Project name: fb3784c657ba5b8

Status: done

Started: 2025-12-26 14:10:22
Chain sequence(s) A: HMKRFDKDTVKKLDRKQLEHYATDIFARKQKGLSYDEGVRRAKALMDGNTDAQLRKYIVKYQQNLVFK
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[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                                          (00:04:40)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/fb3784c657ba5b8/tmp/folded.pdb                (00:04:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:34)
Show buried residues
Minimal score value
-4.1989
Maximal score value
1.8464
Average score
-1.597
Total score value
-108.5938
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 -1.5021
2 M A -1.0197
3 K A -2.7570
4 R A -3.2321
5 F A -2.6962
6 D A -3.0277
7 K A -3.9243
8 D A -3.7516
9 T A -2.8444
10 V A 0.0000
11 K A -4.1989
12 K A -3.6568
13 L A -2.9555
14 D A -3.5086
15 R A -3.0497
16 K A -3.3121
17 Q A -2.7228
18 L A 0.0000
19 E A -2.5344
20 H A -2.1267
21 Y A -0.6609
22 A A 0.0000
23 T A -1.2566
24 D A -0.5717
25 I A 0.0000
26 F A -0.4876
27 A A 0.0000
28 R A -1.5501
29 K A -1.6620
30 Q A -1.6380
31 K A -2.2557
32 G A -1.1724
33 L A -0.8586
34 S A -0.9883
35 Y A -0.8729
36 D A -2.1853
37 E A -1.7873
38 G A 0.0000
39 V A -2.0359
40 R A -3.0708
41 R A -2.3541
42 A A 0.0000
43 K A -2.8468
44 A A -1.5717
45 L A -0.6265
46 M A 0.0000
47 D A -2.6311
48 G A -1.5887
49 N A -1.3805
50 T A -1.5248
51 D A -2.2903
52 A A -1.5232
53 Q A -1.8860
54 L A 0.0000
55 R A -2.5030
56 K A -2.8299
57 Y A -1.3723
58 I A 0.0000
59 V A -1.8994
60 K A -2.0562
61 Y A -1.1318
62 Q A -1.3015
63 Q A -1.5699
64 N A -0.7841
65 L A 0.0000
66 V A 1.4360
67 F A 1.8464
68 K A -0.3297
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 -2.4388 3.1007 View CSV PDB
4.5 -2.5224 3.106 View CSV PDB
5.0 -2.6038 3.1221 View CSV PDB
5.5 -2.6592 3.1663 View CSV PDB
6.0 -2.6623 3.2657 View CSV PDB
6.5 -2.6014 3.4325 View CSV PDB
7.0 -2.4921 3.6468 View CSV PDB
7.5 -2.3577 3.883 View CSV PDB
8.0 -2.2082 4.1268 View CSV PDB
8.5 -2.0414 4.3724 View CSV PDB
9.0 -1.854 4.6161 View CSV PDB