Hi,

I'm trying to model two missing loops in a homo-dimeric protein, following the example on the web: https://salilab.org/modeller/wiki/Missing%20residues

I have saved chains A and C (forming the dimer) as pdb, and then extracted the sequence using get_seq.py (see below). Then I created an alignment file and inserted the missing residues to give the alignment file shown below.

When I try to do the modeling, I get a "KeyError: 'No such residue: 346:B'" (see calc_model.py below). I've tried to rename the chains in my script.

What's my mistake?

Thanks and Cheers Markus

%%%%%%%%%%%%%%%%%%%%%% calc_model.py %%%%%%%%%%%%%%%%% from modeller import * from modeller.automodel import * # Load the automodel class

log.verbose()

env = environ()

# directories for input atom files env.io.atom_files_directory = ['.', '../atom_files']

class MyModel(automodel): def special_patches(self, aln): # Rename both chains self.rename_segments(segment_ids=['A', 'B'])

def select_atoms(self): return selection(self.residue_range('346:A', '350:A'), self.residue_range('346:B', '348:B'))

a = MyModel(env, alnfile = 'alignment.ali', knowns = '4yng_AC', sequence = '4yng_AC_fill')

a.starting_model= 1 a.ending_model = 5

a.make() %%%%%%%%%%%%%%%%%%%%%% end of calc_model.py %%%%%%%%%%%%%%%%%

%%%%%%%%%%%%%%%%%%%%%% alignment.ali %%%%%%%%%%%%%%%%% >P1;4yng_AC structureX:4yng_AC: 1 :A:+932 :C:MOL_ID 1; MOLECULE PYRUVATE KINASE I; CHAIN A, B, C, D, E, F, G, H; SYNONYM PK-1; EC 2.7.1.40; ENGINEERED YES:MOL_ID 1; ORGANISM_SCIENTIFIC ESCHERICHIA COLI; ORGANISM_TAXID 562; GENE PYKF, Z2704, ECS2383; EXPRESSION_SYSTEM ESCHERICHIA COLI BL21(DE3); EXPRESSION_SYSTEM_TAXID 469008: 2.28: 0.22 MKKTKIVCTIGPKTESEEMLAKMLDAGMNVMRLNFSHGDYAEHGQRIQNLRNVMSKTGKTAAILLDTKGPEIRTM KLEGGNDVSLKAGQTFTFTTDKSVIGNSEMVAVTYEGFTTDLSVGNTVLVDDGLIGMEVTAIEGNKVICKVLNNG DLGENKGVNLPGVSIALPALAEKDKQDLIFGCEQGVDFVAASFIRKRSDVIEIREHLKAHGGENIHIISKIENQE GLNNFDEILEASDGIMVARGDLGVEIPVEEVIFAQKMMIEKCIRARKVVITATQMLDSMIKNPRPTRAEAGDVAN AILDGTDAVMLSGESAKGKYPLEAVSIMATICERTDRVMNSRLEF-----KLRITEAVCRGAVETAEKLDAPLIV VATQGGKSARAVRKYFPDATILALTTNEKTAHQLVLSKGVVPQLVKEITSTDDFYRLGKELALQSGLAHKGDVVV MVSGALVPSGTTNTASVHVL/MKKTKIVCTIGPKTESEEMLAKMLDAGMNVMRLNFSHGDYAEHGQRIQNLRNVM SKTGKTAAILLDTKGPEIRTMKLEGGNDVSLKAGQTFTFTTDKSVIGNSEMVAVTYEGFTTDLSVGNTVLVDDGL IGMEVTAIEGNKVICKVLNNGDLGENKGVNLPGVSIALPALAEKDKQDLIFGCEQGVDFVAASFIRKRSDVIEIR EHLKAHGGENIHIISKIENQEGLNNFDEILEASDGIMVARGDLGVEIPVEEVIFAQKMMIEKCIRARKVVITATQ MLDSMIKNPRPTRAEAGDVANAILDGTDAVMLSGESAKGKYPLEAVSIMATICERTDRVMNSRLEF---NRKLRI TEAVCRGAVETAEKLDAPLIVVATQGGKSARAVRKYFPDATILALTTNEKTAHQLVLSKGVVPQLVKEITSTDDF YRLGKELALQSGLAHKGDVVVMVSGALVPSGTTNTASVHVL*

>P1;4yng_AC_fill sequence::::::::: MKKTKIVCTIGPKTESEEMLAKMLDAGMNVMRLNFSHGDYAEHGQRIQNLRNVMSKTGKTAAILLDTKGPEIRTM KLEGGNDVSLKAGQTFTFTTDKSVIGNSEMVAVTYEGFTTDLSVGNTVLVDDGLIGMEVTAIEGNKVICKVLNNG DLGENKGVNLPGVSIALPALAEKDKQDLIFGCEQGVDFVAASFIRKRSDVIEIREHLKAHGGENIHIISKIENQE GLNNFDEILEASDGIMVARGDLGVEIPVEEVIFAQKMMIEKCIRARKVVITATQMLDSMIKNPRPTRAEAGDVAN AILDGTDAVMLSGESAKGKYPLEAVSIMATICERTDRVMNSRLEFNNDNRKLRITEAVCRGAVETAEKLDAPLIV VATQGGKSARAVRKYFPDATILALTTNEKTAHQLVLSKGVVPQLVKEITSTDDFYRLGKELALQSGLAHKGDVVV MVSGALVPSGTTNTASVHVL/MKKTKIVCTIGPKTESEEMLAKMLDAGMNVMRLNFSHGDYAEHGQRIQNLRNVM SKTGKTAAILLDTKGPEIRTMKLEGGNDVSLKAGQTFTFTTDKSVIGNSEMVAVTYEGFTTDLSVGNTVLVDDGL IGMEVTAIEGNKVICKVLNNGDLGENKGVNLPGVSIALPALAEKDKQDLIFGCEQGVDFVAASFIRKRSDVIEIR EHLKAHGGENIHIISKIENQEGLNNFDEILEASDGIMVARGDLGVEIPVEEVIFAQKMMIEKCIRARKVVITATQ MLDSMIKNPRPTRAEAGDVANAILDGTDAVMLSGESAKGKYPLEAVSIMATICERTDRVMNSRLEFNNDNRKLRI TEAVCRGAVETAEKLDAPLIVVATQGGKSARAVRKYFPDATILALTTNEKTAHQLVLSKGVVPQLVKEITSTDDF YRLGKELALQSGLAHKGDVVVMVSGALVPSGTTNTASVHVL* %%%%%%%%%%%%%%%%%%%%%% end of alignment.ali %%%%%%%%%%%%%%%%%