Project name: c1d249420d1f70a

Status: done

Started: 2026-03-27 18:09:15
Chain sequence(s) A: WEKAEKALKEHPELYKEKEIKPPKVTWKFPPETITIEGKEAEEYAKRN
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                                          (00:01:15)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c1d249420d1f70a/tmp/folded.pdb                (00:01:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:55)
Show buried residues
Minimal score value
-3.9206
Maximal score value
1.4006
Average score
-1.7906
Total score value
-85.9503
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 W A -0.6412
2 E A -2.7910
3 K A -2.8775
4 A A -1.9100
5 E A -2.9278
6 K A -3.7538
7 A A -2.4371
8 L A -1.5135
9 K A -3.3476
10 E A -3.3410
11 H A -2.2047
12 P A -1.5721
13 E A -2.1204
14 L A -0.0776
15 Y A -0.3272
16 K A -3.0212
17 E A -3.4128
18 K A -3.2549
19 E A -2.8591
20 I A -0.5637
21 K A -1.8503
22 P A -1.1613
23 P A -1.0885
24 K A -1.5209
25 V A 0.1632
26 T A 0.3455
27 W A 0.8888
28 K A -0.1748
29 F A 0.9448
30 P A -0.2020
31 P A -0.7676
32 E A -1.2352
33 T A -0.0322
34 I A 1.4006
35 T A 0.5306
36 I A -0.6550
37 E A -2.6716
38 G A -3.0748
39 K A -3.7808
40 E A -3.6462
41 A A -2.8884
42 E A -3.9206
43 E A -3.4426
44 Y A -1.8208
45 A A -2.2717
46 K A -3.2998
47 R A -3.3011
48 N A -2.4634
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 -1.2659 4.5369 View CSV PDB
4.5 -1.4624 4.4964 View CSV PDB
5.0 -1.7145 4.4502 View CSV PDB
5.5 -1.9553 4.4261 View CSV PDB
6.0 -2.1029 4.4617 View CSV PDB
6.5 -2.0922 4.5799 View CSV PDB
7.0 -1.9237 4.7666 View CSV PDB
7.5 -1.6563 4.9909 View CSV PDB
8.0 -1.3471 5.2305 View CSV PDB
8.5 -1.0252 5.4747 View CSV PDB
9.0 -0.703 5.718 View CSV PDB