Project name: 1d33e1f0af27597

Status: done

Started: 2026-06-07 11:32:24
Chain sequence(s) A: MVQTIVFQGPGVQTIVFQGPGVQTIVFQGGHHHHHHENLYFQHAEGTFTSDVSSYLEGQAAKEFIAWLVRGRG
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.         (00:00:01)
[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                                          (00:00:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1d33e1f0af27597/tmp/folded.pdb                (00:00:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:00)
Show buried residues
Minimal score value
-2.8136
Maximal score value
1.8125
Average score
-0.4939
Total score value
-36.0519
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 1.6926
2 V A 1.5407
3 Q A 0.2211
4 T A 0.8367
5 I A 1.2300
6 V A 0.0000
7 F A 1.8125
8 Q A 0.3594
9 G A -0.2969
10 P A -0.5391
11 G A -0.9562
12 V A -0.0777
13 Q A 0.5004
14 T A 0.0000
15 I A 1.1825
16 V A 0.0000
17 F A 0.9116
18 Q A 0.4789
19 G A 0.6911
20 P A 0.2380
21 G A 0.0200
22 V A 1.2035
23 Q A 0.3307
24 T A 0.5626
25 I A 1.2389
26 V A 1.6878
27 F A 1.5230
28 Q A -0.5672
29 G A -1.1643
30 G A -1.9111
31 H A -2.3776
32 H A -2.5854
33 H A -2.6212
34 H A -2.7705
35 H A -2.8136
36 H A -2.1565
37 E A -2.3316
38 N A -1.6034
39 L A 0.1002
40 Y A 0.8214
41 F A 0.9642
42 Q A -1.0018
43 H A -0.9312
44 A A -0.2284
45 E A -1.6230
46 G A -1.3860
47 T A -0.7045
48 F A 0.7930
49 T A -0.3387
50 S A -0.7281
51 D A -1.0329
52 V A -0.1244
53 S A -0.7253
54 S A -0.8908
55 Y A -0.5681
56 L A -1.4802
57 E A -2.1924
58 G A -1.8918
59 Q A -2.4995
60 A A -1.6799
61 A A 0.0000
62 K A -2.7772
63 E A -2.1400
64 F A -0.5195
65 I A -0.0851
66 A A -0.2444
67 W A 0.1094
68 L A 0.0000
69 V A 0.3672
70 R A -1.4875
71 G A -1.5100
72 R A -2.1924
73 G A -1.7139
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 0.0795 4.6998 View CSV PDB
4.5 0.0203 4.6998 View CSV PDB
5.0 -0.0544 4.6998 View CSV PDB
5.5 -0.1203 4.6998 View CSV PDB
6.0 -0.1586 4.6998 View CSV PDB
6.5 -0.1698 4.6998 View CSV PDB
7.0 -0.1676 4.6998 View CSV PDB
7.5 -0.1631 4.6998 View CSV PDB
8.0 -0.1593 4.6998 View CSV PDB
8.5 -0.1547 4.6998 View CSV PDB
9.0 -0.1468 4.6998 View CSV PDB