Project name: 55886085ba24d0

Status: done

Started: 2026-06-07 10:48:06
Chain sequence(s) A: MIVFKGPGIVFKGPGIVFKGGHHHHHHENLYFQHAEGTFTSDVSSYLEGQAAKEFIAWLVRGRG
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                                          (00:01:12)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/55886085ba24d0/tmp/folded.pdb                 (00:01:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:18)
Show buried residues
Minimal score value
-2.8582
Maximal score value
4.1101
Average score
0.119
Total score value
7.6143
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 M A 2.6571
2 I A 3.7142
3 V A 4.1101
4 F A 3.2658
5 K A 0.1691
6 G A -0.2290
7 P A -0.2542
8 G A 0.8672
9 I A 3.2891
10 V A 3.7891
11 F A 3.7822
12 K A 0.7135
13 G A -0.1307
14 P A -0.3583
15 G A 0.2457
16 I A 1.8267
17 V A 2.6578
18 F A 2.6209
19 K A -0.5555
20 G A -1.1064
21 G A -1.6612
22 H A -2.3890
23 H A -2.6417
24 H A -2.6753
25 H A -2.8582
26 H A -2.8427
27 H A -2.4541
28 E A -2.3438
29 N A -1.6379
30 L A 0.3674
31 Y A 1.2278
32 F A 1.2072
33 Q A -0.4561
34 H A -0.2944
35 A A 0.3950
36 E A -0.1767
37 G A -0.5750
38 T A -0.1718
39 F A 0.7853
40 T A 0.1431
41 S A -0.2298
42 D A -0.8052
43 V A 0.6196
44 S A -0.0044
45 S A -0.2720
46 Y A 0.7213
47 L A 0.4247
48 E A -1.6777
49 G A -0.9711
50 Q A -1.4511
51 A A -0.8554
52 A A -0.4863
53 K A -1.5212
54 E A -0.9642
55 F A 1.8643
56 I A 2.3080
57 A A 1.1319
58 W A 1.3891
59 L A 1.1034
60 V A 1.0941
61 R A -0.9453
62 G A -1.2242
63 R A -2.0496
64 G A -1.6069
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 0.7215 6.4039 View CSV PDB
4.5 0.6604 6.409 View CSV PDB
5.0 0.5845 6.4246 View CSV PDB
5.5 0.5264 6.4675 View CSV PDB
6.0 0.5161 6.5646 View CSV PDB
6.5 0.5552 6.7286 View CSV PDB
7.0 0.6195 6.9402 View CSV PDB
7.5 0.6878 7.1738 View CSV PDB
8.0 0.7539 7.4152 View CSV PDB
8.5 0.8194 7.6584 View CSV PDB
9.0 0.8866 7.8998 View CSV PDB