Project name: 4019765deaaa73a [mutate: SW331A]

Status: done

Started: 2026-06-01 17:57:22
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 SW331A
Energy difference between WT (input) and mutated protein (by FoldX) 1.35607 kcal/mol

CAUTION: Your mutation/s can destabilize the protein structure
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                                         (00:01:27)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:01:27)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:01:27)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:01:27)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:01:27)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:01:27)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:01:27)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:01:27)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:01:27)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:01:27)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:01:27)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:01:27)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:01:27)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:28)
Show buried residues
Minimal score value
0.3408
Maximal score value
4.8159
Average score
2.7057
Total score value
32.4686
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 0.3408
327 A A 2.3441
328 V A 3.8679
329 V A 4.8159
330 Y A 3.6390
331 W A 2.2388 mutated: SW331A
332 G A 1.0560
333 S A 2.7318
334 L A 3.9056
335 Y A 4.1378
336 F A 2.9819
337 Q A 0.4090
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, 2.7057 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_6 2.7057 View CSV PDB
model_3 2.693 View CSV PDB
model_5 2.6817 View CSV PDB
model_7 2.6589 View CSV PDB
model_4 2.6468 View CSV PDB
model_2 2.6459 View CSV PDB
model_1 2.6405 View CSV PDB
CABS_average 2.5942 View CSV PDB
model_9 2.5682 View CSV PDB
model_0 2.5669 View CSV PDB
model_8 2.5384 View CSV PDB
model_10 2.5201 View CSV PDB
input 2.4187 View CSV PDB
model_11 2.2637 View CSV PDB