Project name: 233

Status: done

Started: 2026-05-10 10:28:45
Chain sequence(s) A: GADTEAKIKALIQKFAADLQLNLSQAQIDALVAQFAAQDAAFLSQLLSEEPDTVTPARMQLVDAVAAAGK
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                                          (00:01:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f7401d70441128e/tmp/folded.pdb                (00:01:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:42)
Show buried residues
Minimal score value
-3.0773
Maximal score value
1.0631
Average score
-1.1582
Total score value
-81.0759
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 -1.4101
2 A A -1.5784
3 D A -2.6628
4 T A -2.0090
5 E A -2.5970
6 A A -2.0638
7 K A -2.3166
8 I A 0.0000
9 K A -2.4119
10 A A -1.7651
11 L A 0.0000
12 I A 0.0000
13 Q A -2.2485
14 K A -2.6422
15 F A -1.6603
16 A A 0.0000
17 A A -1.8986
18 D A -2.1832
19 L A -0.9492
20 Q A -1.6539
21 L A -1.2617
22 N A -1.7591
23 L A -1.3687
24 S A -1.2551
25 Q A -1.8186
26 A A -1.1853
27 Q A -1.3354
28 I A 0.0000
29 D A -2.1115
30 A A -1.1175
31 L A -1.1089
32 V A 0.0000
33 A A -1.1702
34 Q A -1.4515
35 F A 0.0000
36 A A -1.2362
37 A A -1.0097
38 Q A -1.3213
39 D A -1.7905
40 A A -0.8283
41 A A -0.5248
42 F A -0.5012
43 L A -0.4054
44 S A -0.6137
45 Q A -0.7886
46 L A 0.0000
47 L A -0.8603
48 S A -1.4596
49 E A -3.0595
50 E A -3.0773
51 P A -2.2621
52 D A -2.1821
53 T A -1.0447
54 V A 1.0631
55 T A 0.0000
56 P A 0.0862
57 A A 0.0000
58 R A 0.0738
59 M A 0.3235
60 Q A -1.0146
61 L A 0.0000
62 V A -0.7670
63 D A -1.6848
64 A A -0.9738
65 V A 0.0000
66 A A -0.9114
67 A A -0.9779
68 A A -0.9865
69 G A -1.4893
70 K A -1.8578
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 -0.2407 2.1876 View CSV PDB
4.5 -0.3709 2.1876 View CSV PDB
5.0 -0.5239 2.1876 View CSV PDB
5.5 -0.679 2.1876 View CSV PDB
6.0 -0.8166 2.1876 View CSV PDB
6.5 -0.9228 2.1876 View CSV PDB
7.0 -0.9971 2.1876 View CSV PDB
7.5 -1.0487 2.1876 View CSV PDB
8.0 -1.0842 2.1876 View CSV PDB
8.5 -1.1007 2.1876 View CSV PDB
9.0 -1.0919 2.1876 View CSV PDB