Project name: e1c19bf6668a5f1

Status: done

Started: 2026-03-22 00:43:20
Chain sequence(s) A: YTDDGETLMEEALRQQELEQRDTICYRN
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]                                                (00:00:01)
[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]       CABS:     Running CABS flex simulation                                                (00:00:37)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:03:09)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:03:09)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:03:09)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:03:09)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:03:09)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:03:09)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:03:10)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:03:10)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:03:10)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:03:10)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:03:10)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:03:10)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:03:10)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:11)
Show buried residues
Minimal score value
-3.2755
Maximal score value
1.3558
Average score
-1.6544
Total score value
-46.3236
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 Y A 0.4350
2 T A -1.2597
3 D A -2.7908
4 D A -2.7446
5 G A -2.0187
6 E A -2.6885
7 T A -1.6451
8 L A -0.4314
9 M A -0.5262
10 E A -2.1613
11 E A -2.3947
12 A A -1.4394
13 L A -0.9641
14 R A -2.9875
15 Q A -3.1799
16 Q A -3.2755
17 E A -3.0100
18 L A -1.7269
19 E A -3.2298
20 Q A -2.7808
21 R A -1.9210
22 D A -1.7970
23 T A -0.7212
24 I A 1.3558
25 C A 0.7530
26 Y A 0.4883
27 R A -1.9452
28 N A -1.7164
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, -1.6544 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_7 -1.6544 View CSV PDB
model_4 -1.7164 View CSV PDB
model_1 -1.8225 View CSV PDB
model_11 -1.834 View CSV PDB
model_9 -1.8543 View CSV PDB
CABS_average -1.8949 View CSV PDB
model_5 -1.9285 View CSV PDB
model_3 -1.9365 View CSV PDB
model_0 -1.9454 View CSV PDB
model_6 -1.9745 View CSV PDB
input -1.9828 View CSV PDB
model_2 -2.009 View CSV PDB
model_10 -2.0294 View CSV PDB
model_8 -2.0338 View CSV PDB