Project name: 80953822b6ded37

Status: done

Started: 2026-06-01 15:21:54
Chain sequence(s) A: GAVVYSSGSLYFQ
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations No
alphaCutter usage No
Dynamic mode Yes
Automated mutations No
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       CABS:     Running CABS flex simulation                                                (00:00:05)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:01:50)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:01:50)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:01:50)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:01:50)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:01:50)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:01:50)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:01:50)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:01:50)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:01:50)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:01:50)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:01:50)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:01:50)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:01:50)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:52)
Show buried residues
Minimal score value
0.3864
Maximal score value
4.1571
Average score
2.4567
Total score value
29.4799
Download the table (csv)

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan4D score mutation
326 G A 2.2860
327 A A 1.9959
328 V A 3.6702
329 V A 4.1571
330 Y A 2.9855
331 S A 1.2090
332 G A 0.5575
333 S A 2.2183
334 L A 3.6328
335 Y A 3.5921
336 F A 2.7891
337 Q A 0.3864
Download PDB file
View in 3Dmol

CABS-flex predictions of flexibility of input structure

In dynamic mode, A4D 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 A4D scores are provided below in the table.
The right panel presents comparison of the most aggregation prone model (with the highest A4D score, 2.4567 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 A4D Score
model_2 2.4567 View CSV PDB
model_3 2.3872 View CSV PDB
model_8 2.3399 View CSV PDB
model_11 2.3393 View CSV PDB
model_6 2.3256 View CSV PDB
model_10 2.2529 View CSV PDB
model_9 2.2518 View CSV PDB
model_7 2.241 View CSV PDB
CABS_average 2.2136 View CSV PDB
input 2.1837 View CSV PDB
model_1 2.1223 View CSV PDB
model_0 2.1042 View CSV PDB
model_4 1.9249 View CSV PDB
model_5 1.8169 View CSV PDB