Project name: bbb837e0f3bbbba

Status: done

Started: 2025-12-26 13:55:50
Chain sequence(s) A: HMGTWEQYFAAAKEYAAEHGDLKVPKRYKTPGGLSLGYWIGVQRSVYAGNRSGTLTPGQIERLNSIGMVWE
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 partially or entirely disordered. Average 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                                          (00:01:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bbb837e0f3bbbba/tmp/folded.pdb                (00:01:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:29)
Show buried residues
Minimal score value
-3.0102
Maximal score value
0.4195
Average score
-1.098
Total score value
-77.959
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 -0.7832
2 M A -0.2403
3 G A -0.6133
4 T A -0.5697
5 W A -0.5470
6 E A -1.4107
7 Q A -1.0113
8 Y A -0.7325
9 F A -1.2361
10 A A -1.3027
11 A A 0.0000
12 A A 0.0000
13 K A -2.7648
14 E A -2.9732
15 Y A 0.0000
16 A A -2.4218
17 A A -2.2446
18 E A -3.0102
19 H A -2.6299
20 G A -2.0940
21 D A -1.7785
22 L A 0.0000
23 K A -2.2016
24 V A 0.0000
25 P A -1.9577
26 K A -2.7162
27 R A -2.7644
28 Y A -1.7929
29 K A -2.2427
30 T A -1.2137
31 P A -0.8778
32 G A -0.9306
33 G A -0.9245
34 L A -0.4421
35 S A -0.9847
36 L A 0.0000
37 G A 0.0000
38 Y A -0.3458
39 W A 0.0000
40 I A 0.0000
41 G A -0.5318
42 V A -0.1487
43 Q A 0.0000
44 R A -0.5302
45 S A -0.9424
46 V A -0.5283
47 Y A 0.4195
48 A A -0.5287
49 G A -1.1962
50 N A -1.8876
51 R A -1.8020
52 S A -1.1365
53 G A -0.8352
54 T A -0.2939
55 L A -0.0485
56 T A -0.5252
57 P A -0.9942
58 G A -1.4311
59 Q A -1.5432
60 I A -1.3411
61 E A -2.8876
62 R A -2.9250
63 L A 0.0000
64 N A -1.7699
65 S A -1.7133
66 I A -1.4667
67 G A -1.1000
68 M A 0.0000
69 V A -0.4626
70 W A -0.4366
71 E A -1.6135
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 -1.0315 1.2891 View CSV PDB
4.5 -1.081 1.2249 View CSV PDB
5.0 -1.1535 1.1265 View CSV PDB
5.5 -1.2309 1.0348 View CSV PDB
6.0 -1.2882 1.06 View CSV PDB
6.5 -1.3054 1.114 View CSV PDB
7.0 -1.2773 1.1998 View CSV PDB
7.5 -1.2171 1.3062 View CSV PDB
8.0 -1.1423 1.4215 View CSV PDB
8.5 -1.0626 1.5397 View CSV PDB
9.0 -0.9817 1.6585 View CSV PDB