Project name: 390f7bafa01717f [mutate: SN331A]

Status: done

Started: 2026-06-01 19:00:48
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
Mutated residues SN331A
Energy difference between WT (input) and mutated protein (by FoldX) -0.55943 kcal/mol
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]       FoldX:    Building mutant model                                                       (00:00:04)
[INFO]       CABS:     Running CABS flex simulation                                                (00:00:06)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:01:20)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:01:20)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:01:20)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:01:20)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:01:20)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:01:20)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:01:20)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:01:20)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:01:20)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:01:20)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:01:20)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:01:20)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:01:20)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:21)
Show buried residues
Minimal score value
0.1969
Maximal score value
3.9012
Average score
2.2602
Total score value
27.123
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 0.7995
327 A A 2.7003
328 V A 3.7809
329 V A 3.9012
330 Y A 2.4692
331 N A 0.1969 mutated: SN331A
332 G A 0.8481
333 S A 1.8847
334 L A 3.6841
335 Y A 3.4669
336 F A 2.9379
337 Q A 0.4533
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, 2.2602 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_0 2.2602 View CSV PDB
model_1 2.1851 View CSV PDB
model_7 2.0354 View CSV PDB
model_11 2.0215 View CSV PDB
model_3 2.0209 View CSV PDB
input 1.9512 View CSV PDB
model_9 1.933 View CSV PDB
CABS_average 1.9319 View CSV PDB
model_5 1.9304 View CSV PDB
model_2 1.8936 View CSV PDB
model_8 1.8466 View CSV PDB
model_6 1.8167 View CSV PDB
model_10 1.6402 View CSV PDB
model_4 1.5991 View CSV PDB