Project name: 8f0e2e52dc5afe7

Status: done

Started: 2025-12-26 07:14:16
Chain sequence(s) A: HMRPTNKTGLINYLSSDKFPGIGPKTAEKIIDKLGVDAIDRILDDPESLKGLGISAAKQKMLVTNLKTN
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.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:30)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8f0e2e52dc5afe7/tmp/folded.pdb                (00:02:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:35)
Show buried residues
Minimal score value
-3.5452
Maximal score value
0.0
Average score
-1.5109
Total score value
-104.2496
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 -0.9234
2 M A -0.4190
3 R A -1.7903
4 P A -1.3542
5 T A -1.1967
6 N A -1.9235
7 K A -2.1373
8 T A -1.2780
9 G A -1.1328
10 L A -0.8857
11 I A -1.7080
12 N A -1.8104
13 Y A -0.7020
14 L A 0.0000
15 S A -1.6301
16 S A -1.4968
17 D A -2.3558
18 K A -1.5545
19 F A 0.0000
20 P A -1.3071
21 G A -1.1160
22 I A 0.0000
23 G A -1.6195
24 P A -1.9723
25 K A -2.5931
26 T A -2.0347
27 A A 0.0000
28 E A -3.5452
29 K A -3.1539
30 I A 0.0000
31 I A 0.0000
32 D A -3.2056
33 K A -2.8160
34 L A -2.0323
35 G A -1.5706
36 V A -0.8615
37 D A -1.9783
38 A A 0.0000
39 I A -1.5591
40 D A -3.0240
41 R A -3.2087
42 I A 0.0000
43 L A -2.4184
44 D A -3.2078
45 D A -3.0805
46 P A -2.7989
47 E A -3.4241
48 S A -2.5373
49 L A 0.0000
50 K A -2.7319
51 G A -1.7306
52 L A 0.0000
53 G A -1.1195
54 I A 0.0000
55 S A -1.0483
56 A A -1.2563
57 A A -0.8514
58 K A -1.3162
59 Q A -1.7768
60 K A -2.0732
61 M A -1.2785
62 L A 0.0000
63 V A -1.5173
64 T A -1.2898
65 N A -1.3609
66 L A 0.0000
67 K A -2.0590
68 T A -1.5788
69 N A -1.8977
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 -1.1657 1.1194 View CSV PDB
4.5 -1.277 1.0034 View CSV PDB
5.0 -1.4038 0.8837 View CSV PDB
5.5 -1.5228 0.7716 View CSV PDB
6.0 -1.6078 0.6745 View CSV PDB
6.5 -1.6441 0.5944 View CSV PDB
7.0 -1.6393 0.5278 View CSV PDB
7.5 -1.61 0.4707 View CSV PDB
8.0 -1.5656 0.4257 View CSV PDB
8.5 -1.5041 0.4037 View CSV PDB
9.0 -1.4191 0.6323 View CSV PDB