Project name: 6045e4319dd4d0b

Status: done

Started: 2025-12-26 11:57:26
Chain sequence(s) A: HMIAAQAYEFAIREKAGEVKFSSNAAKKQFIADAIAKQFKQDENGKMQGYDEFLTQYKADDPGSFVV
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:04)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6045e4319dd4d0b/tmp/folded.pdb                (00:04:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:04)
Show buried residues
Minimal score value
-3.9709
Maximal score value
2.0634
Average score
-1.5107
Total score value
-101.2163
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 0.0253
2 M A 1.3317
3 I A 1.8463
4 A A 0.8410
5 A A 0.2796
6 Q A 0.0286
7 A A 0.3943
8 Y A 0.0000
9 E A -0.8855
10 F A -0.0757
11 A A -1.2000
12 I A 0.0000
13 R A -2.9753
14 E A -3.0457
15 K A -2.4628
16 A A 0.0000
17 G A -2.9161
18 E A -3.0283
19 V A -1.7375
20 K A -1.6017
21 F A -1.0811
22 S A -0.2765
23 S A -1.2598
24 N A -2.3457
25 A A -1.7088
26 A A -2.0200
27 K A -2.8007
28 K A -3.1381
29 Q A -2.3951
30 F A 0.0000
31 I A -1.5966
32 A A -1.3724
33 D A -1.2625
34 A A 0.0000
35 I A -0.8404
36 A A -1.1014
37 K A -2.3814
38 Q A -2.6281
39 F A 0.0000
40 K A -3.4959
41 Q A -3.7769
42 D A -3.9709
43 E A -3.4944
44 N A -3.2574
45 G A -3.1686
46 K A -3.7211
47 M A 0.0000
48 Q A -3.3317
49 G A -2.6878
50 Y A 0.0000
51 D A -2.9812
52 E A -3.1508
53 F A -2.1287
54 L A -1.7085
55 T A -2.1227
56 Q A -2.7205
57 Y A -2.2424
58 K A -2.4541
59 A A -2.0709
60 D A -2.9395
61 D A -2.6064
62 P A -1.3959
63 G A -0.8373
64 S A -1.1913
65 F A 0.0000
66 V A 1.5656
67 V A 2.0634
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 -1.0039 3.0676 View CSV PDB
4.5 -1.0991 3.0909 View CSV PDB
5.0 -1.2192 3.1377 View CSV PDB
5.5 -1.3426 3.1976 View CSV PDB
6.0 -1.4408 3.2413 View CSV PDB
6.5 -1.4896 3.2569 View CSV PDB
7.0 -1.4833 3.2567 View CSV PDB
7.5 -1.4339 3.2539 View CSV PDB
8.0 -1.3573 3.2523 View CSV PDB
8.5 -1.2623 3.2517 View CSV PDB
9.0 -1.1506 3.2515 View CSV PDB