Project name: 3234f5a54cafac1

Status: done

Started: 2025-12-26 07:23:53
Chain sequence(s) A: HMPDVSAELEQLRSDINYHNHRYHGLDDPQISDAEYDRLMQRLKNLEAEHPELITPDSPTQRV
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.         (00:00:02)
[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                                          (00:01:26)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3234f5a54cafac1/tmp/folded.pdb                (00:01:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:26)
Show buried residues
Minimal score value
-4.0355
Maximal score value
0.5923
Average score
-1.4936
Total score value
-94.0991
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 -0.8291
2 M A 0.0298
3 P A -0.8895
4 D A -1.9046
5 V A -1.1182
6 S A -1.1324
7 A A -1.7007
8 E A -1.9381
9 L A 0.0000
10 E A -2.7398
11 Q A -2.4360
12 L A 0.0000
13 R A 0.0000
14 S A -1.3168
15 D A -1.0188
16 I A 0.0000
17 N A -0.8469
18 Y A -0.0105
19 H A -0.6684
20 N A -0.9175
21 H A -1.5116
22 R A -1.4215
23 Y A -1.4274
24 H A -1.7573
25 G A -1.3960
26 L A -0.8171
27 D A -2.2122
28 D A -1.8294
29 P A -1.7462
30 Q A -1.7289
31 I A -1.1886
32 S A -1.9351
33 D A -2.9226
34 A A -2.4665
35 E A -3.1483
36 Y A -2.8833
37 D A -3.8621
38 R A -4.0355
39 L A -2.5518
40 M A -2.5364
41 Q A -3.5357
42 R A -3.2789
43 L A 0.0000
44 K A -2.8513
45 N A -3.0085
46 L A 0.0000
47 E A 0.0000
48 A A -1.8545
49 E A -2.5578
50 H A -1.6654
51 P A -1.4651
52 E A -1.7477
53 L A -0.5323
54 I A -0.1389
55 T A -0.6306
56 P A -1.4352
57 D A -2.3750
58 S A 0.0000
59 P A 0.0000
60 T A -1.1822
61 Q A -1.8002
62 R A -1.8168
63 V A 0.5923
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 -0.9271 1.8436 View CSV PDB
4.5 -1.0807 1.7028 View CSV PDB
5.0 -1.2659 1.5284 View CSV PDB
5.5 -1.458 1.3476 View CSV PDB
6.0 -1.6373 1.1853 View CSV PDB
6.5 -1.7945 1.0608 View CSV PDB
7.0 -1.928 0.9815 View CSV PDB
7.5 -2.0442 0.9356 View CSV PDB
8.0 -2.1471 0.9092 View CSV PDB
8.5 -2.2305 0.8993 View CSV PDB
9.0 -2.2864 0.9067 View CSV PDB