Project name: 1ea2d45640324b5

Status: done

Started: 2025-12-26 07:28:13
Chain sequence(s) A: HMQKSLNIQTAASAMQKKGLTQTAVAEQLAVSKEAVSQWLSSKSFPRPNKLLQLGKLLELSFDELVVKN
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                                          (00:02:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1ea2d45640324b5/tmp/folded.pdb                (00:02:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:08)
Show buried residues
Minimal score value
-3.1521
Maximal score value
0.2618
Average score
-1.204
Total score value
-83.0726
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 -1.0020
2 M A -0.9330
3 Q A -2.0157
4 K A -1.8468
5 S A 0.0000
6 L A 0.0000
7 N A -0.9172
8 I A -0.2107
9 Q A -1.0650
10 T A -0.9642
11 A A 0.0000
12 A A -1.0614
13 S A -1.4524
14 A A 0.0000
15 M A 0.0000
16 Q A -2.7095
17 K A -3.1521
18 K A -3.1299
19 G A -2.0750
20 L A -1.3866
21 T A -1.1307
22 Q A -1.7895
23 T A -1.7429
24 A A -1.3654
25 V A 0.0000
26 A A 0.0000
27 E A -2.6946
28 Q A -2.0678
29 L A 0.0000
30 A A -1.0756
31 V A -1.0884
32 S A -1.8694
33 K A -3.1194
34 E A -2.8984
35 A A -1.8303
36 V A 0.0000
37 S A -1.9217
38 Q A -2.0277
39 W A 0.0000
40 L A -0.7211
41 S A -0.7747
42 S A -1.2779
43 K A -1.9863
44 S A -1.2421
45 F A -0.8466
46 P A 0.0000
47 R A -2.1959
48 P A -1.4659
49 N A -1.7329
50 K A -1.4067
51 L A 0.0000
52 L A 0.2618
53 Q A -1.3014
54 L A 0.0000
55 G A 0.0000
56 K A -1.8679
57 L A -1.4186
58 L A 0.0000
59 E A -2.5405
60 L A -1.3104
61 S A -0.8411
62 F A 0.1911
63 D A -1.8273
64 E A -1.9584
65 L A 0.0000
66 V A 0.0000
67 V A -1.3540
68 K A -2.5729
69 N A -2.3396
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 -1.3659 2.844 View CSV PDB
4.5 -1.4218 2.5907 View CSV PDB
5.0 -1.4957 2.2705 View CSV PDB
5.5 -1.5682 1.9217 View CSV PDB
6.0 -1.6116 1.5814 View CSV PDB
6.5 -1.602 1.2805 View CSV PDB
7.0 -1.5372 1.036 View CSV PDB
7.5 -1.4346 1.0785 View CSV PDB
8.0 -1.3128 1.2427 View CSV PDB
8.5 -1.182 1.4086 View CSV PDB
9.0 -1.0459 1.5737 View CSV PDB