Project name: a64bb9e1ed609a3

Status: error

Started: 2021-08-27 08:52:00
Settings
Chain sequence(s) A: IVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGADIALLELEEPVNVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKVPIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPK
input PDB
Selected Chain(s) A
Distance of aggregation 5 Å
FoldX usage Yes
Dynamic mode Yes
Automated mutations No
Error log
One of Aggrescan3D modules (CABS) encountered an error. 
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[INFO]       Logger:   Verbosity set to: 4 - [DEBUG]                                               (00:01:33)
[WARNING]    JOB:      /STORAGE/DATA/lcbio/aggreskan/a64bb9e1ed609a3/CABS_sim already exists.      
                       Output data will be overwritten.                                            (00:01:33)
[DEBUG]      Protein:  Preparing the complex                                                       (00:01:33)
[DEBUG]      PDB:      Creating Pdb object from input.pdb                                          (00:01:33)
[DEBUG]      PDB:      Processing input.pdb                                                        (00:01:33)
[DEBUG]      PDB:      Removing alternative locations from input.pdb                               (00:01:33)
[DEBUG]      PDB:      Removing water molecules from input.pdb                                     (00:01:33)
[DEBUG]      PDB:      Scanning input.pdb for non-standard amino acids                             (00:01:33)
[DEBUG]      PDB:      Removing heteroatoms from input.pdb                                         (00:01:33)
[DEBUG]      PDB:      Selecting [name CA] from input.pdb                                          (00:01:33)
[INFO]       Protein:  Loading input.pdb as input protein                                          (00:01:33)
[DEBUG]      PDB:      Running DSSP                                                                (00:01:33)
[DEBUG]      PDB:      DSSP successful                                                             (00:01:33)
[OUT FILES]  Logger:   Saving DSSP output to /STORAGE/DATA/lcbio/aggreskan/a64bb9e1ed609a3/CABS_si 
                       m/output_data/DSSP_output_input.txt                                         (00:01:34)
[WARNING]    Protein:  Could not read weights file: gauss                                          (00:01:34)
[WARNING]    Protein:  Using default weights(1.0) for all atoms.                                   (00:01:34)
[DEBUG]      Protein:  Complex successfully created                                                (00:01:34)
[INFO]       CABS:     Setting up CABS simulation.                                                 (00:01:34)
[DEBUG]      CABS:     Loading structures...                                                       (00:01:34)
[DEBUG]      CABS:     Loading restraints...                                                       (00:01:36)
[DEBUG]      CABS:     Building exe...                                                             (00:01:36)
[DEBUG]      JOB:      Loading trajectories from the CABS run                                      (00:26:40)
[INFO]       JOB:      Trajectories loaded successfully                                            (00:26:44)
[INFO]       JOB:      Input loaded as reference.                                                  (00:26:44)
[OUT FILES]  JOB:      Saving pdb files to                                                         
                       /STORAGE/DATA/lcbio/aggreskan/a64bb9e1ed609a3/CABS_sim/output_pdbs          (00:27:05)
[OUT FILES]  JOB:      Saving replicas...                                                          (00:27:05)
[OUT FILES]  JOB:      Saving clusters...                                                          (00:27:29)
[OUT FILES]  JOB:      Saving starting structure...                                                (00:27:50)
[OUT FILES]  JOB:      Saving final models (in AA representation)                                  (00:27:50)
[DEBUG]      PDB:      Creating Pdb object from /STORAGE/DATA/lcbio/aggreskan/a64bb9e1ed609a3/CABS 
                       _sim/output_pdbs/model_0.pdb                                                (00:29:30)
[DEBUG]      PDB:      Processing /STORAGE/DATA/lcbio/aggreskan/a64bb9e1ed609a3/CABS_sim/output_pd 
                       bs/model_0.pdb                                                              (00:29:30)
[DEBUG]      PDB:      Removing alternative locations from /STORAGE/DATA/lcbio/aggreskan/a64bb9e1e 
                       d609a3/CABS_sim/output_pdbs/model_0.pdb                                     (00:29:30)
[DEBUG]      PDB:      Removing water molecules from /STORAGE/DATA/lcbio/aggreskan/a64bb9e1ed609a3 
                       /CABS_sim/output_pdbs/model_0.pdb                                           (00:29:30)
[DEBUG]      PDB:      Scanning /STORAGE/DATA/lcbio/aggreskan/a64bb9e1ed609a3/CABS_sim/output_pdbs 
                       /model_0.pdb for non-standard amino acids                                   (00:29:30)
[DEBUG]      PDB:      Removing heteroatoms from /STORAGE/DATA/lcbio/aggreskan/a64bb9e1ed609a3/CAB 
                       S_sim/output_pdbs/model_0.pdb                                               (00:29:30)
[DEBUG]      PDB:      Running DSSP                                                                (00:29:30)
[DEBUG]      PDB:      DSSP successful                                                             (00:29:30)
[DEBUG]      PDB:      Creating Pdb object from /STORAGE/DATA/lcbio/aggreskan/a64bb9e1ed609a3/CABS 
                       _sim/output_pdbs/model_1.pdb                                                (00:30:54)
[DEBUG]      PDB:      Processing /STORAGE/DATA/lcbio/aggreskan/a64bb9e1ed609a3/CABS_sim/output_pd 
                       bs/model_1.pdb                                                              (00:30:54)
[DEBUG]      PDB:      Removing alternative locations from /STORAGE/DATA/lcbio/aggreskan/a64bb9e1e 
                       d609a3/CABS_sim/output_pdbs/model_1.pdb                                     (00:30:54)
[DEBUG]      PDB:      Removing water molecules from /STORAGE/DATA/lcbio/aggreskan/a64bb9e1ed609a3 
                       /CABS_sim/output_pdbs/model_1.pdb                                           (00:30:54)
[DEBUG]      PDB:      Scanning /STORAGE/DATA/lcbio/aggreskan/a64bb9e1ed609a3/CABS_sim/output_pdbs 
                       /model_1.pdb for non-standard amino acids                                   (00:30:54)
[DEBUG]      PDB:      Removing heteroatoms from /STORAGE/DATA/lcbio/aggreskan/a64bb9e1ed609a3/CAB 
                       S_sim/output_pdbs/model_1.pdb                                               (00:30:55)
[DEBUG]      PDB:      Running DSSP                                                                (00:30:55)
[DEBUG]      PDB:      DSSP successful                                                             (00:30:55)
[DEBUG]      PDB:      Creating Pdb object from /STORAGE/DATA/lcbio/aggreskan/a64bb9e1ed609a3/CABS 
                       _sim/output_pdbs/model_2.pdb                                                (00:32:23)
[DEBUG]      PDB:      Processing /STORAGE/DATA/lcbio/aggreskan/a64bb9e1ed609a3/CABS_sim/output_pd 
                       bs/model_2.pdb                                                              (00:32:23)
[DEBUG]      PDB:      Removing alternative locations from /STORAGE/DATA/lcbio/aggreskan/a64bb9e1e 
                       d609a3/CABS_sim/output_pdbs/model_2.pdb                                     (00:32:23)
[DEBUG]      PDB:      Removing water molecules from /STORAGE/DATA/lcbio/aggreskan/a64bb9e1ed609a3 
                       /CABS_sim/output_pdbs/model_2.pdb                                           (00:32:23)
[DEBUG]      PDB:      Scanning /STORAGE/DATA/lcbio/aggreskan/a64bb9e1ed609a3/CABS_sim/output_pdbs 
                       /model_2.pdb for non-standard amino acids                                   (00:32:24)
[DEBUG]      PDB:      Removing heteroatoms from /STORAGE/DATA/lcbio/aggreskan/a64bb9e1ed609a3/CAB 
                       S_sim/output_pdbs/model_2.pdb                                               (00:32:24)
[DEBUG]      PDB:      Running DSSP                                                                (00:32:24)
[DEBUG]      PDB:      DSSP successful                                                             (00:32:24)
[DEBUG]      PDB:      Creating Pdb object from /STORAGE/DATA/lcbio/aggreskan/a64bb9e1ed609a3/CABS 
                       _sim/output_pdbs/model_3.pdb                                                (00:33:55)
[DEBUG]      PDB:      Processing /STORAGE/DATA/lcbio/aggreskan/a64bb9e1ed609a3/CABS_sim/output_pd 
                       bs/model_3.pdb                                                              (00:33:55)
[DEBUG]      PDB:      Removing alternative locations from /STORAGE/DATA/lcbio/aggreskan/a64bb9e1e 
                       d609a3/CABS_sim/output_pdbs/model_3.pdb                                     (00:33:55)
[DEBUG]      PDB:      Removing water molecules from /STORAGE/DATA/lcbio/aggreskan/a64bb9e1ed609a3 
                       /CABS_sim/output_pdbs/model_3.pdb                                           (00:33:55)
[DEBUG]      PDB:      Scanning /STORAGE/DATA/lcbio/aggreskan/a64bb9e1ed609a3/CABS_sim/output_pdbs 
                       /model_3.pdb for non-standard amino acids                                   (00:33:55)
[DEBUG]      PDB:      Removing heteroatoms from /STORAGE/DATA/lcbio/aggreskan/a64bb9e1ed609a3/CAB 
                       S_sim/output_pdbs/model_3.pdb                                               (00:33:55)
[DEBUG]      PDB:      Running DSSP                                                                (00:33:55)
[DEBUG]      PDB:      DSSP successful                                                             (00:33:55)
[CRITICAL]   CABSflex: invalid literal for int() with base 10: '60B' invalid literal for int()     
                       with base 10: '60B': invalid literal for int() with base 10: '60B'          (00:33:56)
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 356, 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: '60B'

Laboratory of Theory of Biopolymers 2018