Project name: f691842bd246b70

Status: done

Started: 2025-12-26 07:16:21
Chain sequence(s) A: HMTKKVTINDIASLVGVSKATISYYLNGNMRKMSLETREKIRLAIEETGYQPNKMAQSLVTRD
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.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:44)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f691842bd246b70/tmp/folded.pdb                (00:01:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:44)
Show buried residues
Minimal score value
-2.9327
Maximal score value
1.7816
Average score
-0.9763
Total score value
-61.5047
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 -0.7308
2 M A -0.1922
3 T A -1.0897
4 K A -2.3189
5 K A -2.5322
6 V A -1.6285
7 T A -1.6639
8 I A -1.2019
9 N A -1.7245
10 D A -1.4726
11 I A 0.0000
12 A A 0.0000
13 S A -0.3940
14 L A 0.7942
15 V A 0.0000
16 G A -0.3218
17 V A -0.2795
18 S A -0.7620
19 K A -1.5397
20 A A -0.2634
21 T A -0.2938
22 I A 0.0000
23 S A -0.0440
24 Y A 0.1356
25 Y A -0.2295
26 L A -0.0815
27 N A -0.8618
28 G A -1.0256
29 N A -1.4725
30 M A -1.3083
31 R A -2.6734
32 K A -2.3535
33 M A 0.0000
34 S A -0.8978
35 L A -0.1759
36 E A -2.0367
37 T A -1.4572
38 R A -1.5298
39 E A -2.0390
40 K A -2.1556
41 I A 0.0000
42 R A -2.0496
43 L A -1.4607
44 A A 0.0000
45 I A -1.5965
46 E A -2.9327
47 E A -2.6474
48 T A -1.7454
49 G A -1.9474
50 Y A 0.0000
51 Q A -2.2330
52 P A -1.6160
53 N A -2.2240
54 K A -2.0388
55 M A -0.1235
56 A A 0.0734
57 Q A -0.2457
58 S A 0.4239
59 L A 1.7816
60 V A 1.4231
61 T A -0.1835
62 R A -1.9366
63 D A -2.4042
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 -1.3169 1.1679 View CSV PDB
4.5 -1.377 1.1692 View CSV PDB
5.0 -1.4523 1.1732 View CSV PDB
5.5 -1.5213 1.184 View CSV PDB
6.0 -1.5555 1.2069 View CSV PDB
6.5 -1.5376 1.2435 View CSV PDB
7.0 -1.4737 1.2887 View CSV PDB
7.5 -1.3803 1.3378 View CSV PDB
8.0 -1.2709 1.3881 View CSV PDB
8.5 -1.1528 1.4387 View CSV PDB
9.0 -1.0298 1.4887 View CSV PDB