Project name: 96e3937c8c63fe6

Status: done

Started: 2025-12-26 07:18:03
Chain sequence(s) A: HMVEVKYEVGDTVNITDEIFEGFTGKVEEIDLDNNKVKVTVSALFGKETLVELELDQVEPIS
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                                          (00:01:46)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/96e3937c8c63fe6/tmp/folded.pdb                (00:01:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:00)
Show buried residues
Minimal score value
-2.8325
Maximal score value
1.6711
Average score
-0.9755
Total score value
-60.4802
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 -0.4981
2 M A 0.5392
3 V A 0.1306
4 E A -1.4539
5 V A -1.3807
6 K A -2.5314
7 Y A 0.0000
8 E A -2.2539
9 V A -0.8727
10 G A -1.6386
11 D A -1.9361
12 T A -1.4134
13 V A 0.0000
14 N A -1.1968
15 I A 0.0000
16 T A -1.7490
17 D A 0.0000
18 E A -1.4640
19 I A 0.8999
20 F A 0.1072
21 E A -1.7003
22 G A -0.8557
23 F A 0.4551
24 T A -0.3986
25 G A 0.0000
26 K A -2.5640
27 V A 0.0000
28 E A -2.8141
29 E A -2.8325
30 I A -1.6342
31 D A -1.7550
32 L A -0.4081
33 D A -2.0991
34 N A -2.4132
35 N A -1.9676
36 K A -2.7919
37 V A 0.0000
38 K A -2.4139
39 V A 0.0000
40 T A 0.0000
41 V A 0.0000
42 S A -0.7435
43 A A 0.2239
44 L A 1.6687
45 F A 1.6711
46 G A -0.4401
47 K A -1.8260
48 E A -2.2842
49 T A -1.0865
50 L A -0.4282
51 V A -0.6957
52 E A -2.4420
53 L A 0.0000
54 E A -2.6273
55 L A 0.0000
56 D A -2.6507
57 Q A -2.7301
58 V A 0.0000
59 E A -2.3885
60 P A -1.2045
61 I A 0.4151
62 S A -0.0069
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 -0.1955 3.7991 View CSV PDB
4.5 -0.3705 3.7692 View CSV PDB
5.0 -0.6081 3.7267 View CSV PDB
5.5 -0.8676 3.6874 View CSV PDB
6.0 -1.1049 3.6761 View CSV PDB
6.5 -1.2787 3.7157 View CSV PDB
7.0 -1.369 3.8085 View CSV PDB
7.5 -1.3944 3.9367 View CSV PDB
8.0 -1.3853 4.0817 View CSV PDB
8.5 -1.3586 4.2327 View CSV PDB
9.0 -1.3177 4.3846 View CSV PDB