Project name: 130fbbdd1ad21b6

Status: done

Started: 2025-12-26 14:21:57
Chain sequence(s) A: HMSMQYQLIKSKRKTIAISFDRGGNLVVKAPWFVSDREVERFVQSKEEWILATAKRLAMQEKKKE
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 partially or entirely disordered. Average 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                                          (00:04:07)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/130fbbdd1ad21b6/tmp/folded.pdb                (00:04:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:35)
Show buried residues
Minimal score value
-4.9655
Maximal score value
1.7546
Average score
-1.5614
Total score value
-101.491
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 -0.5100
2 M A 0.2703
3 S A -0.1886
4 M A -0.4471
5 Q A -1.2287
6 Y A -0.8254
7 Q A -1.0915
8 L A -0.0427
9 I A 0.4368
10 K A -0.0564
11 S A -0.9745
12 K A -2.2324
13 R A -2.4045
14 K A -2.1278
15 T A -1.1702
16 I A -0.5590
17 A A -0.3070
18 I A 0.1417
19 S A -0.5635
20 F A -1.0087
21 D A -2.0420
22 R A -2.9427
23 G A -2.3846
24 G A -2.4673
25 N A -2.2616
26 L A 0.0000
27 V A -0.5685
28 V A 0.0000
29 K A -0.6048
30 A A 0.0000
31 P A 0.0000
32 W A 1.0695
33 F A 1.7546
34 V A 0.0437
35 S A -1.3217
36 D A -3.1472
37 R A -4.1369
38 E A -3.7145
39 V A 0.0000
40 E A -3.6047
41 R A -3.9925
42 F A -2.2599
43 V A 0.0000
44 Q A -2.9137
45 S A -2.0368
46 K A -1.8222
47 E A -2.0116
48 E A -1.8974
49 W A -0.6295
50 I A 0.0000
51 L A -0.2806
52 A A -0.8720
53 T A -0.8700
54 A A -1.2571
55 K A -2.0880
56 R A -2.6426
57 L A -2.6909
58 A A -2.3620
59 M A -2.4242
60 Q A -4.2472
61 E A -4.9655
62 K A -4.5031
63 K A -4.6842
64 K A -4.6828
65 E A -4.1393
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 -1.9986 4.4232 View CSV PDB
4.5 -2.093 4.3823 View CSV PDB
5.0 -2.2057 4.3497 View CSV PDB
5.5 -2.306 4.3368 View CSV PDB
6.0 -2.358 4.3559 View CSV PDB
6.5 -2.338 4.4112 View CSV PDB
7.0 -2.2499 4.4955 View CSV PDB
7.5 -2.117 4.5993 View CSV PDB
8.0 -1.9594 4.7193 View CSV PDB
8.5 -1.7882 4.8528 View CSV PDB
9.0 -1.6115 4.9927 View CSV PDB