Project name: 73fcdce8c89e3d5

Status: done

Started: 2025-12-26 12:06:18
Chain sequence(s) A: HMGEIFPPLHAKETIPELVAADIGREIGIRYEAGASIRDLAVETGYPIQRVRSLLELAGTPLRK
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                                          (00:01:49)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/73fcdce8c89e3d5/tmp/folded.pdb                (00:01:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:20)
Show buried residues
Minimal score value
-2.8185
Maximal score value
0.8486
Average score
-0.9946
Total score value
-63.6525
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 -0.8709
2 M A 0.0445
3 G A -0.5484
4 E A -1.2975
5 I A 0.8486
6 F A 0.0000
7 P A -0.3100
8 P A -0.7597
9 L A -0.9797
10 H A -1.8723
11 A A -1.6116
12 K A -2.7547
13 E A -2.7856
14 T A -1.5471
15 I A -0.5148
16 P A -0.5897
17 E A -0.9749
18 L A 0.6215
19 V A 0.0073
20 A A -0.5151
21 A A -1.2089
22 D A -2.1918
23 I A 0.0000
24 G A 0.0000
25 R A -2.5304
26 E A -1.7643
27 I A 0.0000
28 G A 0.0000
29 I A 0.3010
30 R A -0.8224
31 Y A 0.0000
32 E A -1.6320
33 A A -0.6827
34 G A -1.0760
35 A A -1.2225
36 S A -1.8371
37 I A -1.5280
38 R A -2.2538
39 D A -2.4442
40 L A 0.0000
41 A A -1.1481
42 V A -0.0496
43 E A -1.2298
44 T A 0.0000
45 G A -0.4956
46 Y A 0.0000
47 P A -0.6733
48 I A -0.9574
49 Q A -1.6654
50 R A -1.7199
51 V A 0.0000
52 R A -1.8024
53 S A -1.5157
54 L A 0.0000
55 L A 0.0000
56 E A -2.0586
57 L A -0.7437
58 A A -1.3991
59 G A -1.1103
60 T A -1.2587
61 P A -1.4483
62 L A -1.7435
63 R A -2.8185
64 K A -2.5114
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 -0.563 3.0348 View CSV PDB
4.5 -0.6772 2.8669 View CSV PDB
5.0 -0.8298 2.6347 View CSV PDB
5.5 -0.9962 2.3751 View CSV PDB
6.0 -1.1485 2.1287 View CSV PDB
6.5 -1.265 1.9362 View CSV PDB
7.0 -1.338 1.8206 View CSV PDB
7.5 -1.3768 1.7676 View CSV PDB
8.0 -1.3951 1.7476 View CSV PDB
8.5 -1.3999 1.7408 View CSV PDB
9.0 -1.3915 1.7386 View CSV PDB