Project name: 80721d3e0a301c6

Status: done

Started: 2025-12-26 12:00:35
Chain sequence(s) A: HMSLQIPAQRQQMILDYIRKQEGANIKELASYLEVSEATVRRDLDNLAEAGEIERTHGGAVQPQE
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[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                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/80721d3e0a301c6/tmp/folded.pdb                (00:02:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:28)
Show buried residues
Minimal score value
-3.7784
Maximal score value
1.82
Average score
-1.3647
Total score value
-88.7048
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 -0.7032
2 M A 0.4908
3 S A 0.5141
4 L A 1.8200
5 Q A 0.9249
6 I A 1.7674
7 P A 0.1047
8 A A -0.0965
9 Q A -0.4811
10 R A 0.0000
11 Q A -1.0431
12 Q A -1.1298
13 M A -0.5220
14 I A 0.0000
15 L A -1.5226
16 D A -1.9867
17 Y A -1.6021
18 I A 0.0000
19 R A -3.6860
20 K A -3.7784
21 Q A -3.4036
22 E A -3.4964
23 G A -2.1110
24 A A -1.7279
25 N A -1.9000
26 I A -2.1108
27 K A -2.7790
28 E A -2.1509
29 L A 0.0000
30 A A 0.0000
31 S A -1.3294
32 Y A -0.0128
33 L A -0.8307
34 E A -1.9096
35 V A 0.0000
36 S A -1.6149
37 E A -3.0150
38 A A -1.9224
39 T A -1.6366
40 V A 0.0000
41 R A -3.7063
42 R A -3.5764
43 D A 0.0000
44 L A 0.0000
45 D A -3.4241
46 N A -3.3845
47 L A 0.0000
48 A A -2.7985
49 E A -3.0737
50 A A -2.0494
51 G A -2.3196
52 E A -2.4039
53 I A 0.0000
54 E A -2.0450
55 R A -1.9252
56 T A -1.0370
57 H A -1.2907
58 G A -1.3674
59 G A 0.0000
60 A A 0.0000
61 V A -1.4866
62 Q A -2.6659
63 P A -2.4641
64 Q A -2.3149
65 E A -2.4910
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 -1.2074 3.9041 View CSV PDB
4.5 -1.2905 3.9041 View CSV PDB
5.0 -1.4094 3.9041 View CSV PDB
5.5 -1.5424 3.9041 View CSV PDB
6.0 -1.6605 3.9041 View CSV PDB
6.5 -1.7422 3.9041 View CSV PDB
7.0 -1.7808 3.9041 View CSV PDB
7.5 -1.7839 3.9041 View CSV PDB
8.0 -1.765 3.9041 View CSV PDB
8.5 -1.7345 3.9041 View CSV PDB
9.0 -1.6968 3.9041 View CSV PDB