Project name: testttttttt

Status: done

Started: 2026-03-24 02:52:56
Chain sequence(s) A: YKYHEKYQLLRDAYDFSHPSGKMCGQDLDS
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                                                (00:00:31)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:03:16)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:03:16)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:03:16)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:03:16)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:03:16)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:03:16)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:03:16)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:03:16)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:03:16)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:03:16)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:03:16)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:03:17)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:03:17)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:18)
Show buried residues
Minimal score value
-2.4715
Maximal score value
0.7098
Average score
-0.9146
Total score value
-27.4379
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 -0.4379
2 K A -1.7783
3 Y A -0.6285
4 H A -1.6315
5 E A -2.4715
6 K A -1.9754
7 Y A -0.1394
8 Q A -1.4342
9 L A -0.0820
10 L A 0.7098
11 R A -1.1157
12 D A -1.4294
13 A A 0.0984
14 Y A -0.8518
15 D A -1.1528
16 F A 0.5513
17 S A -0.4427
18 H A -1.3565
19 P A -0.6245
20 S A -0.8124
21 G A -1.2028
22 K A -1.4123
23 M A -0.5725
24 C A -0.1149
25 G A -0.8272
26 Q A -1.3204
27 D A -1.6756
28 L A -0.1644
29 D A -1.8259
30 S A -1.3169
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, -0.9146 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_1 -0.9146 View CSV PDB
input -0.9439 View CSV PDB
model_4 -0.9804 View CSV PDB
model_3 -0.9915 View CSV PDB
model_8 -1.0111 View CSV PDB
model_9 -1.0529 View CSV PDB
model_7 -1.1812 View CSV PDB
CABS_average -1.2057 View CSV PDB
model_5 -1.3186 View CSV PDB
model_2 -1.3275 View CSV PDB
model_0 -1.3845 View CSV PDB
model_11 -1.4198 View CSV PDB
model_6 -1.4206 View CSV PDB
model_10 -1.466 View CSV PDB