Project name: 68c

Status: done

Started: 2026-05-10 09:39:21
Chain sequence(s) A: SDAALIAAVAAQLQAEFGLSAAQATALATQALALTKMMGHPPTFDRVLAVARQMAEVVTA
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 globular. Max 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/f4310fe1897c4d7/tmp/folded.pdb                (00:00:39)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:05)
Show buried residues
Minimal score value
-1.8155
Maximal score value
1.8365
Average score
-0.3714
Total score value
-22.2863
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 -0.9581
2 D A -1.7292
3 A A -0.6917
4 A A -0.2583
5 L A -0.0966
6 I A -0.0818
7 A A -0.0202
8 A A 0.1077
9 V A 0.0000
10 A A 0.0000
11 A A -0.4191
12 Q A -0.8388
13 L A 0.0000
14 Q A -1.0949
15 A A -0.8251
16 E A -1.2323
17 F A -0.7282
18 G A -0.8811
19 L A 0.0000
20 S A -0.5739
21 A A -0.4141
22 A A -0.4261
23 Q A -0.7712
24 A A 0.0000
25 T A -0.3078
26 A A -0.3366
27 L A -0.1746
28 A A 0.0000
29 T A -0.3527
30 Q A -0.5268
31 A A 0.0000
32 L A 0.0000
33 A A -0.1137
34 L A 0.3282
35 T A 0.0000
36 K A -1.2156
37 M A 0.5822
38 M A 0.5385
39 G A -0.5959
40 H A -1.0845
41 P A -1.1637
42 P A -1.2521
43 T A -0.8463
44 F A -0.2560
45 D A -1.8155
46 R A -1.6365
47 V A 0.0000
48 L A 0.0000
49 A A -0.9020
50 V A -0.5251
51 A A 0.0000
52 R A -1.2283
53 Q A -1.2557
54 M A -0.1212
55 A A 0.0000
56 E A -0.8620
57 V A 1.4589
58 V A 1.8365
59 T A 0.8183
60 A A 0.6567
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 0.2841 2.1002 View CSV PDB
4.5 0.2238 2.0359 View CSV PDB
5.0 0.155 1.93 View CSV PDB
5.5 0.0885 1.7976 View CSV PDB
6.0 0.0319 1.6603 View CSV PDB
6.5 -0.0138 1.5395 View CSV PDB
7.0 -0.0492 1.4554 View CSV PDB
7.5 -0.0746 1.4123 View CSV PDB
8.0 -0.0911 1.6544 View CSV PDB
8.5 -0.0971 1.895 View CSV PDB
9.0 -0.0904 2.128 View CSV PDB