Project name: 34a4f0fdb91a2bc

Status: done

Started: 2025-12-26 13:56:17
Chain sequence(s) A: HMSHYTAHKIRPGDRVWYLAEDYGYSDRKRFTEDVKKLNPAINFKTLRPGQTINVPTKIGVPESLRPP
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                                          (00:03:06)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/34a4f0fdb91a2bc/tmp/folded.pdb                (00:03:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:50)
Show buried residues
Minimal score value
-3.7257
Maximal score value
1.1542
Average score
-1.152
Total score value
-78.3329
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 -0.6183
2 M A 0.4230
3 S A -0.0429
4 H A -0.3059
5 Y A 0.5741
6 T A 0.0000
7 A A -0.5580
8 H A 0.0000
9 K A -2.7251
10 I A 0.0000
11 R A -3.3363
12 P A -2.0665
13 G A -1.7860
14 D A -2.1697
15 R A -1.6741
16 V A 0.0000
17 W A -0.7370
18 Y A -0.1626
19 L A 0.0000
20 A A 0.0000
21 E A -2.5885
22 D A -2.5859
23 Y A 0.0000
24 G A -1.9295
25 Y A -1.8784
26 S A -1.7894
27 D A -2.3605
28 R A -2.7831
29 K A -3.4671
30 R A -3.7257
31 F A 0.0000
32 T A -2.6168
33 E A -3.3462
34 D A -2.9148
35 V A 0.0000
36 K A -2.9487
37 K A -2.7927
38 L A -1.2646
39 N A 0.0000
40 P A -0.9803
41 A A -0.3478
42 I A -0.5406
43 N A -1.2358
44 F A -1.3890
45 K A -1.9104
46 T A -1.2825
47 L A -1.7214
48 R A -2.7271
49 P A -2.4181
50 G A -1.8732
51 Q A -1.7310
52 T A -1.4257
53 I A 0.0000
54 N A -0.8355
55 V A 0.0000
56 P A 0.0000
57 T A 0.0000
58 K A -0.5191
59 I A 1.1542
60 G A 0.0870
61 V A 0.3347
62 P A -0.4541
63 E A -1.5727
64 S A -0.4536
65 L A 0.7657
66 R A -0.7001
67 P A -1.1740
68 P A -1.2053
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 -1.3687 1.6935 View CSV PDB
4.5 -1.4229 1.575 View CSV PDB
5.0 -1.4874 1.436 View CSV PDB
5.5 -1.5427 1.3526 View CSV PDB
6.0 -1.5632 1.4715 View CSV PDB
6.5 -1.5356 1.6609 View CSV PDB
7.0 -1.4698 1.8829 View CSV PDB
7.5 -1.3831 2.1026 View CSV PDB
8.0 -1.2858 2.3133 View CSV PDB
8.5 -1.1814 2.5185 View CSV PDB
9.0 -1.0713 2.7198 View CSV PDB