Project name: aad18b1889dbc74

Status: done

Started: 2026-03-22 01:44:41
Chain sequence(s) A: RYTDDGETLMEEALRQQELEQRDTICYRNT
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                                          (00:00:02)
[INFO]       CABS:     Running CABS flex simulation                                                (00:00:53)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:04:10)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:04:10)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:04:10)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:04:10)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:04:10)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:04:11)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:04:11)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:04:11)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:04:11)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:04:11)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:04:11)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:04:11)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:04:11)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:12)
Show buried residues
Minimal score value
-3.8118
Maximal score value
0.7355
Average score
-1.7369
Total score value
-52.108
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 R A -1.8344
2 Y A -0.6834
3 T A -1.5095
4 D A -2.5003
5 D A -1.7067
6 G A -1.6875
7 E A -2.3314
8 T A -1.3098
9 L A -0.1348
10 M A -0.4166
11 E A -2.5814
12 E A -2.5814
13 A A -1.3294
14 L A -0.8961
15 R A -3.3710
16 Q A -3.6756
17 Q A -3.7028
18 E A -3.4993
19 L A -2.6186
20 E A -3.8118
21 Q A -2.9573
22 R A -2.3707
23 D A -2.0362
24 T A -1.0564
25 I A 0.6440
26 C A 0.7355
27 Y A 0.3826
28 R A -1.2289
29 N A -1.3917
30 T A -0.6471
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, -1.7369 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_8 -1.7369 View CSV PDB
model_3 -1.8149 View CSV PDB
model_2 -1.8497 View CSV PDB
model_11 -1.9339 View CSV PDB
model_6 -1.9411 View CSV PDB
model_5 -1.9793 View CSV PDB
CABS_average -1.9978 View CSV PDB
model_0 -2.0151 View CSV PDB
model_1 -2.0222 View CSV PDB
model_10 -2.0346 View CSV PDB
input -2.1463 View CSV PDB
model_9 -2.1576 View CSV PDB
model_7 -2.1647 View CSV PDB
model_4 -2.324 View CSV PDB