Project name: 692

Status: done

Started: 2026-05-10 08:36:42
Chain sequence(s) A: SYTHADIIAMAAAQLNVSEDVLIAALKEAKAYVPTQETYTAEEAGQAVDAYIAAYQHVQA
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                                          (00:00:40)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/516d8b2242a0d32/tmp/folded.pdb                (00:00:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:13)
Show buried residues
Minimal score value
-2.9506
Maximal score value
1.1228
Average score
-1.0787
Total score value
-64.7204
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 -0.3613
2 Y A -0.2811
3 T A -0.7362
4 H A -0.4744
5 A A -0.4758
6 D A -0.5704
7 I A 0.0000
8 I A 0.0000
9 A A -0.5295
10 M A -0.5729
11 A A 0.0000
12 A A 0.0000
13 A A -0.9026
14 Q A -1.3540
15 L A -0.8320
16 N A -1.4087
17 V A -0.6984
18 S A -1.0550
19 E A -1.8964
20 D A -1.8252
21 V A -0.0971
22 L A 0.0000
23 I A -0.9131
24 A A -1.2376
25 A A 0.0000
26 L A 0.0000
27 K A -2.6490
28 E A -2.9506
29 A A -2.1279
30 K A -2.5245
31 A A -0.8977
32 Y A -0.1535
33 V A 1.1228
34 P A 0.1465
35 T A -0.8434
36 Q A -1.9881
37 E A -2.4003
38 T A -1.3040
39 Y A -1.1079
40 T A -1.0884
41 A A -1.4131
42 E A -2.8107
43 E A -2.8200
44 A A 0.0000
45 G A -2.1820
46 Q A -2.7453
47 A A -1.5814
48 V A -1.5381
49 D A -2.1930
50 A A -1.0135
51 Y A -0.4225
52 I A -0.7104
53 A A -0.8579
54 A A -1.3034
55 Y A -1.0374
56 Q A -1.6645
57 H A -1.5286
58 V A -1.3379
59 Q A -1.5947
60 A A -0.9783
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 -0.4437 2.3823 View CSV PDB
4.5 -0.5656 2.3442 View CSV PDB
5.0 -0.7189 2.2964 View CSV PDB
5.5 -0.8793 2.2456 View CSV PDB
6.0 -1.019 2.1981 View CSV PDB
6.5 -1.1141 2.1625 View CSV PDB
7.0 -1.1633 2.1431 View CSV PDB
7.5 -1.1835 2.1351 View CSV PDB
8.0 -1.1884 2.1323 View CSV PDB
8.5 -1.182 2.1313 View CSV PDB
9.0 -1.1618 2.2757 View CSV PDB