Project name: bc6446605131a51

Status: done

Started: 2021-10-13 19:56:06
Settings
Chain sequence(s) A: FININNVINF
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode Yes
Automated mutations No
Downloads Download all the data
Simulation log
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:00)
[INFO]       CABS:     Running CABS flex simulation                                                (00:00:02)
[INFO]       Analysis: Starting Aggrescan3D on model_10.pdb                                        (00:01:21)
[INFO]       Analysis: Starting Aggrescan3D on model_3.pdb                                         (00:01:21)
[INFO]       Analysis: Starting Aggrescan3D on model_7.pdb                                         (00:01:21)
[INFO]       Analysis: Starting Aggrescan3D on model_6.pdb                                         (00:01:21)
[INFO]       Analysis: Starting Aggrescan3D on model_11.pdb                                        (00:01:21)
[INFO]       Analysis: Starting Aggrescan3D on model_0.pdb                                         (00:01:21)
[INFO]       Analysis: Starting Aggrescan3D on model_5.pdb                                         (00:01:21)
[INFO]       Analysis: Starting Aggrescan3D on model_9.pdb                                         (00:01:21)
[INFO]       Analysis: Starting Aggrescan3D on model_2.pdb                                         (00:01:21)
[INFO]       Analysis: Starting Aggrescan3D on model_1.pdb                                         (00:01:21)
[INFO]       Analysis: Starting Aggrescan3D on model_4.pdb                                         (00:01:21)
[INFO]       Analysis: Starting Aggrescan3D on model_8.pdb                                         (00:01:22)
[INFO]       Analysis: Starting Aggrescan3D on input.pdb                                           (00:01:22)
[WARNING]    CABS:     Pymol failed to launch (most likely not present on the system).Couldn't     
                       create a superimposed picture of CABS input and output                      (00:01:22)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:22)
[CRITICAL]   pyMol:    Pymol encountered an error: /bin/sh: pymol: command not found Movie         
                       creation failed.                                                            (00:01:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:23)
Show buried residues

Minimal score value
-0.2137
Maximal score value
3.7495
Average score
2.2562
Total score value
22.5617

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan3D score mutation
residue index residue name chain Aggrescan3D score
mutation
1 F A 3.2311
2 I A 3.7495
3 N A 2.1467
4 I A 2.4153
5 N A 0.1196
6 N A -0.2137
7 V A 2.3316
8 I A 3.5336
9 N A 2.5544
10 F A 2.6936
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CABS-flex predictions of flexibility of input structure

In dynamic mode, A3D analysis is performed on the set of models reflecting fluctuations of the input structure (predicted by CABS-flex method, models are numbered from 0 to 11) and the input model. Their A3D scores are provided below in the table.
The right panel presents comparison of the most aggregation prone model (with the highest A3D score, 2.2562 in this case) with the input model (the most aggregation prone model in blue, input in red) and RMSF plot which shows the extent of residue fluctuations in Angstroms (predicted by CABS-flex).

Model
Average A3D Score
model_2 2.2562 View CSV PDB
model_1 2.1778 View CSV PDB
model_5 2.1318 View CSV PDB
model_3 2.0503 View CSV PDB
model_8 1.9819 View CSV PDB
model_10 1.9401 View CSV PDB
model_0 1.9109 View CSV PDB
model_6 1.7973 View CSV PDB
model_9 1.7505 View CSV PDB
model_4 1.6082 View CSV PDB
model_7 1.4416 View CSV PDB
model_11 1.3754 View CSV PDB
input 1.294 View CSV PDB
 

Laboratory of Theory of Biopolymers 2018