Project name: b5dc70ff623fc63

Status: done

Started: 2025-12-26 04:56:13
Chain sequence(s) A: HMENMPAYLKIAMAIHKHNPKTQAAIVKATGFVKSHVSNQVKILAEKGLLTKESLTLTSKGKEEIAPFLQ
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 globular. Max 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                                          (00:02:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b5dc70ff623fc63/tmp/folded.pdb                (00:02:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:47)
Show buried residues
Minimal score value
-3.3392
Maximal score value
1.1486
Average score
-1.069
Total score value
-74.8292
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 -1.4757
2 M A -1.1470
3 E A -2.3964
4 N A -2.1405
5 M A -1.1431
6 P A -0.6494
7 A A -0.2964
8 Y A -0.1702
9 L A 0.0000
10 K A -0.5839
11 I A 0.0000
12 A A 0.0000
13 M A 0.0000
14 A A 0.0000
15 I A 0.0000
16 H A -1.9761
17 K A -2.5975
18 H A -2.7184
19 N A -2.7325
20 P A 0.0000
21 K A -2.4628
22 T A -1.4300
23 Q A -1.0967
24 A A -0.6167
25 A A -1.2654
26 I A 0.0000
27 V A -0.3708
28 K A -1.4729
29 A A -1.1106
30 T A -0.2835
31 G A -0.2890
32 F A 0.7466
33 V A 1.1486
34 K A -0.6696
35 S A -0.4871
36 H A -0.3481
37 V A 0.0000
38 S A -0.9046
39 N A -1.3518
40 Q A -1.0525
41 V A 0.0000
42 K A -1.9787
43 I A -1.0630
44 L A 0.0000
45 A A -1.9944
46 E A -2.6426
47 K A -2.2955
48 G A -1.8806
49 L A 0.0000
50 L A 0.0000
51 T A -1.5420
52 K A -2.5732
53 E A -2.7158
54 S A -1.9626
55 L A 0.0000
56 T A -1.2903
57 L A -1.2845
58 T A -1.3209
59 S A -2.0263
60 K A -3.2150
61 G A 0.0000
62 K A -2.8762
63 E A -3.3392
64 E A -2.4700
65 I A 0.0000
66 A A -1.2636
67 P A -0.6163
68 F A -0.0465
69 L A -0.2653
70 Q A -0.8227
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 -1.4222 2.1557 View CSV PDB
4.5 -1.4577 2.1024 View CSV PDB
5.0 -1.503 2.013 View CSV PDB
5.5 -1.537 1.9024 View CSV PDB
6.0 -1.5308 1.7946 View CSV PDB
6.5 -1.4671 1.71 View CSV PDB
7.0 -1.3526 1.6639 View CSV PDB
7.5 -1.2045 1.6584 View CSV PDB
8.0 -1.0385 1.6793 View CSV PDB
8.5 -0.8653 1.8014 View CSV PDB
9.0 -0.6911 1.9742 View CSV PDB