Project name: 57de1bd9d71f09

Status: done

Started: 2025-12-26 12:01:41
Chain sequence(s) A: HMHAPLEPLTAREKLMVELLLAGLRNREIAGRLSMSEATVKWHLYNLYSKLGVNNRTAAIHRARSLGLAA
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 globular. Max 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                                          (00:02:38)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/57de1bd9d71f09/tmp/folded.pdb                 (00:02:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:22)
Show buried residues
Minimal score value
-3.7109
Maximal score value
0.6074
Average score
-0.9464
Total score value
-66.2475
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 -0.7833
2 M A -0.0365
3 H A -0.5868
4 A A -0.4019
5 P A -0.2517
6 L A 0.2327
7 E A -1.3596
8 P A -1.0424
9 L A 0.0000
10 T A -1.2808
11 A A -1.3436
12 R A -2.2165
13 E A 0.0000
14 K A -2.4354
15 L A -1.5379
16 M A 0.0000
17 V A 0.0000
18 E A -1.8994
19 L A 0.0000
20 L A 0.0000
21 L A -0.8201
22 A A -0.6644
23 G A -1.0953
24 L A -1.9068
25 R A -3.0901
26 N A -3.1493
27 R A -3.7109
28 E A -3.1353
29 I A 0.0000
30 A A 0.0000
31 G A -2.4721
32 R A -2.4423
33 L A -1.2638
34 S A -0.9099
35 M A -0.8793
36 S A -1.1057
37 E A -2.2581
38 A A -0.8421
39 T A -0.1800
40 V A 0.0000
41 K A -0.8377
42 W A 0.6074
43 H A -0.3932
44 L A 0.0000
45 Y A 0.3738
46 N A -0.7331
47 L A 0.0000
48 Y A 0.0000
49 S A -0.8346
50 K A -0.6694
51 L A 0.0000
52 G A -0.8318
53 V A -0.8973
54 N A -1.5006
55 N A -1.3287
56 R A -1.2081
57 T A -0.8111
58 A A -1.1775
59 A A 0.0000
60 I A -1.1377
61 H A -1.7044
62 R A -1.4653
63 A A 0.0000
64 R A -2.2789
65 S A -1.4786
66 L A 0.0000
67 G A -0.8334
68 L A -0.9085
69 A A -0.9401
70 A A -0.3901
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.2826 2.4126 View CSV PDB
4.5 -1.3152 2.4061 View CSV PDB
5.0 -1.3545 2.4086 View CSV PDB
5.5 -1.386 2.428 View CSV PDB
6.0 -1.3991 2.4703 View CSV PDB
6.5 -1.3913 2.5437 View CSV PDB
7.0 -1.3669 2.647 View CSV PDB
7.5 -1.333 2.7684 View CSV PDB
8.0 -1.2952 2.8976 View CSV PDB
8.5 -1.2563 3.029 View CSV PDB
9.0 -1.2175 3.1595 View CSV PDB