Project name: 33b61378b8ffb34

Status: done

Started: 2026-05-31 22:50:18
Chain sequence(s) A: MKKKIISAILMSTVILSAAAPLSGASAACTGSTQHQCGGSGGPQGIWGQGSGKPVEAAAKGHKGSGFVAPFP
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/33b61378b8ffb34/tmp/folded.pdb                (00:00:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:59)
Show buried residues
Minimal score value
-2.848
Maximal score value
4.0745
Average score
-0.2186
Total score value
-15.7383
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 -0.5041
2 K A -2.1144
3 K A -2.5560
4 K A -1.9160
5 I A 0.1145
6 I A 0.8828
7 S A 0.5888
8 A A 1.4996
9 I A 3.3273
10 L A 3.8382
11 M A 3.6255
12 S A 3.0247
13 T A 3.1681
14 V A 4.0745
15 I A 3.9598
16 L A 3.1030
17 S A 1.7641
18 A A 1.4040
19 A A 1.0826
20 A A 0.5269
21 P A 0.3747
22 L A 1.2069
23 S A 0.2282
24 G A -0.3124
25 A A -0.1013
26 S A -0.1486
27 A A -0.0731
28 A A -0.0260
29 C A -0.0674
30 T A -0.3927
31 G A -0.7006
32 S A -0.9352
33 T A -1.3268
34 Q A -1.9623
35 H A -1.7676
36 Q A -1.6553
37 C A -0.9572
38 G A -1.1787
39 G A -1.1460
40 S A -0.9072
41 G A -1.0453
42 G A -1.0262
43 P A -1.0232
44 Q A -1.3400
45 G A -1.1029
46 I A -1.0461
47 W A -1.4073
48 G A -1.8193
49 Q A -2.1520
50 G A -1.4944
51 S A -1.4739
52 G A -1.7624
53 K A -2.3323
54 P A -1.4353
55 V A -1.0656
56 E A -2.2380
57 A A -1.3480
58 A A -1.1954
59 A A -2.0381
60 K A -2.8431
61 G A -2.2435
62 H A -2.4888
63 K A -2.8480
64 G A -1.7026
65 S A -0.9114
66 G A -0.1759
67 F A 1.1033
68 V A 2.3222
69 A A 1.5322
70 P A 1.2449
71 F A 1.9475
72 P A 0.6253
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 0.4297 6.2944 View CSV PDB
4.5 0.4206 6.2944 View CSV PDB
5.0 0.4175 6.2944 View CSV PDB
5.5 0.4366 6.2944 View CSV PDB
6.0 0.4919 6.2944 View CSV PDB
6.5 0.5827 6.2944 View CSV PDB
7.0 0.6956 6.2944 View CSV PDB
7.5 0.817 6.2944 View CSV PDB
8.0 0.9404 6.2944 View CSV PDB
8.5 1.0635 6.2944 View CSV PDB
9.0 1.1841 6.2944 View CSV PDB