Project name: 61d969a33f6aa51

Status: done

Started: 2025-12-26 11:59:14
Chain sequence(s) A: HMEEETYEEIQKVKYAILDGNAYDIETKTLMGPVASNPSDTDTSKWKKSARKIHKKNIDQIMSE
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:28)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/61d969a33f6aa51/tmp/folded.pdb                (00:01:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:50)
Show buried residues
Minimal score value
-3.9745
Maximal score value
0.6761
Average score
-1.6196
Total score value
-103.6562
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 -1.3078
2 M A -1.0721
3 E A -3.1286
4 E A -3.3099
5 E A -2.7113
6 T A -1.3175
7 Y A -0.2816
8 E A -2.0639
9 E A -3.4406
10 I A 0.0000
11 Q A -3.1939
12 K A -3.0115
13 V A 0.0000
14 K A -2.3662
15 Y A 0.0000
16 A A 0.0000
17 I A -0.8155
18 L A -1.4856
19 D A -2.5528
20 G A -1.3228
21 N A -0.6541
22 A A 0.0000
23 Y A 0.0084
24 D A 0.0000
25 I A 0.0744
26 E A -1.7640
27 T A -1.1192
28 K A -1.4628
29 T A -0.2569
30 L A 0.6761
31 M A 0.0000
32 G A -0.7662
33 P A -0.8116
34 V A -1.0985
35 A A -1.3392
36 S A -1.2342
37 N A -2.2596
38 P A -2.1305
39 S A -2.5268
40 D A -2.7029
41 T A 0.0000
42 D A -2.1770
43 T A 0.0000
44 S A -2.0873
45 K A -2.9079
46 W A 0.0000
47 K A -3.3561
48 K A -3.5716
49 S A -2.1479
50 A A 0.0000
51 R A -3.8503
52 K A -3.7765
53 I A -2.4333
54 H A 0.0000
55 K A -3.9745
56 K A -3.7798
57 N A -3.0996
58 I A -2.5628
59 D A -3.0969
60 Q A -2.6605
61 I A -1.4664
62 M A -0.6968
63 S A -1.2979
64 E A -1.9639
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 -1.7498 1.5248 View CSV PDB
4.5 -1.8886 1.4558 View CSV PDB
5.0 -2.0562 1.3763 View CSV PDB
5.5 -2.2139 1.2968 View CSV PDB
6.0 -2.3205 1.2286 View CSV PDB
6.5 -2.3486 1.1796 View CSV PDB
7.0 -2.2992 1.1577 View CSV PDB
7.5 -2.1963 1.3364 View CSV PDB
8.0 -2.0626 1.5172 View CSV PDB
8.5 -1.9086 1.6971 View CSV PDB
9.0 -1.7378 1.8721 View CSV PDB