Project name: a2e67cd3f9765c5

Status: done

Started: 2026-03-06 04:53:05
Chain sequence(s) A: SIIGDIMGILGNIPQVIQIIMSIVKAFKGNK
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                                          (00:00:26)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a2e67cd3f9765c5/tmp/folded.pdb                (00:00:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:56)
Show buried residues
Minimal score value
-1.9623
Maximal score value
2.2276
Average score
0.3117
Total score value
9.3513
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 S A 0.2446
2 I A 1.4769
3 I A 1.0674
4 G A -0.0689
5 D A -0.5044
6 I A 1.0669
7 M A 0.8323
8 G A 0.2242
9 I A 1.5297
10 L A 1.1038
11 G A -0.0890
12 N A -0.6657
13 I A 0.1275
14 P A -0.4317
15 Q A -0.7038
16 V A 0.7928
17 I A 0.7251
18 Q A -0.0809
19 I A 1.2352
20 I A 1.5433
21 M A 0.7071
22 S A 0.9353
23 I A 2.2276
24 V A 0.6977
25 K A -1.0441
26 A A 0.0917
27 F A 1.0342
28 K A -1.2729
29 G A -1.4883
30 N A -1.9623
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 1.2788 3.4471 View CSV PDB
4.5 1.2377 3.3376 View CSV PDB
5.0 1.1992 3.2238 View CSV PDB
5.5 1.1714 3.2044 View CSV PDB
6.0 1.1664 3.2881 View CSV PDB
6.5 1.1907 3.4309 View CSV PDB
7.0 1.2378 3.6171 View CSV PDB
7.5 1.2979 3.824 View CSV PDB
8.0 1.3676 4.0385 View CSV PDB
8.5 1.4492 4.3414 View CSV PDB
9.0 1.5423 4.7187 View CSV PDB