Project name: 7052

Status: done

Started: 2026-05-09 09:09:02
Chain sequence(s) A: SVDALIAQGNTLFAQGKYGEALACYQEAGSLLPIGDPRSVAVCQNILACYQKLGLDDEAALMQDYLDSLA
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.         (00:00:00)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:31)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7aaba7d65aea2a2/tmp/folded.pdb                (00:00:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:54)
Show buried residues
Minimal score value
-2.9236
Maximal score value
1.6555
Average score
-0.8234
Total score value
-57.6353
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 -0.5778
2 V A -0.7905
3 D A -1.7507
4 A A -0.9032
5 L A -0.9581
6 I A -1.0553
7 A A -0.8464
8 Q A -1.1757
9 G A 0.0000
10 N A -1.1572
11 T A -0.9298
12 L A -1.1787
13 F A -1.1075
14 A A -0.8504
15 Q A -1.5041
16 G A -1.5487
17 K A -1.7128
18 Y A -1.2265
19 G A -1.0043
20 E A -1.5984
21 A A 0.0000
22 L A 0.0000
23 A A -1.0275
24 C A -1.0762
25 Y A 0.0000
26 Q A -1.4769
27 E A -1.7353
28 A A 0.0000
29 G A -0.4939
30 S A -0.4188
31 L A 0.8237
32 L A 0.5283
33 P A 0.7378
34 I A 1.6555
35 G A 0.3136
36 D A -0.0938
37 P A -0.3940
38 R A -0.7180
39 S A 0.1271
40 V A 0.4942
41 A A -0.1750
42 V A 0.0000
43 C A -0.3321
44 Q A -0.9003
45 N A -0.8113
46 I A 0.0000
47 L A -0.8609
48 A A -1.0035
49 C A 0.0000
50 Y A -1.6012
51 Q A -2.4509
52 K A -2.1980
53 L A -0.8780
54 G A -1.7142
55 L A -1.7207
56 D A -2.9236
57 D A -2.8111
58 E A -2.1611
59 A A -1.7935
60 A A -1.2490
61 L A -0.2888
62 M A -0.8345
63 Q A -1.7121
64 D A -1.8839
65 Y A -0.3583
66 L A 0.0000
67 D A -1.9754
68 S A -0.8897
69 L A 0.4522
70 A A 0.0699
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 0.2375 3.9638 View CSV PDB
4.5 0.1181 3.9503 View CSV PDB
5.0 -0.0292 3.9365 View CSV PDB
5.5 -0.1863 3.9226 View CSV PDB
6.0 -0.3372 3.9089 View CSV PDB
6.5 -0.4685 3.8952 View CSV PDB
7.0 -0.5753 3.8822 View CSV PDB
7.5 -0.6635 3.8705 View CSV PDB
8.0 -0.7385 3.8618 View CSV PDB
8.5 -0.7983 3.8569 View CSV PDB
9.0 -0.836 3.8548 View CSV PDB