Project name: 76ab7310a49914d

Status: done

Started: 2025-12-26 14:08:24
Chain sequence(s) A: HMSLPALTEREAEIVRLVAHGLSNSEIAGRLFLSESTVKTYVSRLLTKLDARDRVQVAVLAYESGLVRP
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             (00:00:03)
[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                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:33)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/76ab7310a49914d/tmp/folded.pdb                (00:02:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:58)
Show buried residues
Minimal score value
-2.7469
Maximal score value
1.1626
Average score
-1.0229
Total score value
-70.579
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 -1.2853
2 M A -0.6012
3 S A -0.4474
4 L A -0.3151
5 P A -0.2146
6 A A -0.1414
7 L A -0.5957
8 T A -1.3245
9 E A -2.5620
10 R A -2.2915
11 E A -1.8352
12 A A -1.8104
13 E A -2.4792
14 I A 0.0000
15 V A 0.0000
16 R A -2.3882
17 L A -1.8523
18 V A 0.0000
19 A A 0.0000
20 H A -1.5372
21 G A -1.1642
22 L A -1.4745
23 S A -1.6273
24 N A -2.4308
25 S A -2.4729
26 E A -2.7463
27 I A 0.0000
28 A A 0.0000
29 G A -1.5820
30 R A -1.8570
31 L A -0.4854
32 F A 1.1185
33 L A 0.4022
34 S A -0.7693
35 E A -2.4401
36 S A -1.6191
37 T A -1.0556
38 V A 0.0000
39 K A -2.4432
40 T A -1.3795
41 Y A -0.9556
42 V A -1.1427
43 S A -1.6231
44 R A -2.1564
45 L A 0.0000
46 L A -1.8353
47 T A -1.8259
48 K A -1.4009
49 L A 0.0000
50 D A -2.6369
51 A A 0.0000
52 R A -2.7469
53 D A -2.1642
54 R A -0.7761
55 V A 0.8493
56 Q A -0.1457
57 V A 0.0000
58 A A 0.2059
59 V A 1.1626
60 L A 0.3023
61 A A 0.0000
62 Y A -0.5441
63 E A -1.5385
64 S A -0.8727
65 G A -0.9035
66 L A -0.7722
67 V A 0.0000
68 R A -2.1846
69 P A -1.1661
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 -1.302 3.0024 View CSV PDB
4.5 -1.3883 2.9425 View CSV PDB
5.0 -1.5033 2.8597 View CSV PDB
5.5 -1.6252 2.7677 View CSV PDB
6.0 -1.733 2.6807 View CSV PDB
6.5 -1.8124 2.6133 View CSV PDB
7.0 -1.8583 2.5738 View CSV PDB
7.5 -1.8778 2.5565 View CSV PDB
8.0 -1.8825 2.5503 View CSV PDB
8.5 -1.8789 2.5482 View CSV PDB
9.0 -1.8683 2.5475 View CSV PDB