Project name: Surface Glycoprotein

Status: error

Started: 2020-06-22 22:42:50
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Chain sequence(s) A: AYTNSFTRGVYYPDKVFRSSVLHSTQDLFLPFFSNVTWFHFDNPVLPFNDGVYFASTNIIRGWIFGTTLDSKTQSLLIVNNATNVVIKVCEFQFCNDPFLGEFRVYSSANNCTFEYVSQPFLKNLREFVFKNIDGYFKIYSKHTPINLVRDLPQGFSALEPLVDLPIGINITRFQTLLALHRGAAAYYVGYLQPRTFLLKYNENGTITDAVDCALDPLSETKCTLKSFTVEKGIYQTSNFRVQPTESIVRLCPFGEVFNATRFASVYAWNRKRISNCVADYSVLYNSASFSTFKCYGVSPTKLNDLCFTNVYADSFVIRGDEVRQIAPGQTGKIADYNYKLPDDFTGCVIAWNSNNLDSYNYLYRPLQSYGFQPTVGYQPYRVVVLSFELLHAPATVCGPKKSTNLVKNKCVNFNFNGLTGTGVLTESNKKFLPFQQFGRDIADTTDAVRDPQTLEILDITPCSFGGVSVITPGTNTSNQVAVLYQDVNCTEVSNVFQTRAGCLIGAEHVNNSYECDIPIGAGICAVASQSIIAYTMSLGAENSVAYSNNSIAIPTNFTISVTTEILPVSMTKTSVDCTMYICGDSTECSNLLLQYGSFCTQLNRALTGIAVEQDKNTQEVFAQVKQIYKTPPIKDFGGFNFSQILPDPSKRSFIEDLLFNKVTLQKFNGLTVLPPLLTDEMIAQYTSALLAGTITSGWTFGAGAALQIPFAMQMAYRFNGIGVTQNVLYENQKLIANQFNSAIGKIQDSLSSTASALGKLQDVVNQNAQALNTLVKQLSSNFGAISSVLNDILSRLDPPEAEVQIDRLITGRLQSLQTYVTQQLIRAAEIRASANLAATKMSECVLGQSKRVDFCGKGYHLMSFPQSAPHGVVFLHVTYVPAQEKNFTTAPAICHDGKAHFPREGVFVSNGTHWFVTQRNFYEPQIITTDNTFVSGNCDVVIGIVNNTVYDPLQPELD
C: AYTNSFTRGVYYPDKVFRSSVLHSTQDLFLPFFSNVTWFHDNPVLPFNDGVYFASTNIIRGWIFGTTLDSKTQSLLIVNNATNVVIKVCEFQFCNDPFFRVYSSANNCTFEYVSQPFLKNLREFVFKNIDGYFKIYSKHTPINLVRDLPQGFSALEPLVDLPIGINITRFQTLLALHGAAAYYVGYLQPRTFLLKYNENGTITDAVDCALDPLSETKCTLKSFTVEKGIYQTSNFRVQPTESIVRFPNITNLCPFGEVFNATRFASVYAWNRKRISNCVADYSVLYNSASFSTFKCYGVSPTKLNDLCFTNVYADSFVIRGDEVRQIAPGQTGKIADYNYKLPDDFTGCVIAWNSNNLDSYNYLYRNLKPFERDISTENCYFPLQSYGFQVGYQPYRVVVLSFELLHAPATVCGPKKSTNLVKNKCVNFNFNGLTGTGVLTESNKKFLPFQQFGRDIADTTDAVRDPQTLEILDITPCSFGGVSVITPGTNTSNQVAVLYQDVNCTEVNVFQTRAGCLIGAEHVNNSYECDIPIGAGICAVASQSIIAYTMSLGAENSVAYSNNSIAIPTNFTISVTTEILPVSMTKTSVDCTMYICGDSTECSNLLLQYGSFCTQLNRALTGIAVEQDKNTQEVFAQVKQIYKTPPIKDFGGFNFSQILPDPSKRSFIEDLLFNKVTLQKFNGLTVLPPLLTDEMIAQYTSALLAGTITSGWTFGAGAALQIPFAMQMAYRFNGIGVTQNVLYENQKLIANQFNSAIGKIQDSLSSTASALGKLQDVVNQNAQALNTLVKQLSSNFGAISSVLNDILSRLDPPEAEVQIDRLITGRLQSLQTYVTQQLIRAAEIRASANLAATKMSECVLGQSKRVDFCGKGYHLMSFPQSAPHGVVFLHVTYVPAQEKNFTTAPAICHDGKAHFPREGVFVSNGTHWFVTQRNFYEPQIITTDNTFVSGNCDVVIGIVNNTVYDPLQPELD
B: AYTNSFTRGVYYPDKVFRSSVLHSTQDLFLPFFSNVTWFHNPVLPFNDGVYFASTEKSNIIRGWIFGTTLDSKTQSLLIVNNATNVVIKVCEFQFCNDPFLSEFRVYSSANNCTFEYVSQPFLKNLREFVFKNIDGYFKIYSKHTPPQGFSALEPLVDLPIGINITRFQTLLAAYYVGYLQPRTFLLKYNENGTITDAVDCALDPLSETKCTLKSFTVEKGIYQTSNFRVQPTESIVRFPNITNLCPFGEVFNATRFASVYAWNRKRISNCVADYSVLYNSASFSTFKCYGVSPTKLNDLCFTNVYADSFVIRGDEVRQIAPGQTGKIADYNYKLPDDFTGCVIAWNSNNLDSYNYLYRNLKPFERDISTEIYNCYFPLQSYGFQPTVGYQPYRVVVLSFELLHAPATVCGPKKSTNLVKNKCVNFNFNGLTGTGVLTESNKKFLPFQQFGRDIADTTDAVRDPQTLEILDITPCSFGGVSVITPGTNTSNQVAVLYQDVNCTEVTGSNVFQTRAGCLIGAEHVNNSYECDIPIGAGICAVASQSIIAYTMSLGAENSVAYSNNSIAIPTNFTISVTTEILPVSMTKTSVDCTMYICGDSTECSNLLLQYGSFCTQLNRALTGIAVEQDKNTQEVFAQVKQIYKTPPIKDFGGFNFSQILPDPSKRSFIEDLLFNKVTLQKFNGLTVLPPLLTDEMIAQYTSALLAGTITSGWTFGAGAALQIPFAMQMAYRFNGIGVTQNVLYENQKLIANQFNSAIGKIQDSLSSTASALGKLQDVVNQNAQALNTLVKQLSSNFGAISSVLNDILSRLDPPEAEVQIDRLITGRLQSLQTYVTQQLIRAAEIRASANLAATKMSECVLGQSKRVDFCGKGYHLMSFPQSAPHGVVFLHVTYVPAQEKNFTTAPAICHDGKAHFPREGVFVSNGTHWFVTQRNFYEPQIITTDNTFVSGNCDVVIGIVNNTVYDPLQPELD
input PDB
Selected Chain(s) A,C,B
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode Yes
Automated mutations No
Error log
One of Aggrescan3D modules (CABS) encountered an error. 
##############################################################################################################
[INFO]       Logger:   Verbosity set to: 4 - [DEBUG]                                               (00:00:07)
[WARNING]    JOB:      /home/shared_halny/CABSservices/AGRESCAN2/playground/f55e8bf1578b2c9/CABS_s 
                       im already exists. Output data will be overwritten.                         (00:00:07)
[DEBUG]      Protein:  Preparing the complex                                                       (00:00:07)
[DEBUG]      PDB:      Creating Pdb object from input.pdb                                          (00:00:07)
[DEBUG]      PDB:      Processing input.pdb                                                        (00:00:07)
[DEBUG]      PDB:      Removing alternative locations from input.pdb                               (00:00:07)
[DEBUG]      PDB:      Removing water molecules from input.pdb                                     (00:00:07)
[DEBUG]      PDB:      Scanning input.pdb for non-standard amino acids                             (00:00:08)
[DEBUG]      PDB:      Removing heteroatoms from input.pdb                                         (00:00:20)
[DEBUG]      PDB:      Selecting [name CA] from input.pdb                                          (00:00:21)
[INFO]       Protein:  Loading input.pdb as input protein                                          (00:00:22)
[DEBUG]      PDB:      Running DSSP                                                                (00:00:24)
[DEBUG]      PDB:      DSSP successful                                                             (00:00:24)
[OUT FILES]  Logger:   Saving DSSP output to /home/shared_halny/CABSservices/AGRESCAN2/playground/ 
                       f55e8bf1578b2c9/CABS_sim/output_data/DSSP_output_input.txt                  (00:00:24)
[CRITICAL]   CABSflex: list index out of range list index out of range: list index out of range    (00:00:33)
Traceback (most recent call last):
  File "/home/shared_halny/CABSservices/CABS/__main__.py", line 55, in run
    job.run()
  File "/shared/CABSservices/CABS/job.py", line 172, in run
    self.setup_job()
  File "/shared/CABSservices/CABS/job.py", line 692, in setup_job
    work_dir=self.work_dir,
  File "/shared/CABSservices/CABS/protein.py", line 271, in __init__
    protein, flexibility=flexibility, exclude=exclude, weights=weights, work_dir=work_dir
  File "/shared/CABSservices/CABS/protein.py", line 95, in __init__
    self.old_ids = self.atoms.update_sec(ss).fix_broken_chains()
  File "/shared/CABSservices/CABS/atom.py", line 723, in fix_broken_chains
    chid = sorted(re.sub('[' + used_letters + ']', '', ascii_uppercase))[0]
IndexError: list index out of range

Laboratory of Theory of Biopolymers 2018