Project name: 1d771cc253f2eaf

Status: done

Started: 2025-12-26 07:13:39
Chain sequence(s) A: HMQGDLAALSAQELRVLSLVAAGKTNKEISEALGLSDNTVKHYLGNVFEKLQVKRRSQAAAFFTQNTA
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                                          (00:01:45)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1d771cc253f2eaf/tmp/folded.pdb                (00:01:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:42)
Show buried residues
Minimal score value
-3.4345
Maximal score value
0.0
Average score
-1.2332
Total score value
-83.8593
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 -0.8497
2 M A -0.1782
3 Q A -1.2655
4 G A -1.8192
5 D A -2.0966
6 L A -0.8958
7 A A -0.4848
8 A A -0.5715
9 L A 0.0000
10 S A -0.3513
11 A A -0.4417
12 Q A -0.7049
13 E A 0.0000
14 L A -0.3683
15 R A -1.5343
16 V A 0.0000
17 L A 0.0000
18 S A -0.5270
19 L A -0.5002
20 V A 0.0000
21 A A -0.2743
22 A A -0.2449
23 G A -0.8888
24 K A -1.3548
25 T A -1.6405
26 N A -2.3583
27 K A -3.1758
28 E A -2.5949
29 I A 0.0000
30 S A 0.0000
31 E A -2.6131
32 A A -1.2345
33 L A -0.8158
34 G A -0.8534
35 L A -0.8401
36 S A -1.5717
37 D A -2.4931
38 N A -2.4499
39 T A -1.5178
40 V A 0.0000
41 K A -2.8601
42 H A -2.2678
43 Y A -1.5894
44 L A 0.0000
45 G A -2.0938
46 N A -2.3458
47 V A 0.0000
48 F A -2.6389
49 E A -3.1303
50 K A -2.5949
51 L A 0.0000
52 Q A -3.1891
53 V A 0.0000
54 K A -3.4345
55 R A -3.3658
56 R A -2.1347
57 S A -1.7133
58 Q A -2.1508
59 A A 0.0000
60 A A -0.7781
61 A A -0.8694
62 F A -0.9339
63 F A -0.6026
64 T A -0.8435
65 Q A -1.5752
66 N A -1.7707
67 T A -0.8271
68 A A -0.6389
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 -1.2759 0.9492 View CSV PDB
4.5 -1.3225 0.8166 View CSV PDB
5.0 -1.3778 0.6744 View CSV PDB
5.5 -1.4271 0.5303 View CSV PDB
6.0 -1.4557 0.5409 View CSV PDB
6.5 -1.4556 0.5687 View CSV PDB
7.0 -1.4287 0.6096 View CSV PDB
7.5 -1.3825 0.658 View CSV PDB
8.0 -1.3248 0.7094 View CSV PDB
8.5 -1.2592 0.7619 View CSV PDB
9.0 -1.186 0.8143 View CSV PDB