Project name: 24ff

Status: done

Started: 2026-05-10 09:44:41
Chain sequence(s) A: ALSTSQIAAQLQVMADNKSKAVSAITQEQLDNTTALYQTFGTDAVNAAVDKVAAGEDAQTVAEALVAAAA
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average 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                                          (00:00:40)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7251bb6f1e14e2c/tmp/folded.pdb                (00:00:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:09)
Show buried residues
Minimal score value
-3.2616
Maximal score value
1.1395
Average score
-0.9214
Total score value
-64.4988
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 A A 0.0728
2 L A -0.0159
3 S A -0.4051
4 T A -0.7301
5 S A -0.9797
6 Q A -1.0899
7 I A 0.0000
8 A A 0.0000
9 A A -0.5397
10 Q A 0.0000
11 L A 0.0000
12 Q A -1.1664
13 V A -0.4398
14 M A -1.0215
15 A A 0.0000
16 D A -2.1840
17 N A -1.7553
18 K A -2.6702
19 S A -1.8628
20 K A -1.7641
21 A A -0.1571
22 V A 1.1395
23 S A 0.1902
24 A A 0.6198
25 I A 0.8215
26 T A -0.7936
27 Q A -2.0138
28 E A -2.6632
29 Q A -1.2868
30 L A -0.5997
31 D A -2.3418
32 N A -1.5949
33 T A -0.7482
34 T A -0.8668
35 A A -0.6303
36 L A 0.0000
37 Y A -0.6753
38 Q A -1.0751
39 T A -0.2952
40 F A -0.3391
41 G A -0.9802
42 T A -1.3609
43 D A -2.1621
44 A A -1.2977
45 V A 0.0000
46 N A -2.3958
47 A A -1.9958
48 A A 0.0000
49 V A 0.0000
50 D A -3.1572
51 K A -3.1989
52 V A 0.0000
53 A A -2.2795
54 A A -1.6956
55 G A -2.1236
56 E A -3.2616
57 D A -2.8862
58 A A -2.0456
59 Q A -1.8940
60 T A -1.6530
61 V A 0.0000
62 A A 0.0000
63 E A -1.4941
64 A A -0.4558
65 L A 0.0875
66 V A 0.3975
67 A A 0.1280
68 A A 0.2473
69 A A 0.4873
70 A A 0.3528
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 -0.2035 2.0837 View CSV PDB
4.5 -0.3183 2.0837 View CSV PDB
5.0 -0.4571 2.0837 View CSV PDB
5.5 -0.6024 2.0837 View CSV PDB
6.0 -0.7354 2.0837 View CSV PDB
6.5 -0.8404 2.0837 View CSV PDB
7.0 -0.9122 2.0837 View CSV PDB
7.5 -0.9583 2.0837 View CSV PDB
8.0 -0.9874 2.0837 View CSV PDB
8.5 -1.0002 2.0837 View CSV PDB
9.0 -0.9904 2.0837 View CSV PDB