Project name: cdb5ef293ca3d34

Status: done

Started: 2025-12-26 07:23:16
Chain sequence(s) A: HMNENLSKLNNLYLNGILDKNAYFSSLKNLGINTENDIFQNLFDLFSDKTLNQENYEKSLSNLIDLSN
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                                          (00:02:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/cdb5ef293ca3d34/tmp/folded.pdb                (00:02:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:12)
Show buried residues
Minimal score value
-3.782
Maximal score value
1.2758
Average score
-1.4444
Total score value
-98.218
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 -2.1694
2 M A -1.7598
3 N A -3.2639
4 E A -3.7820
5 N A -3.3518
6 L A 0.0000
7 S A -2.7961
8 K A -2.8055
9 L A 0.0000
10 N A 0.0000
11 N A -0.8529
12 L A 0.0317
13 Y A -0.1102
14 L A 0.0772
15 N A -0.5153
16 G A -0.2142
17 I A 1.2758
18 L A -0.1963
19 D A -2.2208
20 K A -2.4562
21 N A -2.3940
22 A A -1.3518
23 Y A 0.0000
24 F A -1.6926
25 S A -1.4023
26 S A -1.2763
27 L A 0.0000
28 K A -2.4029
29 N A -2.0167
30 L A -1.2066
31 G A -1.5919
32 I A 0.0000
33 N A -2.3224
34 T A 0.0000
35 E A -2.7661
36 N A -2.1578
37 D A -2.1203
38 I A -0.1280
39 F A 0.0000
40 Q A -2.1725
41 N A -1.8825
42 L A 0.0000
43 F A 0.0000
44 D A -2.6430
45 L A -1.8379
46 F A 0.0000
47 S A -2.2862
48 D A -3.0489
49 K A -2.9880
50 T A -1.7460
51 L A -1.8436
52 N A -2.5406
53 Q A -2.3526
54 E A -3.0994
55 N A -2.5485
56 Y A 0.0000
57 E A -2.6916
58 K A -3.0707
59 S A -1.7660
60 L A 0.0000
61 S A -1.7069
62 N A -1.8604
63 L A -0.7753
64 I A -1.1434
65 D A -1.7851
66 L A -0.1232
67 S A -0.9657
68 N A -1.4006
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 -1.0504 2.8821 View CSV PDB
4.5 -1.1739 2.7952 View CSV PDB
5.0 -1.3182 2.7007 View CSV PDB
5.5 -1.4593 2.6067 View CSV PDB
6.0 -1.5751 2.5198 View CSV PDB
6.5 -1.6497 2.444 View CSV PDB
7.0 -1.6837 2.3779 View CSV PDB
7.5 -1.6903 2.3185 View CSV PDB
8.0 -1.68 2.2666 View CSV PDB
8.5 -1.6532 2.2295 View CSV PDB
9.0 -1.6034 2.2174 View CSV PDB