Project name: 9fcb07e7dd86186

Status: done

Started: 2025-12-26 05:00:46
Chain sequence(s) A: HMEMSVEQAIDFLRSYIERTKKTQTAVAGELGISSGALSSFLAGNYKTPHTIVPKVKNLAEVSEKKKI
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:47)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9fcb07e7dd86186/tmp/folded.pdb                (00:01:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:46)
Show buried residues
Minimal score value
-3.8201
Maximal score value
0.0
Average score
-1.4854
Total score value
-101.0073
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 -0.9914
2 M A -0.3583
3 E A -1.7512
4 M A 0.0000
5 S A -1.5319
6 V A -1.4080
7 E A -2.5979
8 Q A -2.8423
9 A A 0.0000
10 I A -1.9221
11 D A -2.9610
12 F A -1.7922
13 L A 0.0000
14 R A -3.0350
15 S A -2.4818
16 Y A 0.0000
17 I A -2.6657
18 E A -3.8201
19 R A -3.5309
20 T A -2.4232
21 K A -3.2256
22 K A -2.2469
23 T A -1.4251
24 Q A -1.9411
25 T A -1.0714
26 A A -1.3155
27 V A 0.0000
28 A A 0.0000
29 G A -1.6301
30 E A -2.2855
31 L A 0.0000
32 G A -1.2237
33 I A -0.6271
34 S A -0.5693
35 S A -0.7649
36 G A -0.5985
37 A A -0.5299
38 L A 0.0000
39 S A -0.6771
40 S A -0.8920
41 F A 0.0000
42 L A -1.0127
43 A A -0.4701
44 G A -1.3644
45 N A -1.7935
46 Y A -1.4746
47 K A -2.1237
48 T A -1.2827
49 P A -1.2345
50 H A -1.2834
51 T A -0.8639
52 I A 0.0000
53 V A 0.0000
54 P A -1.3712
55 K A -1.6979
56 V A 0.0000
57 K A -1.7890
58 N A -2.0155
59 L A -1.6860
60 A A -1.9757
61 E A -3.0285
62 V A -1.9025
63 S A -2.4520
64 E A -3.6830
65 K A -3.5577
66 K A -3.2398
67 K A -2.5655
68 I A -0.0028
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 -1.7245 0.2873 View CSV PDB
4.5 -1.817 0.2873 View CSV PDB
5.0 -1.9376 0.2873 View CSV PDB
5.5 -2.0565 0.2873 View CSV PDB
6.0 -2.1372 0.2873 View CSV PDB
6.5 -2.152 0.2873 View CSV PDB
7.0 -2.1005 0.2873 View CSV PDB
7.5 -2.0056 0.2873 View CSV PDB
8.0 -1.8896 0.6714 View CSV PDB
8.5 -1.764 1.1813 View CSV PDB
9.0 -1.6319 1.6911 View CSV PDB