Project name: c42115cf1fcc019 [mutate: TR29A, VA23A, LA26A] [mutate: FY22A]

Status: done

Started: 2026-04-23 13:28:02
Chain sequence(s) A: HSQGTFTSDYSKYLDSRRAQDFAQWAMNR
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
Mutated residues FY22A
Energy difference between WT (input) and mutated protein (by FoldX) -0.0149526 kcal/mol
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                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:00:34)
[INFO]       CABS:     Running CABS flex simulation                                                (00:00:37)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:02:56)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:02:56)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:02:56)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:02:56)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:02:57)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:02:57)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:02:57)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:02:57)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:02:57)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:02:57)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:02:57)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:02:57)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:02:57)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:58)
Show buried residues
Minimal score value
-3.2049
Maximal score value
1.3102
Average score
-0.8723
Total score value
-25.296
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 H A -0.7725
2 S A -1.0417
3 Q A -1.5254
4 G A -0.9346
5 T A 0.1642
6 F A 1.2661
7 T A 0.7701
8 S A -0.0177
9 D A 0.1424
10 Y A 1.3102
11 S A -0.1978
12 K A -1.3017
13 Y A 0.0103
14 L A -0.3281
15 D A -2.1916
16 S A -2.2066
17 R A -3.1403
18 R A -3.2049
19 A A -2.2111
20 Q A -2.6395
21 D A -2.2000
22 Y A -0.1635 mutated: FY22A
23 A A -0.3956
24 Q A -1.1942
25 W A 0.1186
26 A A 0.0102
27 M A -0.0430
28 N A -1.3872
29 R A -1.9911
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, -0.8723 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_7 -0.8723 View CSV PDB
model_10 -0.9091 View CSV PDB
model_5 -0.9726 View CSV PDB
model_2 -0.987 View CSV PDB
model_6 -1.0844 View CSV PDB
model_9 -1.0851 View CSV PDB
CABS_average -1.0859 View CSV PDB
model_11 -1.1076 View CSV PDB
model_8 -1.117 View CSV PDB
input -1.1362 View CSV PDB
model_4 -1.1504 View CSV PDB
model_0 -1.1728 View CSV PDB
model_1 -1.231 View CSV PDB
model_3 -1.3416 View CSV PDB