Project name: b2d901be7c0ce0d

Status: done

Started: 2025-12-26 11:59:27
Chain sequence(s) A: HMHHENLEWLDSQMRRLPSVQQQVFYMRQIEHRSHDEIARIVGIAPKSVSTLLARARKAIYEELDKS
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                                          (00:04:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b2d901be7c0ce0d/tmp/folded.pdb                (00:04:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:02)
Show buried residues
Minimal score value
-3.4205
Maximal score value
0.8723
Average score
-1.3833
Total score value
-92.6779
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 -1.6353
2 M A -0.9772
3 H A -2.2494
4 H A -2.8221
5 E A -3.4205
6 N A -2.7822
7 L A -1.7473
8 E A -2.9622
9 W A -1.5229
10 L A -1.4042
11 D A -2.4333
12 S A -1.9719
13 Q A 0.0000
14 M A 0.0000
15 R A -3.2499
16 R A -3.0252
17 L A 0.0000
18 P A -1.2827
19 S A -0.9121
20 V A 0.2956
21 Q A -1.0892
22 Q A -1.2695
23 Q A -0.7649
24 V A 0.0000
25 F A 0.0000
26 Y A -0.4494
27 M A 0.0000
28 R A -2.4033
29 Q A -1.6570
30 I A -0.6366
31 E A -2.1597
32 H A -2.5408
33 R A -2.7802
34 S A -2.2856
35 H A -2.2744
36 D A -2.3091
37 E A -2.0257
38 I A 0.0000
39 A A 0.0000
40 R A -1.4418
41 I A 0.8723
42 V A 0.6047
43 G A -0.0982
44 I A -0.0567
45 A A -0.9338
46 P A -1.7920
47 K A -1.9439
48 S A -0.8011
49 V A 0.0000
50 S A -0.9697
51 T A -1.0421
52 L A -1.1221
53 L A -1.3731
54 A A -1.7470
55 R A -2.7204
56 A A 0.0000
57 R A -2.9058
58 K A -2.7779
59 A A -1.9861
60 I A 0.0000
61 Y A -1.0874
62 E A -2.3278
63 E A -1.3875
64 L A -0.5189
65 D A -2.3828
66 K A -2.5687
67 S A -1.4219
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 -2.0278 0.9681 View CSV PDB
4.5 -2.1181 0.8986 View CSV PDB
5.0 -2.2259 0.8171 View CSV PDB
5.5 -2.3228 0.7474 View CSV PDB
6.0 -2.3905 0.6942 View CSV PDB
6.5 -2.4256 0.6479 View CSV PDB
7.0 -2.4318 0.6104 View CSV PDB
7.5 -2.4186 0.5792 View CSV PDB
8.0 -2.3967 0.552 View CSV PDB
8.5 -2.3692 0.5291 View CSV PDB
9.0 -2.3331 0.5129 View CSV PDB