Project name: rock muga 2

Status: done

Started: 2026-03-10 11:15:35
Chain sequence(s) A: KWKIFKKIERLGQNIRDGIIKAGPAVAVVGQA
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]                                                (00:00:01)
[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]       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                                         (00:02:31)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:02:31)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:02:31)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:02:31)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:02:32)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:02:32)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:02:32)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:02:32)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:02:32)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:02:32)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:02:32)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:02:32)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:02:32)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:33)
Show buried residues
Minimal score value
-2.2923
Maximal score value
2.1943
Average score
-0.0468
Total score value
-1.4969
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 -1.4743
2 W A 0.5434
3 K A -1.0970
4 I A 1.8787
5 F A 2.1594
6 K A -1.7674
7 K A -1.6578
8 I A 1.8487
9 E A -1.1639
10 R A -2.0003
11 L A 1.2557
12 G A 0.0121
13 Q A -1.5202
14 N A -1.2574
15 I A 0.6420
16 R A -1.7553
17 D A -2.2923
18 G A -0.1241
19 I A 1.6186
20 I A 1.9709
21 K A -1.3055
22 A A -0.3543
23 G A -0.5039
24 P A -0.3426
25 A A 0.0000
26 V A 1.9612
27 A A 0.7217
28 V A 2.1153
29 V A 2.1943
30 G A -0.3608
31 Q A -1.2758
32 A A -0.1660
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, -0.0468 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_10 -0.0468 View CSV PDB
model_1 -0.0653 View CSV PDB
model_2 -0.0661 View CSV PDB
input -0.0732 View CSV PDB
model_7 -0.1196 View CSV PDB
model_3 -0.1212 View CSV PDB
model_9 -0.1784 View CSV PDB
CABS_average -0.2097 View CSV PDB
model_11 -0.2338 View CSV PDB
model_5 -0.3079 View CSV PDB
model_6 -0.3179 View CSV PDB
model_0 -0.3329 View CSV PDB
model_4 -0.3427 View CSV PDB
model_8 -0.3836 View CSV PDB