| 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'
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