Project name: b4e9fdcc59ce8ee

Status: done

Started: 2025-12-26 14:06:14
Chain sequence(s) A: HMENDFYGNLKAKQRLIAEIEGYELKGDASDSEAMEAFMARWQEIGFVPFKEKDNIAAAYKQALQGKFPD
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.         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:02)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b4e9fdcc59ce8ee/tmp/folded.pdb                (00:01:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:25)
Show buried residues
Minimal score value
-3.1743
Maximal score value
0.3395
Average score
-1.6275
Total score value
-113.9221
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 -1.7553
2 M A -1.2856
3 E A -2.6279
4 N A -2.7184
5 D A -2.6126
6 F A -1.0191
7 Y A -0.9231
8 G A -1.5676
9 N A -1.3313
10 L A -1.4107
11 K A -2.4772
12 A A -1.7155
13 K A 0.0000
14 Q A -2.6023
15 R A -3.1743
16 L A 0.0000
17 I A 0.0000
18 A A -2.0522
19 E A -2.4315
20 I A 0.0000
21 E A -3.1297
22 G A -1.9853
23 Y A -1.7642
24 E A -2.3783
25 L A -1.4474
26 K A -2.5823
27 G A -2.1909
28 D A -2.6961
29 A A -1.7371
30 S A -1.9083
31 D A -2.1292
32 S A -1.8235
33 E A -2.7190
34 A A -1.3027
35 M A -1.2801
36 E A -2.4280
37 A A -1.4415
38 F A 0.0000
39 M A -1.1985
40 A A -1.4848
41 R A -1.9905
42 W A -1.3884
43 Q A -2.0834
44 E A -2.4872
45 I A -1.4251
46 G A -0.9630
47 F A 0.2068
48 V A 0.0000
49 P A 0.0000
50 F A 0.3395
51 K A -1.8635
52 E A -1.9499
53 K A -2.1017
54 D A -2.9933
55 N A -2.6373
56 I A 0.0000
57 A A -1.9001
58 A A -1.8684
59 A A -1.7296
60 Y A 0.0000
61 K A -2.6794
62 Q A -2.7894
63 A A 0.0000
64 L A 0.0000
65 Q A -2.9071
66 G A -2.3266
67 K A -2.0330
68 F A -1.2410
69 P A -1.6269
70 D A -2.1521
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 -0.9441 1.9395 View CSV PDB
4.5 -1.0825 1.8656 View CSV PDB
5.0 -1.261 1.783 View CSV PDB
5.5 -1.4532 1.7156 View CSV PDB
6.0 -1.6279 1.7063 View CSV PDB
6.5 -1.7565 1.7895 View CSV PDB
7.0 -1.8255 1.9566 View CSV PDB
7.5 -1.8435 2.1774 View CSV PDB
8.0 -1.8283 2.429 View CSV PDB
8.5 -1.7903 2.7023 View CSV PDB
9.0 -1.7319 2.9956 View CSV PDB