Project name: 8421df942e89da5

Status: done

Started: 2025-12-26 14:10:49
Chain sequence(s) A: HMGYLPFNPNSDNEKQLLKAGVPPYVVNSLINYRTKGGDFQRKSDFKKLYVVDEELYEELKPYILLPEE
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.         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8421df942e89da5/tmp/folded.pdb                (00:03:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:42)
Show buried residues
Minimal score value
-4.4373
Maximal score value
0.8212
Average score
-1.2996
Total score value
-89.6704
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 -0.5754
2 M A 0.2569
3 G A -0.2076
4 Y A -0.0964
5 L A 0.2504
6 P A 0.0537
7 F A 0.0000
8 N A -0.3068
9 P A 0.0000
10 N A -1.2981
11 S A -1.3043
12 D A -1.7093
13 N A -2.6932
14 E A -3.3137
15 K A -3.2498
16 Q A -2.7181
17 L A 0.0000
18 L A -1.3442
19 K A -2.1584
20 A A 0.0000
21 G A -0.3348
22 V A 0.0000
23 P A 0.0649
24 P A -0.0118
25 Y A 0.8212
26 V A 0.0000
27 V A 0.0000
28 N A -1.2607
29 S A -0.4792
30 L A 0.0000
31 I A -1.5321
32 N A -1.7624
33 Y A -1.8967
34 R A -1.8979
35 T A -1.6622
36 K A -2.4760
37 G A -1.9647
38 G A -2.2128
39 D A -2.7415
40 F A 0.0000
41 Q A -2.5709
42 R A -2.4875
43 K A -1.9250
44 S A -2.2981
45 D A -2.4425
46 F A 0.0000
47 K A -2.3945
48 K A -2.2636
49 L A 0.0000
50 Y A 0.4517
51 V A 0.3473
52 V A 0.0000
53 D A -3.4561
54 E A -4.4373
55 E A -4.2909
56 L A -3.2280
57 Y A 0.0000
58 E A -4.2104
59 E A -3.5374
60 L A 0.0000
61 K A -2.0740
62 P A -1.0315
63 Y A -0.0663
64 I A 0.0000
65 L A 0.8028
66 L A -0.7180
67 P A -1.7703
68 E A -3.1422
69 E A -3.1667
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 -0.8392 2.4703 View CSV PDB
4.5 -0.9613 2.4346 View CSV PDB
5.0 -1.1161 2.4136 View CSV PDB
5.5 -1.2728 2.4299 View CSV PDB
6.0 -1.3974 2.463 View CSV PDB
6.5 -1.4635 2.5147 View CSV PDB
7.0 -1.4658 2.5796 View CSV PDB
7.5 -1.4228 2.6505 View CSV PDB
8.0 -1.3557 2.7236 View CSV PDB
8.5 -1.2741 2.7969 View CSV PDB
9.0 -1.181 2.8689 View CSV PDB