Project name: 752

Status: done

Started: 2026-05-10 08:45:23
Chain sequence(s) A: GAVALGQSIRAARKAAGLSQAQLASLVGISQPYLSQIERGLRTPSIATVSALGRVLHAHS
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1471e3a4a18f7d5/tmp/folded.pdb                (00:01:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:17)
Show buried residues
Minimal score value
-2.0837
Maximal score value
2.1391
Average score
-0.3589
Total score value
-21.5339
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 0.1538
2 A A 0.3495
3 V A 1.1403
4 A A 0.3829
5 L A 0.3591
6 G A 0.0000
7 Q A -0.7903
8 S A -0.2924
9 I A 0.0000
10 R A -1.4756
11 A A -0.9946
12 A A -0.9664
13 R A 0.0000
14 K A -1.9525
15 A A -1.0251
16 A A -1.0569
17 G A -1.2255
18 L A -1.0577
19 S A -1.1043
20 Q A -1.1303
21 A A -0.7082
22 Q A -1.0296
23 L A 0.0000
24 A A 0.0000
25 S A -0.2217
26 L A 0.7923
27 V A 0.2894
28 G A -0.1242
29 I A 0.1608
30 S A -0.4846
31 Q A -0.9484
32 P A -0.4677
33 Y A -0.3230
34 L A 0.0000
35 S A -0.8451
36 Q A -0.7036
37 I A 0.0000
38 E A 0.0000
39 R A -1.1592
40 G A -0.0051
41 L A 0.3678
42 R A -1.1698
43 T A -0.1738
44 P A 0.0000
45 S A 0.7596
46 I A 2.1391
47 A A 1.1610
48 T A 0.7065
49 V A 1.0320
50 S A 0.3163
51 A A -0.1009
52 L A 0.0000
53 G A -1.0766
54 R A -2.0837
55 V A -0.7766
56 L A -1.1337
57 H A -1.7510
58 A A -1.1503
59 H A -1.1590
60 S A -0.9769
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 -0.7136 2.9437 View CSV PDB
4.5 -0.71 2.9437 View CSV PDB
5.0 -0.7008 2.9437 View CSV PDB
5.5 -0.682 2.9437 View CSV PDB
6.0 -0.6517 2.9437 View CSV PDB
6.5 -0.6136 2.9437 View CSV PDB
7.0 -0.5753 2.9437 View CSV PDB
7.5 -0.5409 2.9437 View CSV PDB
8.0 -0.5097 2.9437 View CSV PDB
8.5 -0.4798 2.9437 View CSV PDB
9.0 -0.4507 2.9437 View CSV PDB