Project name: MUGA 2

Status: done

Started: 2026-03-10 08:31:42
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.    (00:00:00)
[INFO]       CABS:     Running CABS flex simulation                                                (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:02:44)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:02:44)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:02:44)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:02:44)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:02:44)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:02:44)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:02:44)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:02:44)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:02:44)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:02:45)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:02:45)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:02:45)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:02:45)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:46)
Show buried residues
Minimal score value
-2.3333
Maximal score value
2.3493
Average score
-0.0705
Total score value
-2.5363
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 -1.4722
2 W A 0.7297
3 K A -0.2021
4 V A 2.0131
5 F A 2.3493
6 K A -0.7935
7 K A -0.6524
8 I A 1.9195
9 E A -1.8538
10 K A -1.8003
11 V A 1.5940
12 G A -0.3473
13 R A -2.3333
14 N A -1.2900
15 I A 1.1459
16 R A -2.0985
17 D A -2.1924
18 G A -0.6217
19 I A 1.1634
20 I A 1.8514
21 K A -1.3466
22 A A -0.2283
23 G A -0.1313
24 P A -0.2644
25 A A 0.1521
26 I A 1.0383
27 A A 0.5595
28 V A 2.0771
29 L A 1.9371
30 G A -0.2519
31 E A -1.8460
32 A A -0.6215
33 K A -1.7287
34 S A -0.2360
35 L A 1.4186
36 G A -0.1731
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, -0.0705 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_0 -0.0705 View CSV PDB
model_4 -0.0898 View CSV PDB
model_1 -0.0911 View CSV PDB
model_10 -0.0912 View CSV PDB
model_8 -0.1083 View CSV PDB
model_2 -0.1236 View CSV PDB
CABS_average -0.1304 View CSV PDB
input -0.1435 View CSV PDB
model_3 -0.1466 View CSV PDB
model_9 -0.1484 View CSV PDB
model_11 -0.1531 View CSV PDB
model_7 -0.1655 View CSV PDB
model_6 -0.186 View CSV PDB
model_5 -0.1906 View CSV PDB