Project name: d848919a3b4936e

Status: done

Started: 2025-12-26 13:58:24
Chain sequence(s) A: HMKLHKVKSKNAVSYYVIESFRKPNGGGTSSRVVEKLGTAVELKQRLGDEVDIDQWAHDYVAKLNAAKKA
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                                          (00:03:36)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d848919a3b4936e/tmp/folded.pdb                (00:03:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:32)
Show buried residues
Minimal score value
-3.3928
Maximal score value
0.3486
Average score
-1.5294
Total score value
-107.0545
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 -1.7708
2 M A 0.0000
3 K A -1.9409
4 L A 0.0000
5 H A -1.3597
6 K A -1.4904
7 V A -0.5461
8 K A -2.2130
9 S A -2.0943
10 K A -2.7584
11 N A -2.3808
12 A A -1.0220
13 V A -0.9129
14 S A -0.6568
15 Y A 0.0000
16 Y A -0.8018
17 V A 0.0000
18 I A -0.7166
19 E A 0.0000
20 S A -1.2485
21 F A -1.4219
22 R A -2.7061
23 K A -2.6644
24 P A -2.0078
25 N A -2.3604
26 G A -2.0987
27 G A -1.9328
28 G A -1.7446
29 T A -1.4975
30 S A -1.3971
31 S A -1.1923
32 R A -0.9767
33 V A 0.2131
34 V A 0.3486
35 E A -0.6900
36 K A -1.4757
37 L A 0.0000
38 G A -1.0513
39 T A -0.6206
40 A A -0.8028
41 V A -0.0709
42 E A -1.8883
43 L A 0.0000
44 K A -3.0214
45 Q A -2.8816
46 R A -2.8675
47 L A -1.8302
48 G A -2.6332
49 D A -3.3928
50 E A -2.9929
51 V A -2.4647
52 D A -2.9848
53 I A 0.0000
54 D A -2.2757
55 Q A -2.6540
56 W A -1.6435
57 A A 0.0000
58 H A -2.9593
59 D A -2.8036
60 Y A -1.7406
61 V A 0.0000
62 A A -1.8434
63 K A -2.3063
64 L A -1.7425
65 N A -2.1139
66 A A -1.6473
67 A A -1.6469
68 K A -2.8167
69 K A -2.5668
70 A A -1.2737
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 -2.166 0.0 View CSV PDB
4.5 -2.2402 0.0 View CSV PDB
5.0 -2.3132 0.0 View CSV PDB
5.5 -2.3603 0.0 View CSV PDB
6.0 -2.3602 0.0 View CSV PDB
6.5 -2.3029 0.0 View CSV PDB
7.0 -2.1982 0.0 View CSV PDB
7.5 -2.0665 0.0745 View CSV PDB
8.0 -1.9201 0.2026 View CSV PDB
8.5 -1.7606 0.3687 View CSV PDB
9.0 -1.5859 0.896 View CSV PDB