Project name: fc3a6e4207a38a3

Status: done

Started: 2025-12-26 13:58:11
Chain sequence(s) A: HMTNTSKQGYPVIYRGQKAVVLFRQDAHDPYVVAHGYDEERGDWSQGSYFDDLRKAMIEADGM
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.         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/fc3a6e4207a38a3/tmp/folded.pdb                (00:02:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:53)
Show buried residues
Minimal score value
-3.4629
Maximal score value
1.0436
Average score
-1.1808
Total score value
-74.3906
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 -1.0865
2 M A -0.6398
3 T A -1.7338
4 N A -1.2901
5 T A -1.3900
6 S A 0.0000
7 K A -3.2509
8 Q A -2.3827
9 G A -1.7484
10 Y A -0.8671
11 P A -0.5108
12 V A 0.0000
13 I A 1.0436
14 Y A 0.5127
15 R A -1.1348
16 G A -1.7705
17 Q A -2.3154
18 K A -2.7401
19 A A 0.0000
20 V A 0.0000
21 V A 0.0000
22 L A 0.0000
23 F A 0.3095
24 R A -1.2711
25 Q A -2.2458
26 D A -2.6690
27 A A -1.9423
28 H A -2.0469
29 D A -1.6534
30 P A -1.2710
31 Y A -0.2714
32 V A 0.0000
33 V A 0.0000
34 A A 0.0000
35 H A -1.9740
36 G A -1.5670
37 Y A -1.7187
38 D A -1.9935
39 E A -2.1175
40 E A -3.3494
41 R A -3.4629
42 G A 0.0000
43 D A -2.9434
44 W A -1.6679
45 S A -1.3143
46 Q A -1.7910
47 G A -0.7173
48 S A -0.1046
49 Y A 0.4410
50 F A -0.9795
51 D A -2.3643
52 D A -1.8673
53 L A -1.1366
54 R A -2.4248
55 K A -2.2364
56 A A 0.0000
57 M A -0.7995
58 I A -0.6910
59 E A -1.6328
60 A A 0.0000
61 D A -1.3217
62 G A -0.7874
63 M A 0.4972
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 -1.08 1.7912 View CSV PDB
4.5 -1.1741 1.7734 View CSV PDB
5.0 -1.283 1.7734 View CSV PDB
5.5 -1.3871 1.7734 View CSV PDB
6.0 -1.4683 1.7734 View CSV PDB
6.5 -1.5226 1.7734 View CSV PDB
7.0 -1.5591 1.7734 View CSV PDB
7.5 -1.5847 1.7734 View CSV PDB
8.0 -1.6006 1.7733 View CSV PDB
8.5 -1.6025 1.7731 View CSV PDB
9.0 -1.5845 1.7725 View CSV PDB