Project name: 1b2b4de036c9425

Status: done

Started: 2026-06-25 01:10:59
Chain sequence(s) A: GGGGSPQGIKPVEAAAKGEKGEAAAKGQPR
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]                                                (00:00:01)
[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)
[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                                          (00:00:39)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1b2b4de036c9425/tmp/folded.pdb                (00:00:39)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:12)
Show buried residues
Minimal score value
-4.308
Maximal score value
0.6026
Average score
-1.9694
Total score value
-59.0822
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 G A -0.8601
2 G A -1.0584
3 G A -1.0839
4 G A -0.8811
5 S A -0.8755
6 P A -0.6430
7 Q A -1.2968
8 G A -0.5395
9 I A 0.6026
10 K A -1.3601
11 P A -0.6055
12 V A 0.5121
13 E A -1.6488
14 A A -1.5832
15 A A -1.3999
16 A A -2.5633
17 K A -3.6670
18 G A -3.3720
19 E A -4.2921
20 K A -4.3080
21 G A -3.5504
22 E A -4.1662
23 A A -3.5825
24 A A -2.5637
25 A A -2.2308
26 K A -2.9379
27 G A -2.3131
28 Q A -2.6624
29 P A -1.9165
30 R A -2.2352
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 -1.1052 2.2487 View CSV PDB
4.5 -1.2134 2.1831 View CSV PDB
5.0 -1.3464 2.1096 View CSV PDB
5.5 -1.4657 2.0709 View CSV PDB
6.0 -1.525 2.1059 View CSV PDB
6.5 -1.487 2.2231 View CSV PDB
7.0 -1.3525 2.4054 View CSV PDB
7.5 -1.1567 2.6261 View CSV PDB
8.0 -0.9336 2.8633 View CSV PDB
8.5 -0.7015 3.1048 View CSV PDB
9.0 -0.4686 3.3427 View CSV PDB