Project name: 65557a17b8ead64

Status: done

Started: 2025-12-26 14:03:41
Chain sequence(s) A: HMAIGSTISGVIEAISGDQWVIGGRVITVNASTRFTGADPEIGEVAVAVLVSRLDGTFIARSVTVSRRR
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                                          (00:01:19)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/65557a17b8ead64/tmp/folded.pdb                (00:01:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:46)
Show buried residues
Minimal score value
-3.8981
Maximal score value
2.2822
Average score
-0.5656
Total score value
-39.0237
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 -0.1894
2 M A 1.2020
3 A A 1.2655
4 I A 2.2822
5 G A 1.0867
6 S A 0.6470
7 T A 0.7091
8 I A 0.2516
9 S A 0.3357
10 G A -0.0134
11 V A 0.0346
12 I A 0.0000
13 E A -1.0455
14 A A -0.1950
15 I A -0.0833
16 S A -0.7616
17 G A -1.5394
18 D A -2.4426
19 Q A -1.2480
20 W A 0.0000
21 V A 0.3347
22 I A 0.0000
23 G A -0.4978
24 G A -0.6696
25 R A -0.1190
26 V A 1.2746
27 I A 0.0000
28 T A -0.6829
29 V A 0.0000
30 N A -1.6909
31 A A -0.9117
32 S A -1.1066
33 T A 0.0000
34 R A -1.9693
35 F A -0.6615
36 T A -0.4937
37 G A -1.0659
38 A A -2.0006
39 D A -2.6231
40 P A -1.6618
41 E A -2.0198
42 I A 0.0548
43 G A -0.7629
44 E A -1.7927
45 V A -0.4025
46 A A 0.0000
47 V A 1.1028
48 A A 0.0000
49 V A 0.5345
50 L A 0.0000
51 V A 0.0171
52 S A -0.6036
53 R A -1.2332
54 L A -0.1281
55 D A -1.7063
56 G A -1.1784
57 T A -0.4331
58 F A 0.0328
59 I A -0.3747
60 A A 0.0000
61 R A -1.9447
62 S A -1.1020
63 V A 0.0000
64 T A -0.0334
65 V A 0.0000
66 S A -2.0345
67 R A -3.8981
68 R A -3.5487
69 R A -3.3201
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 -0.7374 3.1965 View CSV PDB
4.5 -0.8144 3.1995 View CSV PDB
5.0 -0.9044 3.2078 View CSV PDB
5.5 -0.9972 3.2273 View CSV PDB
6.0 -1.0844 3.2598 View CSV PDB
6.5 -1.1604 3.2947 View CSV PDB
7.0 -1.2231 3.3184 View CSV PDB
7.5 -1.2742 3.3294 View CSV PDB
8.0 -1.3152 3.3335 View CSV PDB
8.5 -1.3463 3.3349 View CSV PDB
9.0 -1.3664 3.3353 View CSV PDB