Project name: b3ab80f8a5b8cf4

Status: done

Started: 2025-12-26 12:52:46
Chain sequence(s) A: HMSPEYLAAEQAHFNKILAAHPDAIAIVESQAFKNWVNNQSASNQSYYNKVLNNGSATQVINMFNQYK
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.         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b3ab80f8a5b8cf4/tmp/folded.pdb                (00:01:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:54)
Show buried residues
Minimal score value
-2.8092
Maximal score value
1.2439
Average score
-1.004
Total score value
-68.2727
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 H A -0.6168
2 M A 0.5088
3 S A -0.0283
4 P A -0.4814
5 E A -1.2301
6 Y A 0.3997
7 L A 0.4227
8 A A -0.5415
9 A A -0.5552
10 E A -0.9826
11 Q A -1.5014
12 A A -0.9973
13 H A -0.9708
14 F A -0.2808
15 N A -1.6634
16 K A -1.6907
17 I A 0.0000
18 L A -0.2013
19 A A -0.6094
20 A A -0.8388
21 H A 0.0000
22 P A -0.8579
23 D A -1.1048
24 A A 0.0000
25 I A 1.2439
26 A A -0.1582
27 I A 0.0000
28 V A -0.1374
29 E A -1.4719
30 S A -1.3781
31 Q A -2.0980
32 A A -1.3714
33 F A 0.0000
34 K A -2.5155
35 N A -2.4574
36 W A -1.6998
37 V A 0.0000
38 N A -2.8092
39 N A -2.4927
40 Q A -1.7218
41 S A -1.1279
42 A A -0.8568
43 S A -0.6354
44 N A -1.5032
45 Q A -1.7877
46 S A -1.3384
47 Y A -0.8474
48 Y A 0.0000
49 N A -2.2156
50 K A -2.6243
51 V A 0.0000
52 L A -0.9653
53 N A -2.3008
54 N A -2.3917
55 G A -1.4831
56 S A -0.8188
57 A A -0.7730
58 T A -0.7862
59 Q A -1.1250
60 V A 0.0000
61 I A -1.0765
62 N A -1.8444
63 M A 0.0000
64 F A 0.0000
65 N A -2.6508
66 Q A -2.3879
67 Y A -1.5288
68 K A -2.3149
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 -0.4668 3.5677 View CSV PDB
4.5 -0.5149 3.4092 View CSV PDB
5.0 -0.573 3.1965 View CSV PDB
5.5 -0.6246 2.9581 View CSV PDB
6.0 -0.6526 2.7177 View CSV PDB
6.5 -0.6473 2.4953 View CSV PDB
7.0 -0.6127 2.3059 View CSV PDB
7.5 -0.561 2.1478 View CSV PDB
8.0 -0.5017 2.0095 View CSV PDB
8.5 -0.4389 1.9743 View CSV PDB
9.0 -0.3737 2.1053 View CSV PDB