Project name: e48f83ad7d806ff

Status: done

Started: 2025-12-26 14:23:25
Chain sequence(s) A: HMTGVSEVPLRTMHLKPGMVLTRDQLHRDGYMLLAKGSVLTSEIIGQLIKMEHAEQHTLTLYIRQEE
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                                          (00:02:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e48f83ad7d806ff/tmp/folded.pdb                (00:02:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:36)
Show buried residues
Minimal score value
-3.1102
Maximal score value
1.1637
Average score
-0.8458
Total score value
-56.67
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 -0.5659
2 M A 0.6134
3 T A 0.3363
4 G A 0.4765
5 V A 0.9691
6 S A -0.6689
7 E A -0.8422
8 V A -0.2256
9 P A -0.3743
10 L A -0.4922
11 R A -0.8709
12 T A 0.0000
13 M A 0.2081
14 H A -1.0037
15 L A 0.0000
16 K A -1.6550
17 P A -1.0489
18 G A -0.3125
19 M A -0.3476
20 V A -0.2200
21 L A 0.0000
22 T A 0.0000
23 R A -2.6859
24 D A -2.3323
25 Q A -0.6849
26 L A 0.2533
27 H A -0.7373
28 R A -2.4938
29 D A -2.3594
30 G A -0.9636
31 Y A 0.7475
32 M A 1.0562
33 L A 0.8457
34 L A 0.0363
35 A A -1.1223
36 K A -2.6730
37 G A -1.2875
38 S A -0.1887
39 V A 1.1637
40 L A 0.0000
41 T A -0.7216
42 S A -1.4525
43 E A -1.9945
44 I A -0.7746
45 I A 0.0000
46 G A -1.3489
47 Q A -2.0933
48 L A 0.0000
49 I A -1.0849
50 K A -2.3456
51 M A 0.0000
52 E A -1.9561
53 H A -2.3520
54 A A -1.5527
55 E A -1.9988
56 Q A -2.4269
57 H A -2.0838
58 T A -1.0675
59 L A -0.5470
60 T A -0.3632
61 L A 0.0000
62 Y A -0.7989
63 I A 0.0000
64 R A -1.7659
65 Q A -2.3271
66 E A -3.1102
67 E A -3.0537
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 -1.0943 1.8428 View CSV PDB
4.5 -1.1633 1.7374 View CSV PDB
5.0 -1.2383 1.6215 View CSV PDB
5.5 -1.2989 1.5001 View CSV PDB
6.0 -1.3318 1.3734 View CSV PDB
6.5 -1.3344 1.243 View CSV PDB
7.0 -1.314 1.1817 View CSV PDB
7.5 -1.2825 1.2944 View CSV PDB
8.0 -1.246 1.4112 View CSV PDB
8.5 -1.2037 1.5289 View CSV PDB
9.0 -1.1539 1.6449 View CSV PDB