Project name: 1096

Status: done

Started: 2026-05-10 09:20:12
Chain sequence(s) A: AAADVAALQAFALGLLKQGKSFAEVRAAAIAKGQALGLSAAQISNAVLAAVCQYLQEVAA
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 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/eb441440ac02a8b/tmp/folded.pdb                (00:00:39)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:04)
Show buried residues
Minimal score value
-2.5027
Maximal score value
1.5707
Average score
-0.2175
Total score value
-13.0526
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 A A -0.0223
2 A A 0.0292
3 A A -0.0595
4 D A -0.3707
5 V A -0.1170
6 A A 0.0716
7 A A 0.0402
8 L A 0.0000
9 Q A -0.0672
10 A A 0.1077
11 F A 0.3837
12 A A 0.0000
13 L A 0.0000
14 G A -0.9593
15 L A -1.1903
16 L A 0.0000
17 K A -2.4479
18 Q A -2.5027
19 G A -2.0004
20 K A -1.9023
21 S A -0.6470
22 F A 0.5122
23 A A -0.3564
24 E A -1.3221
25 V A 0.0000
26 R A -0.7058
27 A A -0.3868
28 A A -0.3468
29 A A 0.0000
30 I A 0.2018
31 A A -0.3486
32 K A -0.7519
33 G A 0.0000
34 Q A -1.1270
35 A A -0.5248
36 L A -0.2474
37 G A -0.8163
38 L A -0.4539
39 S A -0.4635
40 A A -0.3707
41 A A -0.5290
42 Q A -0.7505
43 I A 0.0000
44 S A -0.3972
45 N A -0.8800
46 A A 0.0000
47 V A 0.0000
48 L A 1.1294
49 A A 0.7593
50 A A 0.0000
51 V A 1.2624
52 C A 1.3505
53 Q A 0.2902
54 Y A 0.6534
55 L A 1.5707
56 Q A -0.2255
57 E A -0.3427
58 V A 1.3481
59 A A 0.6614
60 A A 0.2091
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 0.4605 2.8138 View CSV PDB
4.5 0.426 2.7835 View CSV PDB
5.0 0.387 2.7473 View CSV PDB
5.5 0.3525 2.7111 View CSV PDB
6.0 0.3329 2.6806 View CSV PDB
6.5 0.3354 2.6607 View CSV PDB
7.0 0.3571 2.6511 View CSV PDB
7.5 0.3896 2.6474 View CSV PDB
8.0 0.4269 2.6462 View CSV PDB
8.5 0.4673 2.6457 View CSV PDB
9.0 0.5101 2.6455 View CSV PDB