Project name: 8d9bae580507b65

Status: done

Started: 2025-12-26 14:00:46
Chain sequence(s) A: HMDISNEAWQIALQRYEIIKPLIEYSTTELVENRANEYDVNRSTLWKWLKDYRENNSLMALIPKK
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 partially or entirely disordered. Average 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                                          (00:03:46)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8d9bae580507b65/tmp/folded.pdb                (00:03:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:29)
Show buried residues
Minimal score value
-3.6586
Maximal score value
0.9996
Average score
-1.432
Total score value
-93.0809
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 -0.9231
2 M A -0.1822
3 D A -1.5337
4 I A -0.6789
5 S A -1.4801
6 N A -2.4339
7 E A -2.4688
8 A A -1.4074
9 W A -0.7124
10 Q A -1.7067
11 I A -0.5834
12 A A 0.0000
13 L A -0.4148
14 Q A -1.3443
15 R A -0.9003
16 Y A -1.1595
17 E A -2.4016
18 I A 0.0000
19 I A 0.0000
20 K A -2.1110
21 P A -1.1541
22 L A 0.0000
23 I A -1.1634
24 E A -1.4039
25 Y A 0.4133
26 S A 0.1138
27 T A -0.2231
28 T A -1.3050
29 E A -2.1501
30 L A -0.7334
31 V A 0.0000
32 E A -3.0572
33 N A -3.2104
34 R A -2.6907
35 A A 0.0000
36 N A -3.6586
37 E A -3.0376
38 Y A -1.6248
39 D A -2.9187
40 V A -2.2119
41 N A -2.7768
42 R A -3.2859
43 S A -1.7455
44 T A -1.6538
45 L A 0.0000
46 W A -1.5761
47 K A -2.5166
48 W A 0.0000
49 L A 0.0000
50 K A -3.2455
51 D A -2.5959
52 Y A -2.3163
53 R A -3.3426
54 E A -3.6422
55 N A -3.0512
56 N A -2.5968
57 S A -0.9284
58 L A 0.5830
59 M A 0.9996
60 A A -0.8127
61 L A 0.0000
62 I A -0.0382
63 P A -1.0828
64 K A -2.4885
65 K A -2.5098
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.1607 1.7444 View CSV PDB
4.5 -1.2749 1.7366 View CSV PDB
5.0 -1.4273 1.7276 View CSV PDB
5.5 -1.5874 1.7182 View CSV PDB
6.0 -1.7196 1.7086 View CSV PDB
6.5 -1.7966 1.699 View CSV PDB
7.0 -1.8142 1.6894 View CSV PDB
7.5 -1.7895 1.6799 View CSV PDB
8.0 -1.7427 1.6708 View CSV PDB
8.5 -1.6856 1.6628 View CSV PDB
9.0 -1.6216 1.6568 View CSV PDB