Project name: f8b0246cebb7f86

Status: done

Started: 2026-07-26 08:00:44
Chain sequence(s) A: GRKKRRQRRREAAAKEAAAKEAAAKCGNLSTCVLGKTLSQELHKLQTYPRTNAIGVTP
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:01:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f8b0246cebb7f86/tmp/folded.pdb                (00:01:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:36)
Show buried residues
Minimal score value
-6.9489
Maximal score value
1.8766
Average score
-2.0805
Total score value
-120.6697
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 G A -3.1982
2 R A -5.0077
3 K A -5.6025
4 K A -6.1463
5 R A -6.9014
6 R A -6.9489
7 Q A -6.5547
8 R A -6.5827
9 R A -6.2354
10 R A -5.8106
11 E A -5.1007
12 A A -3.6117
13 A A -2.9126
14 A A -2.7983
15 K A -3.4817
16 E A -3.1230
17 A A -2.2086
18 A A -2.0278
19 A A -2.2350
20 K A -3.1765
21 E A -3.3125
22 A A -1.7292
23 A A -1.7919
24 A A -2.0502
25 K A -2.4729
26 C A -1.0486
27 G A -1.3046
28 N A -1.6071
29 L A -0.4730
30 S A -0.3624
31 T A -0.0334
32 C A 0.5927
33 V A 1.8766
34 L A 1.5689
35 G A 0.0000
36 K A -1.1551
37 T A -0.7044
38 L A 0.0000
39 S A -1.5684
40 Q A -2.6571
41 E A -2.9826
42 L A -1.9335
43 H A -2.3213
44 K A -2.1700
45 L A -0.8560
46 Q A -1.7616
47 T A -1.0256
48 Y A 0.0631
49 P A -1.0154
50 R A -1.9408
51 T A -1.1554
52 N A -1.1305
53 A A -0.0003
54 I A 1.6530
55 G A 1.1299
56 V A 1.7446
57 T A 0.7910
58 P A 0.1386
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 -3.1207 2.8202 View CSV PDB
4.5 -3.1716 2.8202 View CSV PDB
5.0 -3.2349 2.8202 View CSV PDB
5.5 -3.277 2.8202 View CSV PDB
6.0 -3.2653 2.8202 View CSV PDB
6.5 -3.1849 2.8202 View CSV PDB
7.0 -3.0389 2.8202 View CSV PDB
7.5 -2.8467 2.8202 View CSV PDB
8.0 -2.6317 2.8202 View CSV PDB
8.5 -2.4091 2.8202 View CSV PDB
9.0 -2.1875 2.8202 View CSV PDB