Project name: 3b5a4e680186fad

Status: done

Started: 2026-05-08 22:59:10
Chain sequence(s) A: EGTFTSDVSSYLEGQAAKEFIAWLVRGRG
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       CABS:     Running CABS flex simulation                                                (00:00:21)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:02:38)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:02:38)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:02:38)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:02:38)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:02:38)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:02:38)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:02:38)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:02:38)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:02:38)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:02:38)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:02:38)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:02:38)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:02:39)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:42)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:42)
Show buried residues
Minimal score value
-1.7281
Maximal score value
3.0156
Average score
0.1773
Total score value
5.1414
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
1 E A -1.7281
2 G A -0.7458
3 T A 0.0462
4 F A 1.1279
5 T A 0.3086
6 S A -0.1312
7 D A -0.1124
8 V A 0.8259
9 S A 0.1377
10 S A -0.1240
11 Y A 0.7874
12 L A 0.6379
13 E A -1.6656
14 G A -1.0981
15 Q A -1.4305
16 A A -0.6979
17 A A -0.3157
18 K A -1.2293
19 E A -0.0717
20 F A 2.5860
21 I A 3.0156
22 A A 1.9812
23 W A 2.2644
24 L A 2.4520
25 V A 2.0643
26 R A -0.2809
27 G A -0.8069
28 R A -1.7177
29 G A -0.9379
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, 0.1773 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 0.1773 View CSV PDB
model_1 0.1192 View CSV PDB
model_2 0.0725 View CSV PDB
model_5 0.0513 View CSV PDB
model_8 -0.0202 View CSV PDB
model_7 -0.0319 View CSV PDB
CABS_average -0.0594 View CSV PDB
model_9 -0.0845 View CSV PDB
model_6 -0.0861 View CSV PDB
model_4 -0.1082 View CSV PDB
model_10 -0.1487 View CSV PDB
model_3 -0.2336 View CSV PDB
input -0.3293 View CSV PDB
model_11 -0.4197 View CSV PDB