Project name: d8f6de9c172e49e

Status: done

Started: 2025-12-26 12:02:59
Chain sequence(s) A: HMNGYVVEDLVGQNATEVKAVLERMYNLYVILKEEDNDKANANEIIRTEPAAGATLTEGDTITLYIPN
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                                          (00:01:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d8f6de9c172e49e/tmp/folded.pdb                (00:01:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:44)
Show buried residues
Minimal score value
-3.6509
Maximal score value
0.6626
Average score
-1.1795
Total score value
-80.2034
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 -0.8650
2 M A -0.3416
3 N A -1.0669
4 G A -0.5277
5 Y A 0.0000
6 V A 0.6510
7 V A 0.0000
8 E A -2.1044
9 D A -2.3013
10 L A 0.0000
11 V A 0.1591
12 G A -0.9715
13 Q A -1.8615
14 N A -2.3383
15 A A 0.0000
16 T A -1.4674
17 E A -2.3441
18 V A -1.5243
19 K A -1.0033
20 A A -1.1492
21 V A -0.5879
22 L A 0.0000
23 E A -1.3876
24 R A -1.5898
25 M A -0.1547
26 Y A -0.7685
27 N A -2.0611
28 L A 0.0000
29 Y A 0.1836
30 V A 0.0000
31 I A 0.6626
32 L A -0.1019
33 K A -1.6788
34 E A -3.2224
35 E A -3.0416
36 D A -3.5302
37 N A -3.3947
38 D A -3.6509
39 K A -3.2253
40 A A -2.3720
41 N A -2.5585
42 A A -1.6592
43 N A -1.7606
44 E A -1.7092
45 I A 0.0000
46 I A -0.7356
47 R A -0.7870
48 T A 0.0000
49 E A -1.3546
50 P A -0.7963
51 A A -1.0804
52 A A -1.1582
53 G A -0.6913
54 A A -0.1816
55 T A 0.0442
56 L A 0.0000
57 T A -1.2612
58 E A -2.3601
59 G A -1.7399
60 D A -1.4259
61 T A -0.5672
62 I A 0.0000
63 T A -0.2130
64 L A 0.0000
65 Y A -1.2353
66 I A -1.7193
67 P A -3.0614
68 N A -3.2142
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 -0.5661 1.4707 View CSV PDB
4.5 -0.7067 1.3521 View CSV PDB
5.0 -0.8831 1.1988 View CSV PDB
5.5 -1.0694 1.0312 View CSV PDB
6.0 -1.2397 0.869 View CSV PDB
6.5 -1.37 0.7316 View CSV PDB
7.0 -1.451 0.7062 View CSV PDB
7.5 -1.4956 0.786 View CSV PDB
8.0 -1.5196 0.8757 View CSV PDB
8.5 -1.5276 0.9688 View CSV PDB
9.0 -1.5173 1.0621 View CSV PDB