Project name: SP2053_2 [mutate: IT32A, IT38A]

Status: error

Started: 2020-02-14 15:46:25
Settings
Chain sequence(s) A: FIDINDVIN
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode Yes
Automated mutations No
Mutated residues IT32A,IT38A
Energy difference between WT (input) and mutated protein (by FoldX) 0.0 kcal/mol
Error log
One of Aggrescan3D modules (CABS) encountered an error. 
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[INFO]       Logger:   Verbosity set to: 4 - [DEBUG]                                               (00:00:07)
[WARNING]    JOB:      /home/shared_halny/CABSservices/AGRESCAN2/playground/53d8f142ac296de/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                             (00:00:07)
[DEBUG]      PDB:      Removing heteroatoms from input.pdb                                         (00:00:07)
[DEBUG]      PDB:      Selecting [name CA] from input.pdb                                          (00:00:07)
[INFO]       Protein:  Loading input.pdb as input protein                                          (00:00:07)
[DEBUG]      PDB:      Running DSSP                                                                (00:00:07)
[DEBUG]      PDB:      DSSP successful                                                             (00:00:07)
[OUT FILES]  Logger:   Saving DSSP output to /home/shared_halny/CABSservices/AGRESCAN2/playground/ 
                       53d8f142ac296de/CABS_sim/output_data/DSSP_output_input.txt                  (00:00:07)
[WARNING]    Protein:  Could not read weights file: gauss                                          (00:00:07)
[WARNING]    Protein:  Using default weights(1.0) for all atoms.                                   (00:00:07)
[DEBUG]      Protein:  Complex successfully created                                                (00:00:07)
[INFO]       CABS:     Setting up CABS simulation.                                                 (00:00:07)
[DEBUG]      CABS:     Loading structures...                                                       (00:00:07)
[DEBUG]      CABS:     Loading restraints...                                                       (00:00:07)
[DEBUG]      CABS:     Building exe...                                                             (00:00:07)
[WARNING]    CABS:     Note: The following floating-point exceptions are signalling: IEEE_DENORMAL 
                       Note: The following floating-point exceptions are signalling: IEEE_DENORMAL (00:00:37)
[DEBUG]      JOB:      Loading trajectories from the CABS run                                      (00:00:37)
[CRITICAL]   CABSflex: Dynamic Kabsch did not converge in 100 steps. Dynamic Kabsch did not        
                       converge in 100 steps.: Dynamic Kabsch did not converge in 100 steps.       (00:00:41)
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 180, in run
    self.load_output(file_traf, file_seq)
  File "/shared/CABSservices/CABS/job.py", line 713, in load_output
    ret = super(FlexTask, self).load_output(*args, **kwargs)
  File "/shared/CABSservices/CABS/job.py", line 407, in load_output
    self.trajectory.superimpose_to(ic_stc, tt_stc)
  File "/shared/CABSservices/CABS/trajectory.py", line 264, in superimpose_to
    rmsd, rot, t_com, q_com = utils.dynamic_kabsch(target, query)
  File "/shared/CABSservices/CABS/utils.py", line 843, in dynamic_kabsch
    raise Exception('Dynamic Kabsch did not converge in %i steps.' % GAUSS_MAX_ITER)
Exception: Dynamic Kabsch did not converge in 100 steps.

Laboratory of Theory of Biopolymers 2018