Project name: 77ebf60fa0e840c

Status: done

Started: 2026-03-24 20:26:17
Chain sequence(s) A: TEGRAEDNGRVYQSQGDQHITEH
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                                                (00:00:17)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:02:25)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:02:25)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:02:25)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:02:25)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:02:25)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:02:25)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:02:25)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:02:25)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:02:25)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:02:25)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:02:26)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:02:26)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:02:26)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:27)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:27)
Show buried residues
Minimal score value
-2.9338
Maximal score value
0.8051
Average score
-1.0897
Total score value
-25.0642
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 T A -1.1394
2 E A -2.0460
3 G A -2.3905
4 R A -2.9338
5 A A -1.8989
6 E A -2.0253
7 D A 0.0000
8 N A -2.4304
9 G A -1.2579
10 R A 0.0000
11 V A 0.6089
12 Y A -0.1772
13 Q A -1.0376
14 S A -1.0585
15 Q A -1.3870
16 G A -1.0668
17 D A -1.0631
18 Q A -1.4131
19 H A -0.4104
20 I A 0.8051
21 T A -0.4056
22 E A -1.1155
23 H A -1.2212
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, -1.0897 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_5 -1.0897 View CSV PDB
model_10 -1.4167 View CSV PDB
model_6 -1.4641 View CSV PDB
model_2 -1.991 View CSV PDB
input -2.0407 View CSV PDB
model_0 -2.1013 View CSV PDB
CABS_average -2.1027 View CSV PDB
model_8 -2.1366 View CSV PDB
model_1 -2.1492 View CSV PDB
model_3 -2.2343 View CSV PDB
model_7 -2.4197 View CSV PDB
model_11 -2.7211 View CSV PDB
model_4 -2.7516 View CSV PDB
model_9 -2.7573 View CSV PDB