Project name: 1208

Status: done

Started: 2026-05-07 14:43:51
Chain sequence(s) A: AALKAQATAAFYEGLKLYNQEKYAEAIVKFQEAKALYEQLGAADSAAACAEAIAVCQGKL
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 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                                          (00:01:40)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bed82d87fa4ccf6/tmp/folded.pdb                (00:01:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:10)
Show buried residues
Minimal score value
-3.6818
Maximal score value
0.8637
Average score
-1.0494
Total score value
-62.9645
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 -0.2700
2 A A -0.3208
3 L A -0.4097
4 K A -1.3159
5 A A -0.7636
6 Q A -1.1719
7 A A 0.0000
8 T A -0.2150
9 A A -0.0578
10 A A 0.0000
11 F A -0.0136
12 Y A 0.8637
13 E A -0.6644
14 G A 0.0000
15 L A -0.5882
16 K A -2.2944
17 L A -2.2514
18 Y A -2.0482
19 N A -2.9503
20 Q A -3.2529
21 E A -3.6818
22 K A -3.1294
23 Y A -1.6617
24 A A -0.9852
25 E A -1.8302
26 A A 0.0000
27 I A -0.2366
28 V A 0.1138
29 K A -1.0009
30 F A 0.0000
31 Q A -1.5817
32 E A -2.1367
33 A A 0.0000
34 K A -1.8123
35 A A -1.8748
36 L A -1.7067
37 Y A 0.0000
38 E A -2.5991
39 Q A -1.9817
40 L A -0.9331
41 G A -1.3608
42 A A -1.4356
43 A A -1.4714
44 D A -2.0079
45 S A -1.3388
46 A A 0.0000
47 A A -1.3080
48 A A -1.0114
49 C A 0.0000
50 A A -1.1095
51 E A -1.5646
52 A A -0.5792
53 I A -0.5168
54 A A -0.5965
55 V A -0.1874
56 C A 0.0000
57 Q A -1.1726
58 G A -1.0184
59 K A -1.4954
60 L A -0.0277
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 -0.5214 1.0633 View CSV PDB
4.5 -0.6311 1.0086 View CSV PDB
5.0 -0.7724 0.9362 View CSV PDB
5.5 -0.9119 0.8749 View CSV PDB
6.0 -1.0128 0.8563 View CSV PDB
6.5 -1.0488 0.8961 View CSV PDB
7.0 -1.0159 0.9908 View CSV PDB
7.5 -0.9339 1.123 View CSV PDB
8.0 -0.8265 1.2729 View CSV PDB
8.5 -0.7064 1.4275 View CSV PDB
9.0 -0.5797 1.5771 View CSV PDB