Project name: 1395

Status: done

Started: 2026-05-07 14:44:26
Chain sequence(s) A: SALEDKVLAYVQEHHYATAAEVAEALKEPQASVSQALDALAEQGKLIKVVSGSSTGYVVP
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:04)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:36)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9179890c2131803/tmp/folded.pdb                (00:01:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:05)
Show buried residues
Minimal score value
-3.2121
Maximal score value
1.7925
Average score
-0.9913
Total score value
-59.4769
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 -0.9470
2 A A -1.0037
3 L A -1.2224
4 E A -1.8811
5 D A -2.4654
6 K A -2.1462
7 V A 0.0000
8 L A -1.5964
9 A A -1.7142
10 Y A -1.4858
11 V A 0.0000
12 Q A -2.2793
13 E A -2.5244
14 H A -1.5377
15 H A -1.2410
16 Y A 0.4167
17 A A 0.0000
18 T A -0.4180
19 A A -1.3239
20 A A -1.6058
21 E A -2.2050
22 V A 0.0000
23 A A 0.0000
24 E A -3.2121
25 A A -1.7259
26 L A -1.9005
27 K A -2.9513
28 E A -2.2783
29 P A -1.8034
30 Q A -2.3931
31 A A -1.0495
32 S A -1.1663
33 V A 0.0000
34 S A -1.2005
35 Q A -1.6939
36 A A 0.0000
37 L A 0.0000
38 D A -2.0023
39 A A -1.9320
40 L A 0.0000
41 A A -1.9660
42 E A -2.9524
43 Q A -2.6308
44 G A -2.1837
45 K A -2.0535
46 L A 0.0000
47 I A 0.5000
48 K A -0.2977
49 V A 1.5774
50 V A 1.7925
51 S A 0.5527
52 G A -0.1795
53 S A -0.2400
54 S A 0.1251
55 T A 0.4045
56 G A 0.6099
57 Y A 0.0000
58 V A 0.6327
59 V A -0.3834
60 P A -0.2950
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 -0.6826 1.3157 View CSV PDB
4.5 -0.7585 1.325 View CSV PDB
5.0 -0.8617 1.3489 View CSV PDB
5.5 -0.9724 1.3979 View CSV PDB
6.0 -1.0664 1.4754 View CSV PDB
6.5 -1.1248 1.5738 View CSV PDB
7.0 -1.1405 1.6826 View CSV PDB
7.5 -1.1201 1.7957 View CSV PDB
8.0 -1.0767 1.9101 View CSV PDB
8.5 -1.0202 2.0244 View CSV PDB
9.0 -0.9545 2.1372 View CSV PDB