Project name: bc4156f80c6f58d

Status: done

Started: 2025-12-26 14:03:54
Chain sequence(s) A: HMNYELLYELKNLYNVLNSKNQGELYRQPLNVVLQTINLETDQDRMSKILNELAIYDWVPEVKLFVHNLT
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.         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:31)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bc4156f80c6f58d/tmp/folded.pdb                (00:03:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:17)
Show buried residues
Minimal score value
-3.2057
Maximal score value
1.2616
Average score
-0.9206
Total score value
-64.4447
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 -0.8243
2 M A -0.0936
3 N A -0.7858
4 Y A 0.1571
5 E A -1.3538
6 L A -0.7041
7 L A -0.5258
8 Y A -0.4470
9 E A -1.9177
10 L A 0.0000
11 K A -1.6868
12 N A -2.1518
13 L A 0.0000
14 Y A -1.3230
15 N A -2.1515
16 V A -0.9186
17 L A 0.0000
18 N A -2.3893
19 S A -1.5689
20 K A -2.1930
21 N A -2.4569
22 Q A -2.4537
23 G A -1.8996
24 E A -2.7437
25 L A -0.6488
26 Y A -1.8335
27 R A -3.2057
28 Q A -2.3504
29 P A 0.0000
30 L A 0.0000
31 N A -2.0079
32 V A 0.0000
33 V A 0.0000
34 L A -0.6139
35 Q A -1.3954
36 T A 0.0000
37 I A -1.0233
38 N A -1.7239
39 L A -1.6957
40 E A -2.4045
41 T A -2.0337
42 D A -1.7597
43 Q A -2.1594
44 D A -2.3679
45 R A 0.0000
46 M A -0.6210
47 S A -1.0491
48 K A -1.1725
49 I A 0.0000
50 L A 0.6865
51 N A -0.7919
52 E A -0.6304
53 L A 0.0000
54 A A 0.1388
55 I A 1.2616
56 Y A 0.0000
57 D A -0.7209
58 W A 0.3015
59 V A 0.0000
60 P A -0.3517
61 E A -0.1183
62 V A 0.0000
63 K A -0.7873
64 L A 0.2684
65 F A -0.3702
66 V A -0.2666
67 H A -1.1990
68 N A -1.1203
69 L A 0.0663
70 T A -0.3131
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 -0.5666 3.3958 View CSV PDB
4.5 -0.6535 3.2253 View CSV PDB
5.0 -0.7632 3.0447 View CSV PDB
5.5 -0.8739 2.8669 View CSV PDB
6.0 -0.9635 2.702 View CSV PDB
6.5 -1.0201 2.5551 View CSV PDB
7.0 -1.0445 2.4231 View CSV PDB
7.5 -1.0459 2.3028 View CSV PDB
8.0 -1.0339 2.1999 View CSV PDB
8.5 -1.0121 2.1311 View CSV PDB
9.0 -0.9803 2.1108 View CSV PDB