Project name: 514975df842b08c

Status: done

Started: 2025-12-26 05:03:23
Chain sequence(s) A: HMSAEDYLEAILVIQERKGIVHSIDVAEETGFSKASVSVAMKKLRENGYISMDKDGSLKLLAPGKKIAE
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                                          (00:02:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/514975df842b08c/tmp/folded.pdb                (00:02:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:28)
Show buried residues
Minimal score value
-4.0792
Maximal score value
0.779
Average score
-1.2856
Total score value
-88.7044
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 -0.9772
2 M A -0.8902
3 S A -1.1939
4 A A -1.5221
5 E A -2.9764
6 D A -2.4345
7 Y A 0.0000
8 L A 0.0000
9 E A -2.7579
10 A A 0.0000
11 I A 0.0000
12 L A -1.5471
13 V A -1.2027
14 I A 0.0000
15 Q A -1.8975
16 E A -2.7679
17 R A -3.1587
18 K A -2.6751
19 G A -1.4585
20 I A 0.3094
21 V A 0.0000
22 H A -0.3695
23 S A -0.4631
24 I A -0.1477
25 D A -0.8567
26 V A 0.0000
27 A A 0.0000
28 E A -2.3843
29 E A -1.6865
30 T A -1.1031
31 G A -1.3113
32 F A -0.5392
33 S A -0.9271
34 K A -1.4758
35 A A -0.2291
36 S A -0.0224
37 V A 0.0000
38 S A -0.0500
39 V A 0.7790
40 A A -0.5883
41 M A 0.0000
42 K A -2.4768
43 K A -2.8851
44 L A 0.0000
45 R A -3.9986
46 E A -4.0792
47 N A -3.2553
48 G A -2.0709
49 Y A -1.4910
50 I A 0.0000
51 S A -1.9116
52 M A -2.3463
53 D A -3.4363
54 K A -3.4176
55 D A -3.2740
56 G A -2.2955
57 S A -1.4337
58 L A 0.0000
59 K A -1.8224
60 L A 0.0000
61 L A -0.5237
62 A A -0.4056
63 P A -0.5637
64 G A 0.0000
65 K A -1.9371
66 K A -2.3565
67 I A -1.5473
68 A A 0.0000
69 E A -2.6508
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 -1.4372 0.3487 View CSV PDB
4.5 -1.5418 0.3519 View CSV PDB
5.0 -1.6719 0.3616 View CSV PDB
5.5 -1.8001 0.3894 View CSV PDB
6.0 -1.8945 0.4568 View CSV PDB
6.5 -1.9342 0.5812 View CSV PDB
7.0 -1.9146 0.7532 View CSV PDB
7.5 -1.846 0.9498 View CSV PDB
8.0 -1.7452 1.1556 View CSV PDB
8.5 -1.6243 1.3641 View CSV PDB
9.0 -1.4906 1.5716 View CSV PDB