Project name: a946af75559aeba

Status: done

Started: 2025-12-26 07:25:20
Chain sequence(s) A: HMIGVNIEELNSLIGKEGNSITVLRPSGKVEIEGKIYDAKAISGFIEPNTPVIVVRNEAGQIYVKK
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                                          (00:02:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a946af75559aeba/tmp/folded.pdb                (00:02:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:11)
Show buried residues
Minimal score value
-2.9576
Maximal score value
2.2629
Average score
-0.8798
Total score value
-58.0678
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 -0.0148
2 M A 1.6223
3 I A 2.2629
4 G A 1.3995
5 V A 1.3568
6 N A -0.9332
7 I A -1.0326
8 E A -2.6412
9 E A -2.5127
10 L A 0.0000
11 N A -2.5288
12 S A -1.8368
13 L A 0.0000
14 I A -0.5390
15 G A -0.8426
16 K A -1.6126
17 E A -2.7054
18 G A -2.2567
19 N A -1.9368
20 S A 0.0000
21 I A -0.1662
22 T A -0.6990
23 V A -0.5642
24 L A 0.0000
25 R A -1.8030
26 P A -1.1272
27 S A -1.3602
28 G A -1.4098
29 K A -1.0874
30 V A 0.0000
31 E A -2.0730
32 I A 0.0000
33 E A -2.9576
34 G A -2.0255
35 K A -1.8055
36 I A -0.0280
37 Y A -0.7801
38 D A -2.0092
39 A A 0.0000
40 K A -1.4993
41 A A 0.0000
42 I A 0.1404
43 S A -0.3587
44 G A -0.2676
45 F A -0.2619
46 I A 0.0000
47 E A -1.9958
48 P A -1.2408
49 N A -1.7960
50 T A -1.6854
51 P A -1.8574
52 V A 0.0000
53 I A -1.0860
54 V A 0.0000
55 V A -0.1339
56 R A -1.3751
57 N A -1.7763
58 E A -2.1667
59 A A -0.5363
60 G A -0.5350
61 Q A -1.4941
62 I A 0.0000
63 Y A 0.0000
64 V A 0.0000
65 K A -1.2737
66 K A -2.2206
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 -0.388 3.0294 View CSV PDB
4.5 -0.4737 3.0366 View CSV PDB
5.0 -0.5906 3.0563 View CSV PDB
5.5 -0.7144 3.0996 View CSV PDB
6.0 -0.819 3.1655 View CSV PDB
6.5 -0.8833 3.2292 View CSV PDB
7.0 -0.897 3.2688 View CSV PDB
7.5 -0.8694 3.286 View CSV PDB
8.0 -0.8193 3.2923 View CSV PDB
8.5 -0.7592 3.2943 View CSV PDB
9.0 -0.6938 3.295 View CSV PDB