Project name: e4c47729b4aa11c

Status: done

Started: 2025-12-26 07:15:06
Chain sequence(s) A: HMRYELIVNPSIGGTVTGGGTYDYGTKVTLKATPSDGYHFVKWSDGDTNPTRTVTVTRTYTYVAVFAQDA
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                                          (00:01:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e4c47729b4aa11c/tmp/folded.pdb                (00:01:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:41)
Show buried residues
Minimal score value
-2.5217
Maximal score value
1.7256
Average score
-0.7625
Total score value
-53.3728
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 -0.9341
2 M A -0.4620
3 R A -2.0236
4 Y A -1.4452
5 E A -1.7152
6 L A 0.0000
7 I A 0.4432
8 V A -0.0221
9 N A -0.3376
10 P A 0.2203
11 S A 0.9172
12 I A 1.7256
13 G A 0.0083
14 G A -0.2036
15 T A -0.0807
16 V A -0.4568
17 T A -0.4768
18 G A -0.3049
19 G A -0.4753
20 G A -0.4380
21 T A -0.8908
22 Y A -1.0686
23 D A -1.3781
24 Y A -0.6984
25 G A -0.6065
26 T A -0.9353
27 K A -1.6481
28 V A 0.0000
29 T A -0.7199
30 L A 0.0000
31 K A -1.2348
32 A A 0.0000
33 T A -0.6824
34 P A -0.7015
35 S A -1.1609
36 D A -2.4648
37 G A -2.1037
38 Y A -1.5997
39 H A -1.4276
40 F A -0.4875
41 V A -0.1990
42 K A -1.4165
43 W A 0.0000
44 S A -1.3604
45 D A -2.4130
46 G A -1.9805
47 D A -2.1124
48 T A -1.5473
49 N A -1.8282
50 P A -1.2065
51 T A -1.0100
52 R A 0.0000
53 T A -0.7071
54 V A -0.3737
55 T A -0.8252
56 V A 0.0000
57 T A -1.1242
58 R A -2.0518
59 T A -1.1952
60 Y A -0.1636
61 T A -0.1970
62 Y A 0.0000
63 V A -0.1328
64 A A 0.0000
65 V A 0.5489
66 F A 0.0000
67 A A -0.6319
68 Q A -2.0384
69 D A -2.5217
70 A A -1.0154
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 -0.6378 2.8125 View CSV PDB
4.5 -0.7019 2.8125 View CSV PDB
5.0 -0.7733 2.8125 View CSV PDB
5.5 -0.8406 2.8125 View CSV PDB
6.0 -0.8946 2.8125 View CSV PDB
6.5 -0.9321 2.8125 View CSV PDB
7.0 -0.955 2.8125 View CSV PDB
7.5 -0.9675 2.8125 View CSV PDB
8.0 -0.9707 2.8125 View CSV PDB
8.5 -0.962 2.8125 View CSV PDB
9.0 -0.9397 2.8124 View CSV PDB