Project name: MUGA 1

Status: done

Started: 2026-03-10 08:50:48
Chain sequence(s) A: KWKVFKKIEKVGRNIRDGIIKAGPAIAVLGEAKSLG
input PDB
Selected Chain(s) A
Distance of aggregation 5 Å
FoldX usage No
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]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:00:01)
[INFO]       CABS:     Running CABS flex simulation                                                (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:02:45)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:02:45)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:02:45)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:02:45)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:02:45)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:02:45)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:02:45)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:02:46)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:02:46)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:02:46)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:02:46)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:02:46)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:02:46)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:47)
Show buried residues
Minimal score value
-2.3147
Maximal score value
2.3159
Average score
-0.036
Total score value
-1.2968
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 K A -1.4731
2 W A 0.5409
3 K A -1.1385
4 V A 1.8098
5 F A 2.0901
6 K A -0.8714
7 K A -1.2937
8 I A 1.6694
9 E A -0.8424
10 K A -0.6579
11 V A 1.3183
12 G A -0.4147
13 R A -2.3147
14 N A -1.4873
15 I A 1.1053
16 R A -2.0757
17 D A -2.2930
18 G A -0.0623
19 I A 2.3159
20 I A 2.0613
21 K A -1.3135
22 A A -0.3218
23 G A -0.0716
24 P A -0.2790
25 A A 0.2114
26 I A 1.3720
27 A A 0.5495
28 V A 1.8351
29 L A 1.9393
30 G A -0.3527
31 E A -1.6415
32 A A -0.4872
33 K A -1.7346
34 S A -0.2358
35 L A 1.4171
36 G A -0.1698
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, -0.036 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 -0.036 View CSV PDB
model_4 -0.0641 View CSV PDB
model_5 -0.0848 View CSV PDB
model_9 -0.0874 View CSV PDB
model_1 -0.1126 View CSV PDB
model_3 -0.1138 View CSV PDB
CABS_average -0.1209 View CSV PDB
model_2 -0.1338 View CSV PDB
input -0.1435 View CSV PDB
model_11 -0.1458 View CSV PDB
model_7 -0.1555 View CSV PDB
model_6 -0.1637 View CSV PDB
model_10 -0.1656 View CSV PDB
model_0 -0.188 View CSV PDB