Project name: 283

Status: done

Started: 2026-05-10 10:34:39
Chain sequence(s) A: ASLEEQLVQLGNLIAAKQTDQASALLDQILAQPALPAPVEEQLLLAQECLQAGDLKGAVCCVLKALQLSA
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 globular. Max 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                                          (00:00:54)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/42b0609b17b403e/tmp/folded.pdb                (00:00:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:24)
Show buried residues
Minimal score value
-2.7215
Maximal score value
1.4207
Average score
-0.9124
Total score value
-63.8649
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 -0.7422
2 S A -0.7882
3 L A -0.7116
4 E A -1.4754
5 E A -1.9825
6 Q A -1.3020
7 L A 0.0000
8 V A -0.0003
9 Q A -1.2586
10 L A 0.0000
11 G A -0.3090
12 N A -1.5438
13 L A 0.0000
14 I A 0.0000
15 A A -1.2970
16 A A -1.3262
17 K A -2.6206
18 Q A -2.6541
19 T A -2.2934
20 D A -2.7215
21 Q A -2.4244
22 A A 0.0000
23 S A -1.9495
24 A A -1.6104
25 L A -1.4206
26 L A 0.0000
27 D A -2.3408
28 Q A -1.9788
29 I A 0.0000
30 L A -1.1125
31 A A -0.8793
32 Q A -0.8582
33 P A -0.3010
34 A A -0.1672
35 L A -0.3904
36 P A -0.4959
37 A A -0.8097
38 P A -1.0945
39 V A 0.0000
40 E A -1.5679
41 E A -1.9782
42 Q A -0.9065
43 L A 0.0000
44 L A -0.5875
45 L A -0.3155
46 A A 0.0000
47 Q A -1.6699
48 E A -2.1154
49 C A -1.5706
50 L A -1.7484
51 Q A -2.0622
52 A A -1.5081
53 G A -1.9057
54 D A -2.1496
55 L A -1.5436
56 K A -1.7809
57 G A -0.9512
58 A A 0.0000
59 V A -0.0701
60 C A 0.5132
61 C A 0.0000
62 V A 0.0000
63 L A 1.4207
64 K A -0.0729
65 A A 0.0000
66 L A 0.1852
67 Q A -0.6161
68 L A 0.1709
69 S A -0.0074
70 A A -0.1676
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 -0.0277 2.406 View CSV PDB
4.5 -0.1344 2.406 View CSV PDB
5.0 -0.2685 2.406 View CSV PDB
5.5 -0.4094 2.406 View CSV PDB
6.0 -0.5351 2.406 View CSV PDB
6.5 -0.627 2.406 View CSV PDB
7.0 -0.6788 2.406 View CSV PDB
7.5 -0.7 2.406 View CSV PDB
8.0 -0.7033 2.406 View CSV PDB
8.5 -0.6928 2.406 View CSV PDB
9.0 -0.6673 2.406 View CSV PDB