Project name: c8669c919fe66b4

Status: done

Started: 2025-12-26 11:55:56
Chain sequence(s) A: HMKKNYRNIMKSYNIYELDAFLRDAAPNDQRRAVLKPRLMQLLEEYIQNAFPFDQRVSQMQDMLATLKK
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                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:10)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c8669c919fe66b4/tmp/folded.pdb                (00:03:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:45)
Show buried residues
Minimal score value
-3.3714
Maximal score value
1.7866
Average score
-1.2541
Total score value
-86.5354
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 -1.1723
2 M A -0.8367
3 K A -2.7411
4 K A -3.3714
5 N A -3.0345
6 Y A -2.8176
7 R A -3.1066
8 N A -2.7396
9 I A 0.0000
10 M A -0.9253
11 K A -1.9588
12 S A -0.7766
13 Y A 0.4658
14 N A -0.5583
15 I A 0.2396
16 Y A 0.6850
17 E A -0.8664
18 L A 0.0000
19 D A -0.8953
20 A A -1.2495
21 F A 0.0000
22 L A 0.0000
23 R A -2.7248
24 D A -2.8350
25 A A -1.8908
26 A A -1.5033
27 P A -1.5876
28 N A -2.0319
29 D A -1.9124
30 Q A -1.9532
31 R A -1.3236
32 R A -1.3189
33 A A -0.5922
34 V A 0.4640
35 L A 0.0000
36 K A -1.0292
37 P A -0.7602
38 R A -0.6380
39 L A 0.0000
40 M A -1.5897
41 Q A -2.1043
42 L A -1.2756
43 L A 0.0000
44 E A -3.1572
45 E A -2.8008
46 Y A -1.5971
47 I A -1.8121
48 Q A -2.1537
49 N A -1.7699
50 A A -0.2879
51 F A 1.6846
52 P A 1.1598
53 F A 1.7866
54 D A 0.2705
55 Q A -1.4058
56 R A -2.2208
57 V A -1.5710
58 S A -2.0649
59 Q A -2.4466
60 M A 0.0000
61 Q A -2.5697
62 D A -2.9031
63 M A 0.0000
64 L A 0.0000
65 A A -1.8840
66 T A -1.6504
67 L A -1.7141
68 K A -2.6881
69 K A -2.4734
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 -1.061 5.6918 View CSV PDB
4.5 -1.1253 5.6713 View CSV PDB
5.0 -1.2028 5.6506 View CSV PDB
5.5 -1.2753 5.63 View CSV PDB
6.0 -1.3223 5.6094 View CSV PDB
6.5 -1.3322 5.5894 View CSV PDB
7.0 -1.3075 5.5709 View CSV PDB
7.5 -1.2581 5.5559 View CSV PDB
8.0 -1.1934 5.5463 View CSV PDB
8.5 -1.1177 5.5417 View CSV PDB
9.0 -1.0319 5.5399 View CSV PDB