Project name: f8ebd07b90e5e60

Status: done

Started: 2025-12-26 14:04:32
Chain sequence(s) A: HMLYEEAVQKIREYKEITRKTQTEIAKELDISDPQLSQFLNGTYKAPHIILPKIEQFFALLEQKAVA
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                                          (00:00:58)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f8ebd07b90e5e60/tmp/folded.pdb                (00:00:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:22)
Show buried residues
Minimal score value
-3.3492
Maximal score value
0.6977
Average score
-1.2151
Total score value
-81.414
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 -0.7327
2 M A 0.0000
3 L A 0.2710
4 Y A -0.6188
5 E A -2.0365
6 E A -1.9284
7 A A 0.0000
8 V A -1.9174
9 Q A -2.8681
10 K A -2.8909
11 I A 0.0000
12 R A -3.0262
13 E A -3.2076
14 Y A 0.0000
15 K A -2.9533
16 E A -2.8131
17 I A -0.2875
18 T A -1.0513
19 R A -2.5763
20 K A -1.8790
21 T A -1.4988
22 Q A -1.7490
23 T A -1.6037
24 E A -2.6578
25 I A 0.0000
26 A A 0.0000
27 K A -3.3492
28 E A -2.7174
29 L A 0.0000
30 D A -2.9515
31 I A -1.7498
32 S A -1.3659
33 D A -1.8235
34 P A -0.9847
35 Q A -1.1707
36 L A 0.0000
37 S A -1.1622
38 Q A -1.6713
39 F A 0.0000
40 L A -1.3388
41 N A -1.6438
42 G A -1.6096
43 T A -1.3135
44 Y A -1.3629
45 K A -1.8097
46 A A -0.7688
47 P A -0.5637
48 H A -0.4168
49 I A 0.6977
50 I A 0.0000
51 L A 0.0000
52 P A -1.1166
53 K A -1.5628
54 I A 0.0000
55 E A -1.4456
56 Q A -1.2925
57 F A -0.8902
58 F A 0.0000
59 A A -1.0240
60 L A -0.4102
61 L A -0.7764
62 E A -1.9037
63 Q A -1.7806
64 K A -1.8324
65 A A -0.6427
66 V A 0.5285
67 A A -0.1633
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 -1.0183 1.2504 View CSV PDB
4.5 -1.1208 1.1631 View CSV PDB
5.0 -1.2526 1.0699 View CSV PDB
5.5 -1.3851 1.0017 View CSV PDB
6.0 -1.4875 1.1596 View CSV PDB
6.5 -1.5367 1.3061 View CSV PDB
7.0 -1.5285 1.4277 View CSV PDB
7.5 -1.479 1.5338 View CSV PDB
8.0 -1.4075 1.6336 View CSV PDB
8.5 -1.3243 1.7309 View CSV PDB
9.0 -1.2326 1.8265 View CSV PDB