Project name: 553626f781130b7

Status: done

Started: 2026-06-07 11:29:16
Chain sequence(s) A: MVQTIVFQGPGVQTIVFQGGHHHHHHENLYFQHAEGTFTSDVSSYLEGQAAKEFIAWLVRGRG
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                                          (00:00:34)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/553626f781130b7/tmp/folded.pdb                (00:00:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:57)
Show buried residues
Minimal score value
-3.013
Maximal score value
2.0408
Average score
-0.5813
Total score value
-36.6246
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 1.1322
2 V A 0.9549
3 Q A -0.3187
4 T A 0.2752
5 I A 1.0822
6 V A 1.7021
7 F A 0.5321
8 Q A -1.0598
9 G A -1.0962
10 P A -0.8926
11 G A -1.2104
12 V A 0.0000
13 Q A -2.0185
14 T A -0.7061
15 I A 0.7728
16 V A 1.6502
17 F A 1.3254
18 Q A 0.0066
19 G A -0.2444
20 G A -1.1181
21 H A -1.8348
22 H A -2.5190
23 H A -2.5633
24 H A -2.7504
25 H A -2.8764
26 H A -2.9925
27 E A -3.0130
28 N A -1.3390
29 L A 0.9199
30 Y A 1.8179
31 F A 2.0408
32 Q A -0.1318
33 H A -1.3279
34 A A -1.5936
35 E A -2.5097
36 G A -1.5469
37 T A -0.5012
38 F A -0.3403
39 T A -0.5712
40 S A -0.7776
41 D A -1.4504
42 V A -0.6195
43 S A -0.7129
44 S A -0.8191
45 Y A 0.0892
46 L A 0.0000
47 E A -1.8593
48 G A -1.3001
49 Q A -1.2591
50 A A -0.7569
51 A A -0.9183
52 K A -1.7345
53 E A -0.8594
54 F A 0.6653
55 I A 1.7440
56 A A 0.7022
57 W A 0.4851
58 L A 0.8416
59 V A 1.0045
60 R A -1.1861
61 G A -1.3393
62 R A -2.1111
63 G A -1.5894
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 -0.452 4.2278 View CSV PDB
4.5 -0.5194 4.2314 View CSV PDB
5.0 -0.6003 4.2421 View CSV PDB
5.5 -0.6699 4.2696 View CSV PDB
6.0 -0.7025 4.3243 View CSV PDB
6.5 -0.693 4.3964 View CSV PDB
7.0 -0.6632 4.4567 View CSV PDB
7.5 -0.6366 4.4896 View CSV PDB
8.0 -0.6172 4.5025 View CSV PDB
8.5 -0.5991 4.5059 View CSV PDB
9.0 -0.5772 4.5037 View CSV PDB