Project name: 88e9f367b72cd85

Status: done

Started: 2025-12-26 07:15:56
Chain sequence(s) A: HMDNDPEALKKIIGSFLANTREHLILLEKYQNEKQWKALSQLAHKMLPIFRQIEATAIVEILQYLEHPEK
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.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:53)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/88e9f367b72cd85/tmp/folded.pdb                (00:03:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:06)
Show buried residues
Minimal score value
-4.0733
Maximal score value
2.0622
Average score
-1.2196
Total score value
-85.3686
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 -1.2864
2 M A -0.8186
3 D A -2.5280
4 N A -2.6655
5 D A -2.5496
6 P A -2.4443
7 E A -2.7569
8 A A -1.4764
9 L A -0.6072
10 K A -1.7803
11 K A -1.1661
12 I A 1.7584
13 I A 2.0622
14 G A 0.6278
15 S A 0.4747
16 F A 1.2195
17 L A 1.0056
18 A A -0.4929
19 N A -1.7335
20 T A -1.1602
21 R A -2.3073
22 E A -2.5034
23 H A -1.7635
24 L A -1.0012
25 I A -0.9406
26 L A -1.0051
27 L A 0.0000
28 E A -2.8665
29 K A -3.0172
30 Y A -2.7913
31 Q A -3.3914
32 N A -3.8734
33 E A -4.0733
34 K A -3.8648
35 Q A -2.6961
36 W A -1.7316
37 K A -2.0931
38 A A -1.5480
39 L A 0.0000
40 S A -1.6055
41 Q A -2.1452
42 L A 0.0000
43 A A 0.0000
44 H A -2.4213
45 K A -2.3460
46 M A 0.0000
47 L A 0.0000
48 P A -1.2904
49 I A -0.3163
50 F A 0.0000
51 R A -2.4435
52 Q A -1.7032
53 I A -0.3964
54 E A -1.9402
55 A A -0.9179
56 T A -0.7751
57 A A -0.0179
58 I A 0.6994
59 V A -0.3696
60 E A -0.5634
61 I A 1.7337
62 L A 0.0000
63 Q A -0.4946
64 Y A 0.3485
65 L A 0.0000
66 E A -1.6401
67 H A -2.0386
68 P A -1.5076
69 E A -2.7675
70 K A -2.6644
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 -1.0894 3.5423 View CSV PDB
4.5 -1.2059 3.428 View CSV PDB
5.0 -1.3542 3.2475 View CSV PDB
5.5 -1.4969 3.0287 View CSV PDB
6.0 -1.589 2.8068 View CSV PDB
6.5 -1.6031 2.8717 View CSV PDB
7.0 -1.5444 3.146 View CSV PDB
7.5 -1.4387 3.4576 View CSV PDB
8.0 -1.3093 3.7828 View CSV PDB
8.5 -1.1668 4.1116 View CSV PDB
9.0 -1.0162 4.4383 View CSV PDB