Project name: f42d7d33e6b9690

Status: done

Started: 2025-12-26 14:05:09
Chain sequence(s) A: HMENEQTKKVWEFIFSLDEDLRVIVVLHYYQGFQVKEIAKMLHVPQGTVKSRLFRARNELKKLIEENEER
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[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                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:05:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f42d7d33e6b9690/tmp/folded.pdb                (00:05:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:43)
Show buried residues
Minimal score value
-4.8386
Maximal score value
1.5734
Average score
-1.6401
Total score value
-114.8097
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 -1.7764
2 M A -1.5299
3 E A -3.1625
4 N A -3.5063
5 E A -3.5197
6 Q A -3.2258
7 T A -2.6696
8 K A -3.5155
9 K A -2.4072
10 V A -0.5191
11 W A -0.7474
12 E A -1.5296
13 F A -0.5324
14 I A 0.0000
15 F A 0.7687
16 S A -0.4578
17 L A 0.0000
18 D A -2.9465
19 E A -3.0290
20 D A -2.6910
21 L A 0.0000
22 R A -1.0951
23 V A -0.3719
24 I A 0.0000
25 V A 0.0000
26 V A 1.3598
27 L A 0.6154
28 H A 0.5313
29 Y A 1.5419
30 Y A 1.5734
31 Q A 0.0654
32 G A -0.0118
33 F A -0.2375
34 Q A -1.5546
35 V A -2.2031
36 K A -3.1577
37 E A -2.5289
38 I A 0.0000
39 A A 0.0000
40 K A -2.5472
41 M A -0.8077
42 L A -0.5487
43 H A -1.3374
44 V A -0.9535
45 P A -1.6663
46 Q A -2.8751
47 G A -1.8963
48 T A -1.0576
49 V A 0.0000
50 K A -2.2361
51 S A -1.1903
52 R A -1.5266
53 L A 0.0000
54 F A -0.2018
55 R A -2.2744
56 A A 0.0000
57 R A -2.3803
58 N A -2.6872
59 E A -3.2303
60 L A -2.5394
61 K A -3.9190
62 K A -4.1282
63 L A -2.7009
64 I A -2.6397
65 E A -4.8386
66 E A -4.7904
67 N A -4.0595
68 E A -4.5789
69 E A -4.6622
70 R A -4.0657
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 -1.6648 3.4219 View CSV PDB
4.5 -1.7925 3.249 View CSV PDB
5.0 -1.9703 2.9985 View CSV PDB
5.5 -2.1578 2.7116 View CSV PDB
6.0 -2.3028 2.4325 View CSV PDB
6.5 -2.3637 2.2001 View CSV PDB
7.0 -2.333 2.0385 View CSV PDB
7.5 -2.2351 2.0055 View CSV PDB
8.0 -2.1019 2.0054 View CSV PDB
8.5 -1.9533 2.0037 View CSV PDB
9.0 -1.7973 1.9982 View CSV PDB