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

Status: done

Started: 2026-04-23 13:23:14
Chain sequence(s) A: HSQGTFTSDYSKYLDSRRAQDFVQWLMNT
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 TR29A,VA23A,LA26A
Energy difference between WT (input) and mutated protein (by FoldX) 0.522016 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                                                       (00:00:20)
[INFO]       CABS:     Running CABS flex simulation                                                (00:00:27)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:03:13)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:03:13)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:03:13)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:03:13)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:03:13)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:03:13)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:03:13)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:03:13)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:03:13)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:03:13)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:03:13)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:03:13)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:03:13)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:15)
Show buried residues
Minimal score value
-2.8916
Maximal score value
1.7985
Average score
-0.5892
Total score value
-17.0871
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 -1.3708
2 S A -1.2971
3 Q A -1.8340
4 G A -1.1509
5 T A 0.1250
6 F A 1.5367
7 T A 1.0709
8 S A 0.2465
9 D A 0.2175
10 Y A 1.7985
11 S A 0.7219
12 K A -0.4003
13 Y A 0.9583
14 L A 0.3742
15 D A -1.3069
16 S A -1.4512
17 R A -2.7579
18 R A -2.8916
19 A A -1.5395
20 Q A -2.4255
21 D A -1.9194
22 F A 0.3860
23 A A -0.2792 mutated: VA23A
24 Q A -1.1493
25 W A 0.5519
26 A A 0.4536 mutated: LA26A
27 M A 0.0477
28 N A -1.7398
29 R A -2.0624 mutated: TR29A
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, -0.5892 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 -0.5892 View CSV PDB
model_5 -0.7533 View CSV PDB
model_9 -0.7696 View CSV PDB
model_2 -0.7804 View CSV PDB
model_4 -0.7947 View CSV PDB
model_11 -0.7961 View CSV PDB
model_10 -0.8443 View CSV PDB
CABS_average -0.9069 View CSV PDB
model_1 -0.9134 View CSV PDB
model_6 -0.984 View CSV PDB
model_3 -1.0296 View CSV PDB
input -1.1075 View CSV PDB
model_7 -1.2623 View CSV PDB
model_0 -1.3662 View CSV PDB