Project name: 80878404740d55f

Status: done

Started: 2026-06-07 11:03:44
Chain sequence(s) A: MKLVFFGPGKLVFFGPGKLVFFGGHHHHHHENLYFQHAEGTFTSDVSSYLEGQAAKEFIAWLVRGRG
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                                          (00:00:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/80878404740d55f/tmp/folded.pdb                (00:00:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:17)
Show buried residues
Minimal score value
-2.7276
Maximal score value
3.3222
Average score
-0.3533
Total score value
-23.6711
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 0.4663
2 K A -0.4599
3 L A 1.0196
4 V A 2.4063
5 F A 3.3222
6 F A 2.6427
7 G A 0.4843
8 P A -0.6182
9 G A -1.1607
10 K A -0.5058
11 L A 1.6568
12 V A 0.0000
13 F A 0.0000
14 F A 1.5668
15 G A -0.1101
16 P A -0.6012
17 G A -0.9589
18 K A -1.0335
19 L A 1.4532
20 V A 1.7870
21 F A 2.4829
22 F A 0.5082
23 G A -1.2072
24 G A -1.7590
25 H A -2.3394
26 H A -2.3555
27 H A -2.4851
28 H A -2.7276
29 H A -2.6864
30 H A -2.1659
31 E A -2.0685
32 N A -1.2308
33 L A -0.2230
34 Y A 0.8747
35 F A 0.9761
36 Q A -0.2120
37 H A -0.2048
38 A A -0.1423
39 E A -1.0863
40 G A -0.4526
41 T A -0.2736
42 F A 0.7453
43 T A 0.0844
44 S A -0.4960
45 D A -0.6665
46 V A 0.6619
47 S A 0.0947
48 S A -0.1996
49 Y A 0.8327
50 L A 0.6433
51 E A -1.1741
52 G A -0.8717
53 Q A -1.2862
54 A A -1.2675
55 A A -0.9489
56 K A -2.4995
57 E A -2.3541
58 F A 0.0000
59 I A 0.0266
60 A A -0.5366
61 W A -0.6748
62 L A -0.1008
63 V A 0.6911
64 R A -1.4882
65 G A -1.5040
66 R A -2.3121
67 G A -1.6493
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 0.0279 6.7732 View CSV PDB
4.5 -0.0385 6.7745 View CSV PDB
5.0 -0.117 6.7786 View CSV PDB
5.5 -0.1779 6.7906 View CSV PDB
6.0 -0.1986 6.8212 View CSV PDB
6.5 -0.1809 6.8818 View CSV PDB
7.0 -0.1409 6.971 View CSV PDB
7.5 -0.0905 7.0766 View CSV PDB
8.0 -0.035 7.1887 View CSV PDB
8.5 0.0244 7.3029 View CSV PDB
9.0 0.089 7.4172 View CSV PDB