Project name: 348a9d457600f70

Status: done

Started: 2025-12-26 04:58:48
Chain sequence(s) A: HMQRAIAEDEKLAKRRSILDAALALYLENSRELPSVSRIAEASGLAKGTVYLYFRTKEEIFLALLDE
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average 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                                          (00:02:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/348a9d457600f70/tmp/folded.pdb                (00:02:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:21)
Show buried residues
Minimal score value
-3.5509
Maximal score value
1.3831
Average score
-1.129
Total score value
-75.6456
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 -1.2617
2 M A -0.3258
3 Q A -1.7007
4 R A -2.7928
5 A A -1.8500
6 I A -1.3745
7 A A -2.1520
8 E A -3.0611
9 D A -3.2396
10 E A -3.5509
11 K A -2.7839
12 L A -1.7880
13 A A -2.2712
14 K A -2.4851
15 R A -2.2098
16 R A -2.9034
17 S A -1.9118
18 I A 0.0000
19 L A 0.0000
20 D A -2.0438
21 A A 0.0000
22 A A 0.0000
23 L A 0.5185
24 A A 0.0447
25 L A -0.4651
26 Y A -0.2249
27 L A 0.4007
28 E A -1.4808
29 N A -2.1091
30 S A -1.7126
31 R A -2.9823
32 E A -2.5625
33 L A -1.1086
34 P A -1.2895
35 S A -1.3774
36 V A 0.0000
37 S A -1.8265
38 R A -2.7381
39 I A 0.0000
40 A A 0.0000
41 E A -2.7524
42 A A -1.6484
43 S A -1.8238
44 G A -1.3443
45 L A -0.8809
46 A A -0.8108
47 K A -1.3596
48 G A -0.2142
49 T A 0.1944
50 V A 0.0000
51 Y A 0.6113
52 L A 1.3831
53 Y A 0.4101
54 F A 0.0000
55 R A -1.6618
56 T A -1.5017
57 K A -1.3684
58 E A -1.9032
59 E A -1.0185
60 I A 0.0000
61 F A 0.5389
62 L A 0.9041
63 A A -0.0701
64 L A -0.1432
65 L A 0.7848
66 D A -1.4300
67 E A -1.9214
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 -1.0083 2.6969 View CSV PDB
4.5 -1.1474 2.5096 View CSV PDB
5.0 -1.3318 2.2274 View CSV PDB
5.5 -1.5318 1.8921 View CSV PDB
6.0 -1.7171 1.5469 View CSV PDB
6.5 -1.8626 1.2526 View CSV PDB
7.0 -1.9568 1.2848 View CSV PDB
7.5 -2.0087 1.3192 View CSV PDB
8.0 -2.0361 1.3544 View CSV PDB
8.5 -2.0497 1.3895 View CSV PDB
9.0 -2.0505 1.4235 View CSV PDB