Project name: ee62fda7e487cd4

Status: done

Started: 2025-12-26 13:57:29
Chain sequence(s) A: HMGSRPYGGMPPKGMTSEQYRELEYNVGNANEMPNSVFNKRIDRETQKIADKYKTTIYAPQKTFKPHT
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                                          (00:03:24)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ee62fda7e487cd4/tmp/folded.pdb                (00:03:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:03)
Show buried residues
Minimal score value
-3.4195
Maximal score value
0.4518
Average score
-1.2791
Total score value
-86.9805
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 -0.8040
2 M A 0.0766
3 G A -1.2528
4 S A -1.4889
5 R A -1.4044
6 P A 0.0000
7 Y A -0.4909
8 G A -0.5912
9 G A -0.4708
10 M A 0.4518
11 P A -0.5295
12 P A 0.0000
13 K A -1.4255
14 G A -0.9157
15 M A 0.0000
16 T A -1.4273
17 S A -1.5447
18 E A -2.7023
19 Q A 0.0000
20 Y A 0.0000
21 R A -2.5175
22 E A -1.4959
23 L A 0.0000
24 E A -1.0649
25 Y A 0.1692
26 N A -0.7491
27 V A 0.0000
28 G A -1.2139
29 N A -2.0880
30 A A -2.3849
31 N A -2.7781
32 E A -2.7552
33 M A -1.5703
34 P A -1.2154
35 N A -2.1550
36 S A -1.2040
37 V A -0.6958
38 F A 0.0000
39 N A -2.8204
40 K A -3.0305
41 R A -2.8133
42 I A 0.0000
43 D A -2.8404
44 R A -3.4195
45 E A 0.0000
46 T A 0.0000
47 Q A -2.5096
48 K A -3.1477
49 I A 0.0000
50 A A 0.0000
51 D A -2.8656
52 K A -2.6255
53 Y A -1.2186
54 K A -2.6151
55 T A -1.4361
56 T A -1.2405
57 I A 0.0000
58 Y A -0.4346
59 A A -0.8426
60 P A -1.1157
61 Q A -1.7876
62 K A -1.8929
63 T A -1.2277
64 F A 0.0000
65 K A -2.5613
66 P A -2.5766
67 H A -2.2827
68 T A -1.4376
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 -1.7974 1.1151 View CSV PDB
4.5 -1.8289 1.072 View CSV PDB
5.0 -1.8635 1.0018 View CSV PDB
5.5 -1.8824 0.9149 View CSV PDB
6.0 -1.862 0.8254 View CSV PDB
6.5 -1.7879 0.7971 View CSV PDB
7.0 -1.6696 0.8486 View CSV PDB
7.5 -1.5295 0.9496 View CSV PDB
8.0 -1.3827 1.1099 View CSV PDB
8.5 -1.234 1.273 View CSV PDB
9.0 -1.0845 1.4359 View CSV PDB