Project name: 99o

Status: done

Started: 2026-05-10 14:01:40
Chain sequence(s) A: SSTTLVNNIYNQLLAEGYSEPIARSAATMAVTVSEETALKMIQGFKDVGLIDQETADALTAAVKRAFELK
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.         (00:00:00)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:43)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5b477a9a2634066/tmp/folded.pdb                (00:00:43)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:10)
Show buried residues
Minimal score value
-3.4028
Maximal score value
1.4105
Average score
-1.0493
Total score value
-73.4478
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 S A -0.3369
2 S A -0.3776
3 T A -0.5086
4 T A -0.7046
5 L A -0.7529
6 V A -1.1795
7 N A -2.2596
8 N A -2.3234
9 I A 0.0000
10 Y A -1.7381
11 N A -2.2399
12 Q A -1.5555
13 L A 0.0000
14 L A -0.6723
15 A A -0.6858
16 E A -1.1528
17 G A -0.7270
18 Y A -0.5802
19 S A -0.7462
20 E A -1.3403
21 P A -1.0352
22 I A -0.6105
23 A A 0.0000
24 R A -2.0783
25 S A -0.9461
26 A A 0.0000
27 A A 0.0000
28 T A -0.3072
29 M A -0.0624
30 A A 0.0000
31 V A 0.1693
32 T A 0.1840
33 V A -0.0921
34 S A -1.2290
35 E A -2.7575
36 E A -2.9515
37 T A -1.8084
38 A A 0.0000
39 L A -1.7046
40 K A -2.4021
41 M A -1.2215
42 I A 0.0000
43 Q A -1.7665
44 G A -0.6998
45 F A 0.1929
46 K A -1.5995
47 D A -1.3369
48 V A 0.9236
49 G A 0.2135
50 L A 1.4105
51 I A -0.6099
52 D A -2.6744
53 Q A -3.4028
54 E A -3.3885
55 T A -2.0914
56 A A 0.0000
57 D A -2.9961
58 A A -1.3758
59 L A 0.0000
60 T A -1.4305
61 A A -0.9723
62 A A 0.0000
63 V A 0.0000
64 K A -2.6227
65 R A -1.9609
66 A A 0.0000
67 F A -2.0371
68 E A -2.7035
69 L A -1.6491
70 K A -2.1363
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 -0.7105 2.852 View CSV PDB
4.5 -0.827 2.7073 View CSV PDB
5.0 -0.9715 2.5454 View CSV PDB
5.5 -1.1202 2.38 View CSV PDB
6.0 -1.2476 2.2196 View CSV PDB
6.5 -1.3331 2.069 View CSV PDB
7.0 -1.3738 1.9275 View CSV PDB
7.5 -1.3832 1.7932 View CSV PDB
8.0 -1.375 1.6691 View CSV PDB
8.5 -1.3541 1.567 View CSV PDB
9.0 -1.3178 1.505 View CSV PDB