Project name: 48f8e3b464b50db [mutate: SR331A]

Status: done

Started: 2026-06-01 17:53:18
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 SR331A
Energy difference between WT (input) and mutated protein (by FoldX) -0.459364 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                                                       (00:00:03)
[INFO]       CABS:     Running CABS flex simulation                                                (00:00:08)
[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
-0.5876
Maximal score value
3.8872
Average score
1.9771
Total score value
23.725
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 0.5033
327 A A 2.4144
328 V A 3.7830
329 V A 3.8872
330 Y A 2.2169
331 R A -0.5876 mutated: SR331A
332 G A -0.3123
333 S A 1.4065
334 L A 3.5389
335 Y A 3.8755
336 F A 2.8336
337 Q A 0.1656
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, 1.9771 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_3 1.9771 View CSV PDB
model_4 1.9256 View CSV PDB
model_7 1.9099 View CSV PDB
model_6 1.9072 View CSV PDB
model_1 1.8924 View CSV PDB
input 1.8165 View CSV PDB
CABS_average 1.8108 View CSV PDB
model_5 1.7947 View CSV PDB
model_8 1.7653 View CSV PDB
model_10 1.7554 View CSV PDB
model_11 1.7538 View CSV PDB
model_0 1.7332 View CSV PDB
model_2 1.6738 View CSV PDB
model_9 1.6411 View CSV PDB