Project name: e1b8fc80b72a402

Status: done

Started: 2025-12-26 07:16:59
Chain sequence(s) A: HMYNTEDSAKQALTEVGLTLGTVTKEHSDTVPQGQVIRQSVSNGTEIEKGKSVDLVLSDGPKV
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                                          (00:01:04)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e1b8fc80b72a402/tmp/folded.pdb                (00:01:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:08)
Show buried residues
Minimal score value
-3.6822
Maximal score value
1.0277
Average score
-1.3819
Total score value
-87.0602
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 -0.1639
2 M A 1.0277
3 Y A 0.8977
4 N A -0.4189
5 T A -1.1450
6 E A -1.8104
7 D A -2.6643
8 S A -1.3367
9 A A -1.7256
10 K A -2.2445
11 Q A -2.2622
12 A A -1.3029
13 L A 0.0000
14 T A -1.2011
15 E A -1.4532
16 V A -0.2393
17 G A -1.2502
18 L A 0.0000
19 T A -1.0951
20 L A -0.5509
21 G A -0.6352
22 T A -0.1754
23 V A -0.0881
24 T A -1.3204
25 K A -3.1270
26 E A -3.6822
27 H A -3.3627
28 S A -2.7772
29 D A -2.5644
30 T A -1.0867
31 V A -1.1903
32 P A -1.5138
33 Q A -2.5592
34 G A -1.7811
35 Q A -1.4696
36 V A 0.0000
37 I A -1.4054
38 R A -2.2560
39 Q A -1.5043
40 S A -1.1453
41 V A -1.0423
42 S A -1.4693
43 N A -1.8526
44 G A -1.3699
45 T A -1.6487
46 E A -2.3967
47 I A -2.1083
48 E A -3.2295
49 K A -3.1083
50 G A -2.1932
51 K A -2.5282
52 S A -1.5278
53 V A 0.0000
54 D A -1.1165
55 L A 0.0000
56 V A -1.7567
57 L A 0.0000
58 S A 0.0000
59 D A -3.2948
60 G A 0.0000
61 P A -2.3343
62 K A -2.0298
63 V A 0.5298
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 -1.1098 1.4449 View CSV PDB
4.5 -1.2269 1.3442 View CSV PDB
5.0 -1.3702 1.2351 View CSV PDB
5.5 -1.5141 1.1302 View CSV PDB
6.0 -1.631 1.0354 View CSV PDB
6.5 -1.7032 0.9441 View CSV PDB
7.0 -1.7314 0.9546 View CSV PDB
7.5 -1.7285 0.9784 View CSV PDB
8.0 -1.706 0.9859 View CSV PDB
8.5 -1.6674 0.986 View CSV PDB
9.0 -1.61 0.9788 View CSV PDB