Project name: eef6113836b731d

Status: done

Started: 2025-12-26 14:00:09
Chain sequence(s) A: HMTDPALQAWSSKNPWFMGTDPTHREMTSYAMYLDQTLKQQGVDPSTQAETYYAKIDEEMRGKYPNFFGV
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:04)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/eef6113836b731d/tmp/folded.pdb                (00:02:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:06)
Show buried residues
Minimal score value
-3.4447
Maximal score value
1.3247
Average score
-1.0847
Total score value
-75.9266
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 -0.7282
2 M A -0.1353
3 T A -0.4795
4 D A -0.8427
5 P A -0.7518
6 A A -0.8455
7 L A -0.4388
8 Q A -1.4184
9 A A -1.0259
10 W A 0.0000
11 S A -0.9045
12 S A -1.3493
13 K A -2.0057
14 N A 0.0000
15 P A -0.5766
16 W A 0.0000
17 F A -0.2488
18 M A 0.1077
19 G A -0.7138
20 T A -1.0625
21 D A -1.6610
22 P A -1.8358
23 T A -1.5916
24 H A -1.7075
25 R A -2.9066
26 E A -2.7797
27 M A 0.0000
28 T A 0.0000
29 S A -0.6581
30 Y A -0.4452
31 A A 0.0000
32 M A 0.5300
33 Y A 1.0604
34 L A 0.0000
35 D A -1.0716
36 Q A -1.8028
37 T A -1.4477
38 L A 0.0000
39 K A -3.1789
40 Q A -3.0140
41 Q A -2.7133
42 G A -2.1486
43 V A -2.0045
44 D A -2.3760
45 P A -1.4042
46 S A -0.9715
47 T A -0.9634
48 Q A -1.5397
49 A A -1.4961
50 E A -2.1906
51 T A -1.3708
52 Y A 0.0000
53 Y A -1.0441
54 A A -1.5270
55 K A -2.0795
56 I A 0.0000
57 D A -2.2133
58 E A -3.4447
59 E A -3.3689
60 M A 0.0000
61 R A -2.2095
62 G A -2.4415
63 K A -2.7315
64 Y A -1.0485
65 P A -0.6291
66 N A -0.7368
67 F A 0.5085
68 F A 0.4612
69 G A 0.3618
70 V A 1.3247
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 -0.6842 2.1458 View CSV PDB
4.5 -0.7686 2.1486 View CSV PDB
5.0 -0.8703 2.1561 View CSV PDB
5.5 -0.9703 2.1735 View CSV PDB
6.0 -1.0481 2.2059 View CSV PDB
6.5 -1.0892 2.2532 View CSV PDB
7.0 -1.0936 2.3095 View CSV PDB
7.5 -1.0732 2.3696 View CSV PDB
8.0 -1.0383 2.4308 View CSV PDB
8.5 -0.9918 2.4922 View CSV PDB
9.0 -0.9353 2.5526 View CSV PDB