Project name: dc457b6b8bfebf8

Status: done

Started: 2025-12-26 07:19:30
Chain sequence(s) A: HMSQDALDIYATLFVSPEYAQSTILSRIRTGLPMLYNKMSRAEWKNYFHDGERYSRDQIISIIREIQE
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                                          (00:01:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/dc457b6b8bfebf8/tmp/folded.pdb                (00:01:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:28)
Show buried residues
Minimal score value
-3.5134
Maximal score value
1.2923
Average score
-1.3598
Total score value
-92.4635
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 -0.8695
2 M A -0.2898
3 S A -1.2623
4 Q A -1.9675
5 D A -2.2401
6 A A -0.8593
7 L A -0.0450
8 D A -1.5863
9 I A -0.0083
10 Y A 0.0000
11 A A 0.1129
12 T A 0.4968
13 L A 0.0000
14 F A 0.0000
15 V A 1.2923
16 S A -0.0334
17 P A -1.2479
18 E A -2.6032
19 Y A -1.5903
20 A A -1.8640
21 Q A 0.0000
22 S A -1.2197
23 T A -0.8655
24 I A 0.0000
25 L A -1.0834
26 S A -1.1796
27 R A -1.4175
28 I A 0.0000
29 R A -2.1865
30 T A -1.1641
31 G A -0.5829
32 L A -0.3515
33 P A -0.9147
34 M A -0.0364
35 L A 0.0000
36 Y A -1.6633
37 N A -2.2248
38 K A -2.4018
39 M A -1.7636
40 S A -2.0597
41 R A -2.8926
42 A A -2.0206
43 E A -2.5733
44 W A 0.0000
45 K A -2.7492
46 N A -2.4737
47 Y A -0.9889
48 F A 0.0000
49 H A -2.8693
50 D A -3.3125
51 G A -2.5422
52 E A -3.1451
53 R A -3.5134
54 Y A 0.0000
55 S A -2.6400
56 R A -2.6739
57 D A -2.9878
58 Q A -2.7388
59 I A 0.0000
60 I A -1.3695
61 S A -1.8539
62 I A -1.3379
63 I A 0.0000
64 R A -3.0119
65 E A -3.1965
66 I A 0.0000
67 Q A -2.8205
68 E A -3.0721
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 -1.377 2.3041 View CSV PDB
4.5 -1.4963 2.0404 View CSV PDB
5.0 -1.6429 1.7372 View CSV PDB
5.5 -1.797 1.4184 View CSV PDB
6.0 -1.9382 1.3268 View CSV PDB
6.5 -2.0509 1.2898 View CSV PDB
7.0 -2.1323 1.2697 View CSV PDB
7.5 -2.192 1.2614 View CSV PDB
8.0 -2.239 1.2585 View CSV PDB
8.5 -2.2725 1.2576 View CSV PDB
9.0 -2.2856 1.2573 View CSV PDB