Project name: 96fce767df19205

Status: done

Started: 2025-12-26 12:07:15
Chain sequence(s) A: HMSPLYQQIKGLLLKSLQDGEWKPGELIPSETELATRYGVSQGTVRKAIDELAAENLVDRKQGRGTFVA
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                                          (00:04:10)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/96fce767df19205/tmp/folded.pdb                (00:04:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:53)
Show buried residues
Minimal score value
-3.5954
Maximal score value
0.5445
Average score
-1.373
Total score value
-94.7364
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 -0.5165
2 M A 0.5047
3 S A 0.1051
4 P A 0.2000
5 L A 0.5445
6 Y A -0.7896
7 Q A -0.8208
8 Q A -0.2351
9 I A 0.0000
10 K A -1.2075
11 G A -0.3334
12 L A 0.0339
13 L A 0.0000
14 L A -0.8100
15 K A -2.3992
16 S A 0.0000
17 L A -2.0204
18 Q A -2.9817
19 D A -3.5672
20 G A -3.0423
21 E A -3.0951
22 W A -2.1329
23 K A -2.8138
24 P A -1.4505
25 G A -1.3447
26 E A -1.6588
27 L A -0.1113
28 I A 0.0000
29 P A -0.6702
30 S A -1.2220
31 E A -1.9544
32 T A -1.7651
33 E A -2.4956
34 L A 0.0000
35 A A 0.0000
36 T A -1.5718
37 R A -1.8101
38 Y A -0.8014
39 G A -0.9567
40 V A -0.3076
41 S A -0.7872
42 Q A -2.0967
43 G A -1.7728
44 T A -1.5090
45 V A 0.0000
46 R A -3.2279
47 K A -3.3636
48 A A 0.0000
49 I A 0.0000
50 D A -3.5954
51 E A -2.8794
52 L A 0.0000
53 A A -2.3329
54 A A -1.9500
55 E A -2.7482
56 N A -2.4271
57 L A -0.7832
58 V A 0.0000
59 D A -2.3636
60 R A -2.9683
61 K A -3.2201
62 Q A -2.9656
63 G A -2.4096
64 R A -2.8988
65 G A -2.0655
66 T A 0.0000
67 F A -0.9810
68 V A -0.8567
69 A A -1.0363
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 -1.0747 0.9158 View CSV PDB
4.5 -1.1763 0.916 View CSV PDB
5.0 -1.2979 0.9169 View CSV PDB
5.5 -1.4152 0.9195 View CSV PDB
6.0 -1.5037 0.9267 View CSV PDB
6.5 -1.5454 0.9444 View CSV PDB
7.0 -1.5418 1.0016 View CSV PDB
7.5 -1.5109 1.0672 View CSV PDB
8.0 -1.469 1.149 View CSV PDB
8.5 -1.4208 1.3665 View CSV PDB
9.0 -1.3639 1.5836 View CSV PDB