Project name: 1e99ecb05cfcb95

Status: done

Started: 2025-12-26 14:14:40
Chain sequence(s) A: HMKGKKTEEHDNLEAKKALIEEIKAYKGTSIDDVRTFMDTYATIGHVPFKEKDKIYNAYKEALDAQFTRLK
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:06:06)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1e99ecb05cfcb95/tmp/folded.pdb                (00:06:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:10)
Show buried residues
Minimal score value
-4.4456
Maximal score value
0.1254
Average score
-1.7739
Total score value
-125.9498
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 H A -1.3174
2 M A -1.2090
3 K A -2.8437
4 G A -2.8934
5 K A -3.9840
6 K A -3.7391
7 T A -3.4207
8 E A -4.4456
9 E A 0.0000
10 H A -3.7590
11 D A -4.1573
12 N A -2.8686
13 L A 0.0000
14 E A -3.2373
15 A A -1.8047
16 K A 0.0000
17 K A -2.5676
18 A A -2.2485
19 L A 0.0000
20 I A 0.0000
21 E A -3.5276
22 E A -3.4714
23 I A 0.0000
24 K A -3.5228
25 A A -2.2999
26 Y A -2.1370
27 K A -2.2847
28 G A -1.1637
29 T A -0.9472
30 S A -0.9661
31 I A -0.8668
32 D A -2.4588
33 D A -2.1901
34 V A 0.0000
35 R A -2.8670
36 T A -2.0442
37 F A -1.5790
38 M A -1.5641
39 D A -2.1071
40 T A -0.9454
41 Y A 0.0000
42 A A -0.5802
43 T A -0.4812
44 I A -0.8959
45 G A -1.0019
46 H A -1.4984
47 V A 0.0000
48 P A 0.0000
49 F A 0.1254
50 K A -1.8676
51 E A -2.2399
52 K A -2.1925
53 D A -3.1931
54 K A -3.3970
55 I A 0.0000
56 Y A -2.1945
57 N A -3.1185
58 A A -2.9377
59 Y A 0.0000
60 K A -3.1975
61 E A -3.5546
62 A A 0.0000
63 L A 0.0000
64 D A -2.9925
65 A A -1.9720
66 Q A 0.0000
67 F A -1.0327
68 T A -1.4034
69 R A -1.9036
70 L A -1.2335
71 K A -1.7482
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 -1.7545 1.24 View CSV PDB
4.5 -1.9064 1.1612 View CSV PDB
5.0 -2.0853 1.0858 View CSV PDB
5.5 -2.2535 1.0489 View CSV PDB
6.0 -2.3747 1.0903 View CSV PDB
6.5 -2.4279 1.2238 View CSV PDB
7.0 -2.4162 1.4273 View CSV PDB
7.5 -2.3596 1.6731 View CSV PDB
8.0 -2.2764 1.9441 View CSV PDB
8.5 -2.1708 2.236 View CSV PDB
9.0 -2.0374 2.5476 View CSV PDB