Project name: f05d004147f5b92

Status: done

Started: 2025-12-26 04:55:48
Chain sequence(s) A: HMLGDKTVLNGAIEEVKALKKSDYTAESYAAVEKALKDAERILALDAPTLKQTEIAAENLENATKELVSVS
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:01)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f05d004147f5b92/tmp/folded.pdb                (00:02:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:13)
Show buried residues
Minimal score value
-3.6669
Maximal score value
1.562
Average score
-1.3241
Total score value
-94.0086
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 -0.2913
2 M A 0.9038
3 L A 1.0151
4 G A -0.5699
5 D A -1.5106
6 K A -1.0957
7 T A -0.3722
8 V A 0.1864
9 L A 0.0000
10 N A -1.5958
11 G A -1.5078
12 A A -1.9820
13 I A 0.0000
14 E A -3.5443
15 E A -3.4572
16 V A 0.0000
17 K A -3.4132
18 A A -2.3357
19 L A -2.3609
20 K A -3.0160
21 K A -2.9530
22 S A -1.7021
23 D A -1.3586
24 Y A -0.2692
25 T A 0.0637
26 A A -0.7252
27 E A -1.4668
28 S A -1.1797
29 Y A 0.0000
30 A A -1.4573
31 A A -1.6526
32 V A 0.0000
33 E A -2.5275
34 K A -2.8542
35 A A -2.8552
36 L A -3.0122
37 K A -3.6669
38 D A -2.9862
39 A A 0.0000
40 E A -3.0102
41 R A -2.9559
42 I A 0.0000
43 L A -1.6628
44 A A -1.0605
45 L A -0.7892
46 D A -1.4291
47 A A -0.3914
48 P A 0.0000
49 T A -0.5137
50 L A -0.6265
51 K A -1.7295
52 Q A -1.4437
53 T A 0.0000
54 E A -2.5206
55 I A -1.2793
56 A A 0.0000
57 A A 0.0000
58 E A -2.8126
59 N A -2.7220
60 L A 0.0000
61 E A -3.1586
62 N A -3.3126
63 A A -2.7359
64 T A -2.3961
65 K A -2.9626
66 E A -2.5061
67 L A -0.6355
68 V A 1.1131
69 S A 0.8596
70 V A 1.5620
71 S A 0.6614
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 -1.4099 1.1652 View CSV PDB
4.5 -1.5537 0.9791 View CSV PDB
5.0 -1.7383 0.8943 View CSV PDB
5.5 -1.9259 0.8337 View CSV PDB
6.0 -2.0703 0.8158 View CSV PDB
6.5 -2.1365 0.8394 View CSV PDB
7.0 -2.1189 0.8756 View CSV PDB
7.5 -2.0392 0.906 View CSV PDB
8.0 -1.9235 0.942 View CSV PDB
8.5 -1.7862 0.9979 View CSV PDB
9.0 -1.6335 1.0709 View CSV PDB