Project name: GCG V23A L26A [mutate: VA23A, LA26A]

Status: done

Started: 2026-04-23 13:18:29
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 VA23A,LA26A
Energy difference between WT (input) and mutated protein (by FoldX) 0.714625 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                                                       (00:00:21)
[INFO]       CABS:     Running CABS flex simulation                                                (00:00:24)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:03:06)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:03:06)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:03:06)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:03:06)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:03:06)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:03:06)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:03:06)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:03:06)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:03:06)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:03:06)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:03:06)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:03:06)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:03:06)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:08)
Show buried residues
Minimal score value
-2.0295
Maximal score value
1.3931
Average score
-0.3619
Total score value
-10.4952
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 -1.5869
2 S A -1.3424
3 Q A -0.8688
4 G A -0.4993
5 T A 0.2759
6 F A 1.1186
7 T A 0.4535
8 S A -0.4027
9 D A -1.1828
10 Y A 0.3827
11 S A -0.6624
12 K A -1.5640
13 Y A -0.0642
14 L A 0.0000
15 D A -2.0295
16 S A -1.3619
17 R A -1.8254
18 R A -1.4926
19 A A -0.7099
20 Q A -1.2213
21 D A 0.0000
22 F A 1.3931
23 A A 0.2823 mutated: VA23A
24 Q A -0.1457
25 W A 1.1736
26 A A 0.8249 mutated: LA26A
27 M A 1.2027
28 N A -0.4114
29 T A -0.2313
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, -0.3619 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 -0.3619 View CSV PDB
model_4 -0.7129 View CSV PDB
model_2 -0.7276 View CSV PDB
model_10 -0.791 View CSV PDB
model_6 -0.8034 View CSV PDB
model_11 -0.8229 View CSV PDB
CABS_average -0.8504 View CSV PDB
model_7 -0.9029 View CSV PDB
model_5 -0.9176 View CSV PDB
model_3 -0.927 View CSV PDB
input -0.973 View CSV PDB
model_1 -1.0264 View CSV PDB
model_8 -1.0737 View CSV PDB
model_9 -1.1371 View CSV PDB