Project name: 135cbbef616dd4f

Status: done

Started: 2025-12-26 14:16:22
Chain sequence(s) A: HMKQLQNELDLLLKQSGVDDQIIEVIKREKPVFPFSTEGRVLAYLLSTRAIDYEKYMELQNAYAKR
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                                          (00:01:10)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/135cbbef616dd4f/tmp/folded.pdb                (00:01:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:33)
Show buried residues
Minimal score value
-3.5843
Maximal score value
3.269
Average score
-1.2034
Total score value
-79.4276
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 -2.3398
2 M A -1.8963
3 K A -2.9902
4 Q A -3.2167
5 L A -2.0511
6 Q A -2.3821
7 N A -2.6390
8 E A -1.9337
9 L A 0.0000
10 D A -1.7784
11 L A -0.5158
12 L A 0.0000
13 L A 0.0000
14 K A -2.4695
15 Q A -1.8843
16 S A -1.4904
17 G A -1.7843
18 V A -1.5055
19 D A -2.4375
20 D A -2.8850
21 Q A -2.0208
22 I A -0.3460
23 I A 0.0000
24 E A -2.3552
25 V A -0.4949
26 I A -1.6576
27 K A -3.2202
28 R A -3.5843
29 E A -3.4274
30 K A -2.6350
31 P A -0.1907
32 V A 2.5660
33 F A 3.2690
34 P A 2.1919
35 F A 2.6742
36 S A 0.8685
37 T A -0.7954
38 E A -0.3634
39 G A 0.3067
40 R A -0.2322
41 V A 0.0000
42 L A 0.0000
43 A A 0.0752
44 Y A 0.0526
45 L A 0.0000
46 L A -0.5189
47 S A -0.7209
48 T A -1.1236
49 R A -1.9291
50 A A -1.3844
51 I A 0.0000
52 D A -1.6639
53 Y A -0.6272
54 E A -2.3411
55 K A -2.3315
56 Y A -1.1953
57 M A -1.6068
58 E A -2.6500
59 L A 0.0000
60 Q A -1.8538
61 N A -2.3123
62 A A -2.0314
63 Y A -1.7613
64 A A -1.9636
65 K A -2.8881
66 R A -3.0058
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 -1.1494 7.579 View CSV PDB
4.5 -1.2626 7.579 View CSV PDB
5.0 -1.3946 7.579 View CSV PDB
5.5 -1.5131 7.579 View CSV PDB
6.0 -1.5893 7.579 View CSV PDB
6.5 -1.6101 7.579 View CSV PDB
7.0 -1.5805 7.579 View CSV PDB
7.5 -1.5176 7.579 View CSV PDB
8.0 -1.4362 7.579 View CSV PDB
8.5 -1.3411 7.579 View CSV PDB
9.0 -1.2323 7.579 View CSV PDB