Project name: 40d8497c207b739

Status: done

Started: 2025-12-26 14:13:47
Chain sequence(s) A: HMTNIVLGKHSGRHAFVDHLERLGFQFDEDKINELFAAFKALADKKKHIFDEDVIALVMDGLN
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 partially or entirely disordered. Average 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                                          (00:02:43)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/40d8497c207b739/tmp/folded.pdb                (00:02:43)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:34)
Show buried residues
Minimal score value
-4.2041
Maximal score value
0.9303
Average score
-1.2651
Total score value
-79.7032
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 -0.6386
2 M A 0.3539
3 T A 0.1174
4 N A -0.2356
5 I A 0.9303
6 V A 0.9285
7 L A 0.0000
8 G A -1.7899
9 K A -3.1798
10 H A -1.9684
11 S A -1.1543
12 G A -1.0900
13 R A -1.3771
14 H A -1.5610
15 A A -1.3405
16 F A 0.0000
17 V A -1.7694
18 D A -2.8782
19 H A 0.0000
20 L A 0.0000
21 E A -2.8961
22 R A -2.1255
23 L A -1.3035
24 G A -1.5475
25 F A -1.1241
26 Q A -2.1952
27 F A -2.0438
28 D A -3.5178
29 E A -4.2041
30 D A -4.1473
31 K A -3.1225
32 I A 0.0000
33 N A -3.5029
34 E A -3.1171
35 L A 0.0000
36 F A -1.1623
37 A A -0.9317
38 A A -0.7346
39 F A 0.0000
40 K A -1.6558
41 A A -1.2948
42 L A -1.7697
43 A A 0.0000
44 D A -3.8226
45 K A -3.6385
46 K A -3.5054
47 K A -3.4035
48 H A -1.9602
49 I A 0.0000
50 F A 0.1288
51 D A 0.0000
52 E A -1.5152
53 D A -0.6889
54 V A 0.0000
55 I A 0.1379
56 A A -0.3189
57 L A -0.0934
58 V A 0.0000
59 M A 0.2583
60 D A -1.2165
61 G A -0.6351
62 L A 0.5416
63 N A -0.9226
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 -0.8892 1.8343 View CSV PDB
4.5 -1.0299 1.6601 View CSV PDB
5.0 -1.1926 1.463 View CSV PDB
5.5 -1.3486 1.4495 View CSV PDB
6.0 -1.4736 1.4716 View CSV PDB
6.5 -1.5536 1.4943 View CSV PDB
7.0 -1.5954 1.509 View CSV PDB
7.5 -1.6167 1.5157 View CSV PDB
8.0 -1.6267 1.5181 View CSV PDB
8.5 -1.6226 1.5189 View CSV PDB
9.0 -1.5959 1.5192 View CSV PDB