Project name: e508cb7d3f34b33

Status: done

Started: 2025-12-26 14:09:15
Chain sequence(s) A: HMGDDPAFASAKVTISLAQQQKYLAEKVAEEIAFAIERANEYADDQERKDNQVNYGALYQTAIMQGWG
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                                          (00:02:18)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e508cb7d3f34b33/tmp/folded.pdb                (00:02:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:00)
Show buried residues
Minimal score value
-5.2634
Maximal score value
0.4614
Average score
-1.322
Total score value
-89.8963
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 -0.8150
2 M A 0.0513
3 G A -0.5698
4 D A -1.8321
5 D A -1.3194
6 P A -1.2080
7 A A 0.0000
8 F A 0.0000
9 A A -0.8500
10 S A -0.6529
11 A A -0.8830
12 K A -1.3279
13 V A -0.1947
14 T A -0.1444
15 I A 0.0000
16 S A -0.1112
17 L A 0.2842
18 A A -0.2927
19 Q A -1.0418
20 Q A 0.0000
21 Q A -2.1069
22 K A -2.5283
23 Y A 0.0000
24 L A -1.0881
25 A A -1.3187
26 E A -1.9155
27 K A -1.0670
28 V A 0.4614
29 A A -0.3836
30 E A -1.4341
31 E A -1.1280
32 I A 0.0000
33 A A -0.7810
34 F A -0.4914
35 A A 0.0000
36 I A 0.0000
37 E A -2.4835
38 R A -2.6774
39 A A 0.0000
40 N A -2.5196
41 E A -3.3360
42 Y A -2.0402
43 A A 0.0000
44 D A -4.0198
45 D A -4.4619
46 Q A -4.4848
47 E A -5.2634
48 R A -5.2481
49 K A -5.1438
50 D A -5.0093
51 N A -4.6862
52 Q A -3.3620
53 V A 0.0000
54 N A -1.5203
55 Y A -0.9107
56 G A -0.6689
57 A A -0.5563
58 L A -0.2981
59 Y A 0.0000
60 Q A -0.7616
61 T A -0.5345
62 A A 0.0000
63 I A 0.0000
64 M A -1.0015
65 Q A -1.3142
66 G A -0.9277
67 W A -0.8801
68 G A -1.0978
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 -0.7559 1.9687 View CSV PDB
4.5 -0.8749 1.7806 View CSV PDB
5.0 -1.0354 1.5008 View CSV PDB
5.5 -1.211 1.244 View CSV PDB
6.0 -1.3705 1.0172 View CSV PDB
6.5 -1.492 0.8031 View CSV PDB
7.0 -1.5688 0.6068 View CSV PDB
7.5 -1.6081 0.4256 View CSV PDB
8.0 -1.6234 0.3766 View CSV PDB
8.5 -1.6225 0.5047 View CSV PDB
9.0 -1.6045 0.6322 View CSV PDB