Project name: 2a957e427c97f65

Status: done

Started: 2025-12-26 14:23:51
Chain sequence(s) A: HMLSKKDASNELVKNGEDMANAKRYDEALTFFEKALSINPNNDMAWGDKALILDKVGNTAEALLSFSKAIS
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 globular. Max 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                                          (00:04:08)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2a957e427c97f65/tmp/folded.pdb                (00:04:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:19)
Show buried residues
Minimal score value
-3.9912
Maximal score value
1.8624
Average score
-1.0658
Total score value
-75.672
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 -0.2177
2 M A 0.7366
3 L A 0.2158
4 S A -0.9645
5 K A -2.1514
6 K A -2.6371
7 D A -1.9955
8 A A -1.6340
9 S A 0.0000
10 N A -2.3522
11 E A -2.8699
12 L A -2.3897
13 V A 0.0000
14 K A -3.5976
15 N A -3.2601
16 G A 0.0000
17 E A -3.9912
18 D A -3.9852
19 M A -3.1872
20 A A -3.0655
21 N A -3.0696
22 A A -2.4207
23 K A -3.3056
24 R A -3.2201
25 Y A -2.3617
26 D A -2.2905
27 E A -2.4597
28 A A 0.0000
29 L A -1.3791
30 T A -1.3430
31 F A -1.8618
32 F A 0.0000
33 E A -2.0462
34 K A -1.9803
35 A A 0.0000
36 L A 0.0000
37 S A -1.3438
38 I A -1.3405
39 N A -2.0498
40 P A -1.7763
41 N A -1.9985
42 N A 0.0000
43 D A -1.7009
44 M A -0.5059
45 A A 0.0000
46 W A -0.3345
47 G A 0.4204
48 D A -0.4762
49 K A 0.0000
50 A A 0.0000
51 L A 0.7859
52 I A 0.0000
53 L A 0.0000
54 D A -1.9498
55 K A -1.7518
56 V A -0.4082
57 G A -1.3674
58 N A -1.1607
59 T A -0.6209
60 A A -0.0282
61 E A -0.1284
62 A A 0.0000
63 L A 1.8624
64 L A 1.6715
65 S A 0.0000
66 F A 1.8111
67 S A 0.9272
68 K A -0.4550
69 A A 0.0337
70 I A 1.2776
71 S A 0.0197
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.7724 3.13 View CSV PDB
4.5 -0.9029 3.0421 View CSV PDB
5.0 -1.0591 2.9532 View CSV PDB
5.5 -1.2105 2.8697 View CSV PDB
6.0 -1.3247 2.8089 View CSV PDB
6.5 -1.3815 2.7858 View CSV PDB
7.0 -1.3857 2.7983 View CSV PDB
7.5 -1.3561 2.8322 View CSV PDB
8.0 -1.3071 2.8791 View CSV PDB
8.5 -1.2405 2.9401 View CSV PDB
9.0 -1.1505 3.0197 View CSV PDB