Project name: dc28

Status: error

Started: 2025-12-11 12:12:01
Chain sequence(s) H: DVQLQESGGGSVQAGGSLRLSCEASGNTYCVGWFRQGPGKEREGVAAIARLTGRALYDDSVKGRFTISQDNAKNTLYLQMNDLKPEDTAMYYCAADRCPAGTWLRADEYKYWGQGTQVTVSS
input PDB
Selected Chain(s) H
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations No
alphaCutter usage No
Dynamic mode Yes
Automated mutations No
Error log
One of Aggrescan4D modules (CABS) encountered an error. 
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[INFO]       Logger:   Verbosity set to: 4 - [DEBUG]                                               (00:00:04)
[WARNING]    JOB:      /STORAGE/DATA/lcbio/aggreskan/d886c7811962d6e/CABS_sim already exists.      
                       Output data will be overwritten.                                            (00:00:04)
[DEBUG]      Protein:  Preparing the complex                                                       (00:00:04)
[DEBUG]      PDB:      Creating Pdb object from input.pdb                                          (00:00:04)
[DEBUG]      PDB:      Processing input.pdb                                                        (00:00:04)
[DEBUG]      PDB:      Removing alternative locations from input.pdb                               (00:00:04)
[DEBUG]      PDB:      Removing water molecules from input.pdb                                     (00:00:04)
[DEBUG]      PDB:      Scanning input.pdb for non-standard amino acids                             (00:00:04)
[DEBUG]      PDB:      Removing heteroatoms from input.pdb                                         (00:00:04)
[DEBUG]      PDB:      Selecting [name CA] from input.pdb                                          (00:00:04)
[INFO]       Protein:  Loading input.pdb as input protein                                          (00:00:04)
[DEBUG]      PDB:      Running DSSP                                                                (00:00:04)
[DEBUG]      PDB:      DSSP successful                                                             (00:00:04)
[OUT FILES]  Logger:   Saving DSSP output to /STORAGE/DATA/lcbio/aggreskan/d886c7811962d6e/CABS_si 
                       m/output_data/DSSP_output_input.txt                                         (00:00:04)
[WARNING]    Protein:  Could not read weights file: gauss                                          (00:00:05)
[WARNING]    Protein:  Using default weights(1.0) for all atoms.                                   (00:00:05)
[DEBUG]      Protein:  Complex successfully created                                                (00:00:05)
[INFO]       CABS:     Setting up CABS simulation.                                                 (00:00:05)
[DEBUG]      CABS:     Loading structures...                                                       (00:00:05)
[DEBUG]      CABS:     Loading restraints...                                                       (00:00:05)
[DEBUG]      CABS:     Building exe...                                                             (00:00:05)
[DEBUG]      JOB:      Loading trajectories from the CABS run                                      (00:08:24)
[INFO]       JOB:      Trajectories loaded successfully                                            (00:08:27)
[INFO]       JOB:      Input loaded as reference.                                                  (00:08:27)
[OUT FILES]  JOB:      Saving pdb files to                                                         
                       /STORAGE/DATA/lcbio/aggreskan/d886c7811962d6e/CABS_sim/output_pdbs          (00:08:45)
[OUT FILES]  JOB:      Saving replicas...                                                          (00:08:45)
[OUT FILES]  JOB:      Saving clusters...                                                          (00:08:56)
[OUT FILES]  JOB:      Saving starting structure...                                                (00:09:04)
[OUT FILES]  JOB:      Saving final models (in AA representation)                                  (00:09:04)
[DEBUG]      PDB:      Creating Pdb object from /STORAGE/DATA/lcbio/aggreskan/d886c7811962d6e/CABS 
                       _sim/output_pdbs/model_0.pdb                                                (00:09:40)
[DEBUG]      PDB:      Processing /STORAGE/DATA/lcbio/aggreskan/d886c7811962d6e/CABS_sim/output_pd 
                       bs/model_0.pdb                                                              (00:09:40)
[DEBUG]      PDB:      Removing alternative locations from /STORAGE/DATA/lcbio/aggreskan/d886c7811 
                       962d6e/CABS_sim/output_pdbs/model_0.pdb                                     (00:09:40)
[DEBUG]      PDB:      Removing water molecules from /STORAGE/DATA/lcbio/aggreskan/d886c7811962d6e 
                       /CABS_sim/output_pdbs/model_0.pdb                                           (00:09:40)
[DEBUG]      PDB:      Scanning /STORAGE/DATA/lcbio/aggreskan/d886c7811962d6e/CABS_sim/output_pdbs 
                       /model_0.pdb for non-standard amino acids                                   (00:09:40)
[DEBUG]      PDB:      Removing heteroatoms from /STORAGE/DATA/lcbio/aggreskan/d886c7811962d6e/CAB 
                       S_sim/output_pdbs/model_0.pdb                                               (00:09:40)
[DEBUG]      PDB:      Running DSSP                                                                (00:09:40)
[DEBUG]      PDB:      DSSP successful                                                             (00:09:40)
[DEBUG]      PDB:      Creating Pdb object from /STORAGE/DATA/lcbio/aggreskan/d886c7811962d6e/CABS 
                       _sim/output_pdbs/model_1.pdb                                                (00:10:14)
[DEBUG]      PDB:      Processing /STORAGE/DATA/lcbio/aggreskan/d886c7811962d6e/CABS_sim/output_pd 
                       bs/model_1.pdb                                                              (00:10:14)
[DEBUG]      PDB:      Removing alternative locations from /STORAGE/DATA/lcbio/aggreskan/d886c7811 
                       962d6e/CABS_sim/output_pdbs/model_1.pdb                                     (00:10:14)
[DEBUG]      PDB:      Removing water molecules from /STORAGE/DATA/lcbio/aggreskan/d886c7811962d6e 
                       /CABS_sim/output_pdbs/model_1.pdb                                           (00:10:14)
[DEBUG]      PDB:      Scanning /STORAGE/DATA/lcbio/aggreskan/d886c7811962d6e/CABS_sim/output_pdbs 
                       /model_1.pdb for non-standard amino acids                                   (00:10:14)
[DEBUG]      PDB:      Removing heteroatoms from /STORAGE/DATA/lcbio/aggreskan/d886c7811962d6e/CAB 
                       S_sim/output_pdbs/model_1.pdb                                               (00:10:14)
[DEBUG]      PDB:      Running DSSP                                                                (00:10:14)
[DEBUG]      PDB:      DSSP successful                                                             (00:10:14)
[DEBUG]      PDB:      Creating Pdb object from /STORAGE/DATA/lcbio/aggreskan/d886c7811962d6e/CABS 
                       _sim/output_pdbs/model_2.pdb                                                (00:10:48)
[DEBUG]      PDB:      Processing /STORAGE/DATA/lcbio/aggreskan/d886c7811962d6e/CABS_sim/output_pd 
                       bs/model_2.pdb                                                              (00:10:48)
[DEBUG]      PDB:      Removing alternative locations from /STORAGE/DATA/lcbio/aggreskan/d886c7811 
                       962d6e/CABS_sim/output_pdbs/model_2.pdb                                     (00:10:48)
[DEBUG]      PDB:      Removing water molecules from /STORAGE/DATA/lcbio/aggreskan/d886c7811962d6e 
                       /CABS_sim/output_pdbs/model_2.pdb                                           (00:10:48)
[DEBUG]      PDB:      Scanning /STORAGE/DATA/lcbio/aggreskan/d886c7811962d6e/CABS_sim/output_pdbs 
                       /model_2.pdb for non-standard amino acids                                   (00:10:48)
[DEBUG]      PDB:      Removing heteroatoms from /STORAGE/DATA/lcbio/aggreskan/d886c7811962d6e/CAB 
                       S_sim/output_pdbs/model_2.pdb                                               (00:10:48)
[DEBUG]      PDB:      Running DSSP                                                                (00:10:48)
[DEBUG]      PDB:      DSSP successful                                                             (00:10:48)
[CRITICAL]   CABSflex: invalid literal for int() with base 10: '112A' invalid literal for int()    
                       with base 10: '112A': invalid literal for int() with base 10: '112A'        (00:10:48)
Traceback (most recent call last):
  File "/home/users/lcbio/anaconda2/envs/exec/lib/python2.7/site-packages/CABS/__main__.py", line 55, in run
    job.run()
  File "/home/users/lcbio/anaconda2/envs/exec/lib/python2.7/site-packages/CABS/job.py", line 189, in run
    self.save_models()
  File "/home/users/lcbio/anaconda2/envs/exec/lib/python2.7/site-packages/CABS/job.py", line 474, in save_models
    ssh = mod.mk_ss_header()
  File "/home/users/lcbio/anaconda2/envs/exec/lib/python2.7/site-packages/CABS/pdblib.py", line 340, in mk_ss_header
    atSt = max(self.atoms.select('RESNUM %s' % stNm).select('CHAIN %s' % stChID).select('NAME CA'))
  File "/home/users/lcbio/anaconda2/envs/exec/lib/python2.7/site-packages/CABS/atom.py", line 615, in select
    return Atoms([a for a in self if a.match(s)])
  File "/home/users/lcbio/anaconda2/envs/exec/lib/python2.7/site-packages/CABS/atom.py", line 201, in match
    pattern[i] = str(self.match_token(t))
  File "/home/users/lcbio/anaconda2/envs/exec/lib/python2.7/site-packages/CABS/atom.py", line 182, in match_token
    return self.resnum in smart_flatten(args)
  File "/home/users/lcbio/anaconda2/envs/exec/lib/python2.7/site-packages/CABS/utils.py", line 869, in smart_flatten
    fl.append(int(i))
ValueError: invalid literal for int() with base 10: '112A'