Project name: fc2b6facb9fe35e

Status: done

Started: 2025-12-26 14:02:48
Chain sequence(s) A: HMTATYIQNETVIGPKTYIGTKIKVGSDVTTTKPYGPVNFKNGKVKLIANEVEIRPNTTIMKEANLQIIL
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                                          (00:03:43)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/fc2b6facb9fe35e/tmp/folded.pdb                (00:03:43)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:20)
Show buried residues
Minimal score value
-3.0862
Maximal score value
1.8951
Average score
-0.5468
Total score value
-38.2779
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 -0.4979
2 M A 0.6639
3 T A 0.2721
4 A A -0.0926
5 T A 0.5309
6 Y A -0.0216
7 I A 0.0000
8 Q A 0.0000
9 N A -1.5076
10 E A -1.0199
11 T A -0.6901
12 V A 0.0000
13 I A 0.0672
14 G A -1.1088
15 P A -1.1714
16 K A -1.1414
17 T A -0.3693
18 Y A 0.9198
19 I A 1.8951
20 G A 0.0000
21 T A -0.4043
22 K A -1.2129
23 I A 0.0000
24 K A -0.7151
25 V A 0.0000
26 G A 0.0000
27 S A 0.0000
28 D A -1.5419
29 V A -0.5440
30 T A -0.2278
31 T A -0.2179
32 T A -0.2231
33 K A -0.5637
34 P A -0.3853
35 Y A 0.2648
36 G A -0.7555
37 P A -1.4546
38 V A 0.0000
39 N A -0.6908
40 F A 0.0000
41 K A -1.5024
42 N A -1.9389
43 G A -1.8940
44 K A -2.4064
45 V A 0.0000
46 K A -0.7077
47 L A 0.0000
48 I A 1.4552
49 A A 0.0000
50 N A -1.2595
51 E A -2.1252
52 V A -0.6327
53 E A -0.7651
54 I A 0.2288
55 R A -1.1254
56 P A -1.2549
57 N A -1.7976
58 T A -0.7285
59 T A -0.2356
60 I A 0.0360
61 M A -1.1499
62 K A -2.6019
63 E A -3.0862
64 A A -2.3252
65 N A -2.5491
66 L A -1.1835
67 Q A -0.6084
68 I A 0.9011
69 I A 1.6496
70 L A 1.2732
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 -0.0521 2.7235 View CSV PDB
4.5 -0.1048 2.7246 View CSV PDB
5.0 -0.1693 2.7277 View CSV PDB
5.5 -0.2302 2.7366 View CSV PDB
6.0 -0.2676 2.7575 View CSV PDB
6.5 -0.2651 2.7952 View CSV PDB
7.0 -0.2221 2.8478 View CSV PDB
7.5 -0.1522 2.9091 View CSV PDB
8.0 -0.069 2.9739 View CSV PDB
8.5 0.0217 3.0398 View CSV PDB
9.0 0.1177 3.1054 View CSV PDB