Project name: 803577e8a0f4406

Status: done

Started: 2026-08-21 06:19:10
Chain sequence(s) A: ITSISLCTPGCKTGALMGCNMKTATCHCSIHVSK
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
Dynamic mode No
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)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/803577e8a0f4406/tmp/folded.pdb                (00:00:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:32)
Show buried residues
Minimal score value
-2.0066
Maximal score value
2.2385
Average score
0.4216
Total score value
14.3354
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 I A 1.8750
2 T A 1.2258
3 S A 1.1417
4 I A 1.9679
5 S A 1.8110
6 L A 2.2385
7 C A 0.9252
8 T A 0.1765
9 P A -0.3380
10 G A -0.6220
11 C A -0.6519
12 K A -1.9285
13 T A -1.0880
14 G A 0.0000
15 A A 1.2648
16 L A 1.8344
17 M A 1.5050
18 G A 0.9918
19 C A 1.0416
20 N A 0.6768
21 M A 0.9136
22 K A -0.7811
23 T A -0.1907
24 A A 0.1758
25 T A 0.0055
26 C A 0.2852
27 H A -0.4930
28 C A 0.2538
29 S A 0.4982
30 I A 1.5882
31 H A 0.3432
32 V A 0.6549
33 S A -0.9592
34 K A -2.0066
Download PDB file
View in 3Dmol

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is likely a peptide. Results may be inaccurate. The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 0.1154 2.7965 View CSV PDB
4.5 0.1214 2.798 View CSV PDB
5.0 0.1393 2.8024 View CSV PDB
5.5 0.1862 2.8139 View CSV PDB
6.0 0.2835 2.8365 View CSV PDB
6.5 0.4285 2.8665 View CSV PDB
7.0 0.5884 2.8916 View CSV PDB
7.5 0.7387 2.9053 View CSV PDB
8.0 0.8783 2.9928 View CSV PDB
8.5 1.0122 3.1169 View CSV PDB
9.0 1.1427 3.2401 View CSV PDB