Project name: de27fc76a1bd7d1

Status: done

Started: 2026-08-17 18:14:23
Chain sequence(s) A: GGGGSMMLKKILKIEELDERELIDIEVSGNHLFYANDILTHNSAS
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                                          (00:00:33)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/de27fc76a1bd7d1/tmp/folded.pdb                (00:00:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:26)
Show buried residues
Minimal score value
-3.6072
Maximal score value
1.9839
Average score
-0.278
Total score value
-12.5079
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 -0.8858
2 G A -1.0822
3 G A -0.9657
4 G A -0.5822
5 S A 0.3266
6 M A 1.7241
7 M A 1.9839
8 L A 1.5140
9 K A -0.4894
10 K A -0.9964
11 I A 1.5822
12 L A 1.4444
13 K A -0.0442
14 I A 0.7679
15 E A -1.7563
16 E A -2.1158
17 L A -1.1462
18 D A -2.7817
19 E A -3.6072
20 R A -3.2327
21 E A -1.9108
22 L A 0.7175
23 I A 1.9325
24 D A 0.3965
25 I A 0.3485
26 E A -1.4239
27 V A -0.6654
28 S A -0.8005
29 G A -1.2583
30 N A -1.4874
31 H A -1.1229
32 L A 0.2194
33 F A 1.0926
34 Y A 1.5304
35 A A 0.3532
36 N A -1.0813
37 D A -0.8792
38 I A 1.6009
39 L A 1.6910
40 T A 0.6903
41 H A -0.3567
42 N A 0.0000
43 S A -0.5400
44 A A -0.5639
45 S A -0.6477
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 0.157 3.5248 View CSV PDB
4.5 0.012 3.3805 View CSV PDB
5.0 -0.1682 3.2025 View CSV PDB
5.5 -0.3509 3.0175 View CSV PDB
6.0 -0.5024 2.8447 View CSV PDB
6.5 -0.5975 2.689 View CSV PDB
7.0 -0.6354 2.5418 View CSV PDB
7.5 -0.6372 2.4199 View CSV PDB
8.0 -0.6207 2.6626 View CSV PDB
8.5 -0.5905 3.1649 View CSV PDB
9.0 -0.5443 3.6684 View CSV PDB