Project name: 723f89c23a045f4 [mutate: SQ331A]

Status: done

Started: 2026-06-01 18:51:17
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 SQ331A
Energy difference between WT (input) and mutated protein (by FoldX) -0.440762 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                                         (00:01:17)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:01:17)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:01:17)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:01:17)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:01:17)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:01:17)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:01:17)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:01:17)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:01:17)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:01:17)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:01:17)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:01:17)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:01:18)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:19)
Show buried residues
Minimal score value
0.1481
Maximal score value
3.9919
Average score
2.151
Total score value
25.812
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 0.4001
327 A A 2.0496
328 V A 3.5560
329 V A 3.9919
330 Y A 2.8436
331 Q A 0.4366 mutated: SQ331A
332 G A 0.1481
333 S A 1.8091
334 L A 3.4146
335 Y A 3.6177
336 F A 3.1656
337 Q A 0.3791
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, 2.151 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_10 2.151 View CSV PDB
model_5 2.1363 View CSV PDB
model_3 2.0912 View CSV PDB
model_8 2.0871 View CSV PDB
model_11 2.0051 View CSV PDB
model_2 2.005 View CSV PDB
CABS_average 2.0 View CSV PDB
model_6 1.9883 View CSV PDB
input 1.9676 View CSV PDB
model_4 1.939 View CSV PDB
model_1 1.9264 View CSV PDB
model_0 1.9037 View CSV PDB
model_7 1.8978 View CSV PDB
model_9 1.8689 View CSV PDB