Project name: 991b11f922a522d

Status: done

Started: 2026-06-07 10:30:41
Chain sequence(s) A: MIVFKGPGIVFKGGHHHHHHENLYFQHAEGTFTSDVSSYLEGQAAKEFIAWLVRGRG
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:26)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/991b11f922a522d/tmp/folded.pdb                (00:00:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:47)
Show buried residues
Minimal score value
-3.1311
Maximal score value
3.7282
Average score
-0.1734
Total score value
-9.8846
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 2.7561
2 I A 3.7282
3 V A 3.4621
4 F A 2.8010
5 K A 0.0799
6 G A 0.2271
7 P A -0.1294
8 G A 0.5236
9 I A 2.1994
10 V A 2.6472
11 F A 2.1074
12 K A -0.5562
13 G A -1.1138
14 G A -1.7979
15 H A -2.4640
16 H A -2.5649
17 H A -2.7268
18 H A -2.8886
19 H A -3.1311
20 H A -2.7870
21 E A -2.5524
22 N A -1.1240
23 L A 1.0144
24 Y A 1.7402
25 F A 1.2154
26 Q A -0.8437
27 H A -1.1688
28 A A -0.8161
29 E A -1.7583
30 G A -1.5622
31 T A -0.5780
32 F A 0.7485
33 T A -0.0654
34 S A -0.4000
35 D A -0.7357
36 V A 0.6788
37 S A 0.0423
38 S A -0.4267
39 Y A 0.7764
40 L A 0.4777
41 E A -1.6141
42 G A -0.8811
43 Q A -1.0699
44 A A -0.8122
45 A A -0.4856
46 K A -1.4944
47 E A -0.9858
48 F A 1.7347
49 I A 2.1173
50 A A 1.0414
51 W A 1.3057
52 L A 1.0752
53 V A 1.0641
54 R A -0.9900
55 G A -1.2099
56 R A -2.0577
57 G A -1.6570
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 0.356 5.0822 View CSV PDB
4.5 0.2789 5.0531 View CSV PDB
5.0 0.1768 5.0578 View CSV PDB
5.5 0.0836 5.0707 View CSV PDB
6.0 0.0366 5.099 View CSV PDB
6.5 0.0476 5.1453 View CSV PDB
7.0 0.0939 5.2068 View CSV PDB
7.5 0.1473 5.4408 View CSV PDB
8.0 0.1975 5.6817 View CSV PDB
8.5 0.246 5.9241 View CSV PDB
9.0 0.2967 6.1642 View CSV PDB