Project name: 1053

Status: done

Started: 2026-05-10 09:16:03
Chain sequence(s) A: ALVAQVAAVLAADYHIDAAGVAFIVGKGLQAGLAAALAAKLQVAEADVVAALQALAAAAA
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                                          (00:00:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e382f3d881f4024/tmp/folded.pdb                (00:00:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:47)
Show buried residues
Minimal score value
-2.1366
Maximal score value
1.4356
Average score
-0.3739
Total score value
-22.433
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 0.3273
2 L A 0.3899
3 V A 0.5497
4 A A 0.3011
5 Q A -0.1744
6 V A 0.0000
7 A A -0.0603
8 A A -0.4638
9 V A 0.0000
10 L A 0.0000
11 A A -1.0753
12 A A -1.0334
13 D A -1.6631
14 Y A -0.7937
15 H A -1.4271
16 I A -1.0097
17 D A -1.4969
18 A A -0.3633
19 A A 0.1484
20 G A 0.1154
21 V A 0.0000
22 A A 0.3450
23 F A 1.4356
24 I A 0.8095
25 V A 0.1722
26 G A -0.5183
27 K A -1.1077
28 G A -0.4161
29 L A 0.7970
30 Q A 0.2757
31 A A 0.0407
32 G A -0.2833
33 L A 0.1669
34 A A 0.0000
35 A A -0.6198
36 A A -0.7311
37 L A 0.0000
38 A A 0.0000
39 A A -1.2054
40 K A -1.7145
41 L A -1.1500
42 Q A -1.4921
43 V A -0.9158
44 A A -1.2199
45 E A -2.1366
46 A A -1.3240
47 D A -1.8864
48 V A 0.0000
49 V A -0.6095
50 A A -0.6862
51 A A 0.0000
52 L A 0.0000
53 Q A -0.8923
54 A A -0.0723
55 L A 0.0479
56 A A 0.0000
57 A A -0.1130
58 A A 0.0642
59 A A 0.0725
60 A A 0.1633
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 0.6072 4.0666 View CSV PDB
4.5 0.5289 4.0269 View CSV PDB
5.0 0.4373 3.9897 View CSV PDB
5.5 0.3458 3.9645 View CSV PDB
6.0 0.2679 3.9656 View CSV PDB
6.5 0.2136 4.0028 View CSV PDB
7.0 0.1796 4.0689 View CSV PDB
7.5 0.1547 4.1508 View CSV PDB
8.0 0.1344 4.2429 View CSV PDB
8.5 0.1227 4.3462 View CSV PDB
9.0 0.1254 4.4612 View CSV PDB