Project name: b663bc3569c9ab0

Status: done

Started: 2025-12-26 11:54:25
Chain sequence(s) A: HMTDATTTVPDATGKTGTFAAQMLKASGVNVAISGSASDRVVSQDIEVGSVVPYGTVVTLTTEPD
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                                          (00:00:15)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b663bc3569c9ab0/tmp/folded.pdb                (00:00:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:34)
Show buried residues
Minimal score value
-2.6493
Maximal score value
1.6322
Average score
-0.4403
Total score value
-28.6164
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 -0.7611
2 M A -0.0170
3 T A -0.7340
4 D A -1.4757
5 A A -0.2612
6 T A 0.1781
7 T A 0.4719
8 T A 0.4033
9 V A 0.0000
10 P A -0.4783
11 D A -1.3298
12 A A 0.0000
13 T A -0.5240
14 G A -0.7879
15 K A -0.8063
16 T A -0.6264
17 G A 0.0000
18 T A 0.2113
19 F A 0.7708
20 A A 0.0000
21 A A -0.4044
22 Q A -1.1534
23 M A -0.7350
24 L A 0.0000
25 K A -1.6794
26 A A -1.1462
27 S A -0.6535
28 G A -0.3908
29 V A 0.0000
30 N A -0.1108
31 V A 0.2592
32 A A 0.5020
33 I A 0.3928
34 S A -0.3714
35 G A -1.1027
36 S A -0.9813
37 A A -0.4184
38 S A -0.8395
39 D A -2.0366
40 R A -2.2482
41 V A 0.0000
42 V A -0.1037
43 S A -0.7967
44 Q A -1.1348
45 D A -1.8705
46 I A -1.0568
47 E A -1.8276
48 V A -0.5805
49 G A -0.2647
50 S A 0.3430
51 V A 1.6322
52 V A 0.0000
53 P A 0.4892
54 Y A 0.9372
55 G A 0.3737
56 T A 0.9809
57 V A 1.3881
58 V A 0.0000
59 T A 0.0027
60 L A 0.0000
61 T A -0.7300
62 T A 0.0000
63 E A -2.6493
64 P A -2.3312
65 D A -2.5337
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 0.1044 2.9853 View CSV PDB
4.5 0.0174 2.9024 View CSV PDB
5.0 -0.0898 2.8105 View CSV PDB
5.5 -0.2024 2.7152 View CSV PDB
6.0 -0.3053 2.619 View CSV PDB
6.5 -0.3874 2.5225 View CSV PDB
7.0 -0.4467 2.5207 View CSV PDB
7.5 -0.4896 2.6181 View CSV PDB
8.0 -0.5214 2.7215 View CSV PDB
8.5 -0.5413 2.8267 View CSV PDB
9.0 -0.5458 2.9319 View CSV PDB