Project name: 9e764303816d7b1

Status: done

Started: 2025-12-26 11:56:34
Chain sequence(s) A: HMEGQYTKGDVTGDERVSLADVVFVLRAAVGYDGFELTVGTSRFEAADMDNNGVINMQDAVLLARMI
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 globular. Max 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                                          (00:00:26)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9e764303816d7b1/tmp/folded.pdb                (00:00:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:47)
Show buried residues
Minimal score value
-3.3192
Maximal score value
2.3994
Average score
-0.3032
Total score value
-20.3124
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 -1.3218
2 M A -1.1241
3 E A -2.3465
4 G A -1.7846
5 Q A -1.6129
6 Y A -1.1381
7 T A -1.3488
8 K A -0.9450
9 G A 0.0000
10 D A 0.0000
11 V A 0.0000
12 T A -1.2914
13 G A -2.0674
14 D A -2.9133
15 E A -3.3192
16 R A -2.8458
17 V A -0.1955
18 S A 0.9019
19 L A 2.2267
20 A A 0.9331
21 D A 0.0000
22 V A 0.0000
23 V A 1.4274
24 F A 0.8496
25 V A 0.0000
26 L A 1.3295
27 R A 0.3030
28 A A 0.0758
29 A A 1.0471
30 V A 1.4918
31 G A -0.0215
32 Y A 0.0948
33 D A -1.7643
34 G A -1.5439
35 F A -0.8391
36 E A -1.7281
37 L A -0.3627
38 T A 0.2210
39 V A 1.4866
40 G A -0.1270
41 T A -0.6411
42 S A -1.1792
43 R A -1.5173
44 F A 0.0000
45 E A -1.1206
46 A A 0.0000
47 A A 0.0000
48 D A 0.0000
49 M A 0.0000
50 D A -2.0353
51 N A -2.2927
52 N A -1.8859
53 G A -0.3973
54 V A 0.9783
55 I A 0.4882
56 N A 0.5672
57 M A 0.7970
58 Q A 0.0380
59 D A 0.0000
60 A A 0.0000
61 V A 0.8776
62 L A 0.5838
63 L A 0.0000
64 A A 1.0232
65 R A -0.2998
66 M A 1.5568
67 I A 2.3994
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 -0.0355 2.7648 View CSV PDB
4.5 -0.1116 2.7648 View CSV PDB
5.0 -0.2058 2.7648 View CSV PDB
5.5 -0.3061 2.7648 View CSV PDB
6.0 -0.4 2.7648 View CSV PDB
6.5 -0.478 2.7648 View CSV PDB
7.0 -0.5374 2.7648 View CSV PDB
7.5 -0.5814 2.7648 View CSV PDB
8.0 -0.6141 2.7648 View CSV PDB
8.5 -0.6368 2.7648 View CSV PDB
9.0 -0.6489 2.7648 View CSV PDB