Project name: bd46e1d3383066a

Status: done

Started: 2026-06-01 02:19:15
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                                          (00:00:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bd46e1d3383066a/tmp/folded.pdb                (00:00:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:57)
Show buried residues
Minimal score value
-2.8304
Maximal score value
4.0296
Average score
-0.0705
Total score value
-5.0795
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 -0.5138
2 K A -2.1110
3 K A -2.5534
4 K A -1.7519
5 I A 0.2154
6 I A 0.8392
7 S A 0.5051
8 A A 1.4161
9 I A 3.2185
10 L A 3.5836
11 M A 3.5814
12 S A 2.9740
13 T A 3.0928
14 V A 4.0296
15 I A 3.9377
16 L A 3.0823
17 S A 1.7987
18 A A 1.6966
19 A A 1.2012
20 A A 0.5544
21 P A 0.4185
22 L A 1.2527
23 S A 0.2592
24 G A -0.4428
25 A A -0.2186
26 S A -0.3860
27 A A -0.1674
28 A A -0.1029
29 C A -0.1906
30 T A -0.3963
31 G A -0.8798
32 S A -0.7464
33 T A -0.9431
34 Q A -1.0257
35 H A -0.9450
36 Q A -0.9331
37 C A -0.5157
38 G A -1.1230
39 G A -1.2827
40 S A -1.0545
41 G A -1.2092
42 G A -1.2910
43 P A -1.1808
44 Q A -1.5319
45 G A -0.9856
46 I A -0.5413
47 W A -0.7201
48 G A -1.1415
49 Q A -1.9608
50 G A -1.5211
51 S A -1.3707
52 G A -1.5792
53 K A -2.0964
54 P A -1.0446
55 V A -0.1286
56 E A -1.6271
57 A A -0.7984
58 A A -0.9790
59 A A -1.7253
60 K A -2.5631
61 G A -2.1945
62 H A -2.4119
63 K A -2.8304
64 G A -1.5909
65 S A -0.5184
66 G A 0.3620
67 F A 2.3019
68 V A 2.7854
69 A A 1.7606
70 P A 1.3269
71 F A 1.9307
72 P A 0.6215
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 0.6046 6.2317 View CSV PDB
4.5 0.5934 6.2317 View CSV PDB
5.0 0.5896 6.2317 View CSV PDB
5.5 0.6087 6.2317 View CSV PDB
6.0 0.6652 6.2317 View CSV PDB
6.5 0.7575 6.2317 View CSV PDB
7.0 0.87 6.2317 View CSV PDB
7.5 0.9889 6.2317 View CSV PDB
8.0 1.1089 6.2317 View CSV PDB
8.5 1.2284 6.2317 View CSV PDB
9.0 1.3457 6.2317 View CSV PDB