Project name: 386fa6fdcd1d3c

Status: done

Started: 2025-12-26 12:05:51
Chain sequence(s) A: HMKIEKKLSKALAQLPHRQAMVFSMHHDQHLKLKEIAVILETSLGNVKSLHHLAQKKIKTILK
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 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                                          (00:04:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/386fa6fdcd1d3c/tmp/folded.pdb                 (00:04:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:05)
Show buried residues
Minimal score value
-3.1168
Maximal score value
1.6785
Average score
-1.2457
Total score value
-78.4798
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 -1.1350
2 M A -0.9330
3 K A -1.8665
4 I A -0.5884
5 E A -2.5284
6 K A -3.1168
7 K A -2.0922
8 L A -1.5631
9 S A -1.9174
10 K A -2.5013
11 A A 0.0000
12 L A -1.0637
13 A A -1.2346
14 Q A -1.6471
15 L A 0.0000
16 P A -1.1423
17 H A -1.6589
18 R A -1.6062
19 Q A -1.2164
20 A A -0.7446
21 M A -0.4935
22 V A 0.0000
23 F A 0.0000
24 S A -1.2219
25 M A -1.4779
26 H A -1.9771
27 H A -2.2154
28 D A -2.8437
29 Q A -2.8154
30 H A -2.5492
31 L A -2.2245
32 K A -2.7527
33 L A -1.6289
34 K A -1.8834
35 E A -1.0674
36 I A 0.0000
37 A A 0.0000
38 V A 1.3935
39 I A 1.6785
40 L A 0.2905
41 E A -0.6475
42 T A -0.5257
43 S A -0.8107
44 L A -0.8222
45 G A -1.2015
46 N A -1.2319
47 V A 0.0000
48 K A -1.6989
49 S A -1.0839
50 L A -0.9528
51 H A -1.3739
52 H A -1.7436
53 L A -1.0272
54 A A 0.0000
55 Q A -1.9676
56 K A -2.7450
57 K A -2.0500
58 I A 0.0000
59 K A -2.6171
60 T A -1.7389
61 I A -1.1693
62 L A -0.9216
63 K A -1.8061
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 -2.3843 2.5331 View CSV PDB
4.5 -2.4192 2.4469 View CSV PDB
5.0 -2.4458 2.3134 View CSV PDB
5.5 -2.4331 2.1519 View CSV PDB
6.0 -2.3522 1.9985 View CSV PDB
6.5 -2.196 1.8849 View CSV PDB
7.0 -1.9876 1.8276 View CSV PDB
7.5 -1.7554 1.8272 View CSV PDB
8.0 -1.5147 1.8664 View CSV PDB
8.5 -1.2701 1.9242 View CSV PDB
9.0 -1.0223 1.9883 View CSV PDB