Project name: e81da1f10c01622

Status: done

Started: 2025-12-26 11:49:00
Chain sequence(s) A: HMNFTEYLVSAENSGERLDKALAALMPKVSRSRLQTWIKQGAVTVNGKPVDKVRDPVYEGDVVAVTAQPS
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                                          (00:02:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e81da1f10c01622/tmp/folded.pdb                (00:02:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:46)
Show buried residues
Minimal score value
-4.0675
Maximal score value
1.1052
Average score
-1.1123
Total score value
-77.8629
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 -0.6636
2 M A 0.2909
3 N A -0.5969
4 F A 0.4075
5 T A -0.4697
6 E A -1.0145
7 Y A 0.5126
8 L A 1.1052
9 V A 0.0000
10 S A -0.7150
11 A A -1.3450
12 E A -2.1646
13 N A -1.5653
14 S A -1.3266
15 G A -1.2366
16 E A -2.0680
17 R A -2.7161
18 L A 0.0000
19 D A 0.0000
20 K A -1.9842
21 A A 0.0000
22 L A 0.0000
23 A A -1.1318
24 A A -0.4988
25 L A -0.1096
26 M A 0.0000
27 P A -1.0873
28 K A -1.8362
29 V A -1.1671
30 S A -1.3189
31 R A -1.7641
32 S A -1.1234
33 R A -1.4684
34 L A 0.0000
35 Q A -2.2977
36 T A -1.8156
37 W A 0.0000
38 I A 0.0000
39 K A -3.6345
40 Q A -2.6846
41 G A -2.4017
42 A A -1.0669
43 V A 0.0000
44 T A -1.2327
45 V A -0.6308
46 N A -1.3888
47 G A -1.5457
48 K A -2.1477
49 P A -2.1429
50 V A -2.5363
51 D A -4.0675
52 K A -4.0614
53 V A -3.1572
54 R A -3.8266
55 D A -3.4493
56 P A -1.9474
57 V A 0.0000
58 Y A -0.1200
59 E A -1.6005
60 G A -0.6243
61 D A -0.0733
62 V A 0.0285
63 V A 0.0000
64 A A -0.5436
65 V A 0.0000
66 T A 0.0471
67 A A -0.0741
68 Q A -0.7673
69 P A -0.5304
70 S A -0.5142
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 -0.8964 2.4243 View CSV PDB
4.5 -0.973 2.381 View CSV PDB
5.0 -1.0641 2.3095 View CSV PDB
5.5 -1.1493 2.2254 View CSV PDB
6.0 -1.206 2.1475 View CSV PDB
6.5 -1.2218 2.0823 View CSV PDB
7.0 -1.2002 2.0338 View CSV PDB
7.5 -1.1533 2.0063 View CSV PDB
8.0 -1.0914 1.9946 View CSV PDB
8.5 -1.0184 1.9905 View CSV PDB
9.0 -0.9343 1.9891 View CSV PDB