Project name: 6ff5dc6935a7e1e

Status: done

Started: 2026-03-06 05:11:52
Chain sequence(s) A: SIIGDIMGILGNIPQVIQIDMSIVKAFKGNK
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                                          (00:00:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6ff5dc6935a7e1e/tmp/folded.pdb                (00:00:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:53)
Show buried residues
Minimal score value
-1.5597
Maximal score value
2.0356
Average score
0.5184
Total score value
15.5519
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 0.4055
2 I A 1.6686
3 I A 1.2335
4 G A 0.1986
5 D A -0.4762
6 I A 0.9311
7 M A 0.4448
8 G A 0.0641
9 I A 1.4139
10 L A 0.7661
11 G A -0.4569
12 N A -1.1226
13 I A 0.3127
14 P A 0.3677
15 Q A -0.0773
16 V A 1.8903
17 I A 2.0356
18 Q A 0.8671
19 I A 1.2831
20 D A 0.1654
21 M A 1.0096
22 S A 0.0000
23 I A 1.8205
24 V A 1.5440
25 K A 0.4279
26 A A 1.0551
27 F A 1.4741
28 K A -0.8815
29 G A -1.2532
30 N A -1.5597
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 1.7919 4.1222 View CSV PDB
4.5 1.7053 4.0011 View CSV PDB
5.0 1.6113 3.8619 View CSV PDB
5.5 1.5207 3.7156 View CSV PDB
6.0 1.4427 3.5671 View CSV PDB
6.5 1.3808 3.4399 View CSV PDB
7.0 1.3305 3.6835 View CSV PDB
7.5 1.2874 3.9491 View CSV PDB
8.0 1.2516 4.2224 View CSV PDB
8.5 1.2301 4.4971 View CSV PDB
9.0 1.2326 4.7692 View CSV PDB