Project name: 9f2c2cd37970a6f

Status: done

Started: 2025-12-26 14:02:09
Chain sequence(s) A: HMATPFDELTAREREVLQLIASGFTNKEIAAALFITEKTVKTHVSHILEKLGLSDRTQAAILAVKHGLI
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 globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:25)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9f2c2cd37970a6f/tmp/folded.pdb                (00:02:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:05)
Show buried residues
Minimal score value
-2.9137
Maximal score value
2.0867
Average score
-0.6566
Total score value
-45.307
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 -0.4635
2 M A 0.5833
3 A A -0.3567
4 T A -0.8090
5 P A -1.0287
6 F A 0.0000
7 D A -2.8609
8 E A -2.9053
9 L A 0.0000
10 T A -1.3664
11 A A -1.1732
12 R A -1.2186
13 E A 0.0000
14 R A -2.0486
15 E A -1.5880
16 V A 0.0000
17 L A 0.0000
18 Q A -0.3857
19 L A -0.1733
20 I A 0.0000
21 A A 0.5593
22 S A 0.3186
23 G A -0.4597
24 F A -0.2281
25 T A -0.9755
26 N A -2.2531
27 K A -2.7948
28 E A -1.5534
29 I A 0.0000
30 A A 0.0000
31 A A -0.0579
32 A A 0.4062
33 L A 0.8326
34 F A 2.0867
35 I A 0.7802
36 T A -0.9692
37 E A -2.6113
38 K A -2.9137
39 T A -1.6504
40 V A 0.0000
41 K A -2.8471
42 T A -1.6315
43 H A -1.6932
44 V A 0.0000
45 S A -1.6208
46 H A -1.6865
47 I A 0.0000
48 L A -1.5171
49 E A -2.4240
50 K A -2.1778
51 L A -1.1405
52 G A -1.2386
53 L A -0.8882
54 S A -1.0333
55 D A -1.5098
56 R A -0.9567
57 T A -0.4012
58 Q A -0.2574
59 A A 0.0000
60 A A 0.6331
61 I A 1.5050
62 L A 0.5750
63 A A 0.0000
64 V A 1.2961
65 K A -0.6699
66 H A -0.6105
67 G A -0.0882
68 L A 0.5116
69 I A 1.8426
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.6723 5.0024 View CSV PDB
4.5 -0.7334 4.9738 View CSV PDB
5.0 -0.8043 4.9325 View CSV PDB
5.5 -0.8676 4.8854 View CSV PDB
6.0 -0.907 4.8397 View CSV PDB
6.5 -0.911 4.8029 View CSV PDB
7.0 -0.8773 4.7803 View CSV PDB
7.5 -0.8152 4.7699 View CSV PDB
8.0 -0.7364 4.7661 View CSV PDB
8.5 -0.6463 4.7648 View CSV PDB
9.0 -0.5483 4.7644 View CSV PDB