1f75.pdb-rw-rw-r-- 1 newhoir newhoir 405810 Nov 16 11:18 1ueh.pdb-rw-rw-r-- 1 newhoir newhoir 372276 Nov 16 11:19 2d2r.pdb-rw-rw-r-- 1 newhoir newhoir 707778 Nov 16 11:18 2vg0.pdb-rw-rw-r-- 1 newhoir newhoir 862326 Nov 16 11:18 2vg3.pdb*** input file multi.ali>P1;2d2rstructureX:2d2r:A:3:A:227:UPP :Helicobacter pylori: :---------------------------------------MLSATQPLSEKLDST-LKHLAIIMDGNGRWAKLKNK-ARAYGHKKGVKTLKDITIWCANHKLECLTLYAFSTENWKRPKSEVDFLMKMLKKYLK---DERSTYLDNNIRFRAIGDLEGFSKELRDTILQLENDTRHFKDFTQVLALNYGSKNELSRAFKSLLESPPS-NISLLE---------------------SLENEISNRLDTRNLPEVDLLLRTGGEMRLSNFLLWQSSYAELFFTPILWPDFTPKDLENIISDFYKRVRKFGELKA-----*>P1;1uehstructureX:1ueh:A:13:A:240 :UPP :Erischeria coli : : --------------------------------------MMLSATQPLSEKLPAHGCRHVAIIMDGNGRWAKKQGK-IRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSENWNRPAQEVSALMELFVWALD---SEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQ---------------------IDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRERRFGGTEPGDETA*>P1;2vg3structureX:2vg3:A:13:A:296:rv2361c decaprenyl PP:M. tuberculosis: : FPQLPPAPDDYPTFPDTSTWPVVFPELPAAPYGGPCRPPQHTSKAAAPRIPADRLPNHVAIVMDGNGRWATQRGL-ARTEGHKMGEAVVIDIACGAIELGIKWLSLYAFSTENWKRSPEEVRFLMGFNRDVVR---RRRDTLKKLGVRIRWVGSRPRLWRSVINELAVAEEMTKSNDVITINYCVNYGGRTEITEATREIAREVAAGRLNPER---------------------ITESTIARHLQRPDIPDVDLFLRTSGEQRSSNFMLWQAAYAEYIFQDKLWPDYDRRDLWAACEEYASRTRRFGSA-------*>P1;1f75structureX:1f75:A:14:A:242:UPP :Micrococcus luteus: :-----------------------------------MFPIKKRKAIKNNNINAAQIPKHIAIIMDGNGRWAKQKKM-PRIKGHYEGMQTVRKITRYASDLGVKYLTLYAFSTENWSRPKDEVNYLMKLPGDFLN---TFLPELIEKNVKVETIGFIDDLPDHTKKAVLEAKEKTKHNTGLTLVFALNYGGRKEIISAVQLIAERYKSGEISLDE---------------------ISETHFNEYLFTANMPDPELLIRTSGEERLSNFLIWQCSYSEFVFIDEFWPDFNEESLAQCISIYQ---------------*>P1;2vg0structureX:2vg0:A:30:A:256:Rv 1086 farnesyl PP:M. tuberculosis: : -----------------------------------------------------DLPRHIAVLCDGNRRWARSAGYDDVSYGYRMGAAKIAEMLRWCHEAGIELATVYLLSTENLQRDPDELAALIEIITDVVE---EICAPANHWSVRT--VGDLGLIGEEPARRLRGAVESTPEVASFHVNVAVGYGGRREIVDAVRALLSKELANGATAEELVDA-----------------VTVEGISENLYTSGQPDPDLVIRTSGEQRLSGFLLWQSAYSEMWFTEAHWPAFRHVDFLRALRDYSAR--------------*>P1;2cptsequence:2cpt::1: :316:rubber c-prenylxferase:Hevea brasiliensis: :-----------------------MELYTGERPSVFRLLGKYMRKGLYGILTQGPIPTHLAFILDGNRRFAKKHKL-PEGGGHKAGFLALLNVLTYCYELGVKYATIYAFSIDNFRRKPHEVQYVMDLMLEKIEGMIMEESIINAYDICVRFVGNLKLLSEPVKTAADKIMRATANNSKCVLLIAVCYTSTDEIVHAVEESSELNSNEVCNNQELEEANATGSSTVIQTENMESYSGIKLVDLEKNTYINPYPDVLIRTSGETRLSNYLLWQTTNCILYSPHALWPEIGLRHVVWAVINCQRHYSYLEKHKEYLK--****The runtime messages:[newhoir@localhost rubber]$ ./r'import site' failed; use -v for tracebackTraceback (most recent call last): File "mod-rubber1.py", line 18, in ? a.make() # do the actual homology modeling File "/usr/lib/modeller9v8/modlib/modeller/automodel/automodel.py", line 98,in make self.homcsr(exit_stage) File "/usr/lib/modeller9v8/modlib/modeller/automodel/automodel.py", line424, in homcsr self.check_alignment(aln) File "/usr/lib/modeller9v8/modlib/modeller/automodel/automodel.py", line406, in check_alignment aln.check() File "/usr/lib/modeller9v8/modlib/modeller/alignment.py", line 200, in check self.check_structure_structure(io=io) File "/usr/lib/modeller9v8/modlib/modeller/alignment.py", line 209, incheck_structure_structure return f(self.modpt, io.modpt, self.env.libs.modpt, eqvdst)_modeller.ModellerError: rdpdb___303E> No atoms were read from the specifiedinput PDB file, since the starting residue number and/or chain id inMODEL_SEGMENT (or the alignment file header) was not found; requested startingposition: residue number " A", chain " 3"; atom file name:/home/newhoir/rubber/atom_files/2d2r.pdb[newhoir@localhost rubber]$ ***The file 2d2r.pdb is exactly as I downloaded it from RCSB**The first lines of the header:HEADER TRANSFERASE 16-SEP-05 2D2RTITLE CRYSTAL STRUCTURE OF HELICOBACTER PYLORI UNDECAPRENYL PYROPHOSPHATETITLE 2 SYNTHASECOMPND MOL_ID: 1;COMPND 2 MOLECULE: UNDECAPRENYL PYROPHOSPHATE SYNTHASE;COMPND 3 CHAIN: A, B;**The opening ATOM records:ORIGX2 0.000000 1.000000 0.000000 0.00000ORIGX3 0.000000 0.000000 1.000000 0.00000SCALE1 0.020149 0.000000 0.000000 0.00000SCALE2 0.000000 0.016974 0.000000 0.00000SCALE3 0.000000 0.000000 0.006518 0.00000ATOM 1 N SER A 3 -4.458 53.857 94.802 1.00 59.58 NATOM 2 CA SER A 3 -4.745 52.989 93.628 1.00 59.67 CATOM 3 C SER A 3 -3.414 52.652 92.952 1.00 59.42 CATOM 4 O SER A 3 -2.843 51.569 93.142 1.00 59.53 O
On 11/17/2010 11:07 AM, Irene Newhouse wrote: > I'm trying to get the format right for a multiple alignment I did with > a Clustal W server to use as input to modeller. I don't understand the > error message ... > _modeller.ModellerError: rdpdb___303E> No atoms were read from the specified > input PDB file, since the starting residue number and/or chain id in > MODEL_SEGMENT (or the alignment file header) was not found; requested > starting > position: residue number " A", chain " 3"; atom file name: > /home/newhoir/rubber/atom_files/2d2r.pdb
You have asked Modeller to read structural information from a PDB file, starting at residue number "A" in chain "3". Modeller's simply telling you it can't find that residue and chain. Most likely you actually meant residue "3" in chain "A" - i.e. you simply have the residue numbers and chain IDs the wrong way round in your alignment files.
Ben Webb, Modeller Caretaker
participants (2)
-
Irene Newhouse
-
Modeller Caretaker