Project name: 63da43a9743b0ec

Status: done

Started: 2025-12-26 13:58:39
Chain sequence(s) A: HMGSNAVIVSQIQEQLMRLGLYSGPADGINGPLTEDAVRSYQKAESLTVNGRANEDLLVHMLAKEFEL
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                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:26)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/63da43a9743b0ec/tmp/folded.pdb                (00:02:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:59)
Show buried residues
Minimal score value
-3.1859
Maximal score value
0.968
Average score
-0.5688
Total score value
-38.6811
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 -0.5538
2 M A 0.1500
3 G A -0.3970
4 S A -0.6979
5 N A -1.1864
6 A A -0.1469
7 V A 0.3255
8 I A -0.3738
9 V A 0.0000
10 S A -0.4396
11 Q A -0.8793
12 I A 0.0000
13 Q A 0.0000
14 E A -1.6990
15 Q A 0.0000
16 L A 0.0000
17 M A -0.7191
18 R A -1.5070
19 L A 0.0805
20 G A -0.2907
21 L A 0.0509
22 Y A 0.0000
23 S A -0.3379
24 G A -0.0494
25 P A -0.4191
26 A A -0.7562
27 D A -0.7213
28 G A 0.0000
29 I A 0.9315
30 N A -0.9950
31 G A -0.4201
32 P A -0.6950
33 L A -0.2138
34 T A 0.0000
35 E A -2.4256
36 D A -2.4256
37 A A 0.0000
38 V A 0.0000
39 R A -2.2238
40 S A -1.4633
41 Y A 0.0000
42 Q A 0.0000
43 K A -1.8198
44 A A -0.9114
45 E A -0.8174
46 S A -0.5530
47 L A -0.1165
48 T A -0.3575
49 V A -0.7834
50 N A -1.5226
51 G A 0.0000
52 R A -3.1859
53 A A -2.2981
54 N A -2.2695
55 E A -2.7384
56 D A -2.3480
57 L A 0.0000
58 L A 0.0000
59 V A 0.4975
60 H A -0.2563
61 M A 0.0000
62 L A 0.4258
63 A A 0.3862
64 K A -0.5244
65 E A -0.1543
66 F A 0.9680
67 E A -0.6303
68 L A 0.8264
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 -0.2481 3.9895 View CSV PDB
4.5 -0.3372 3.8292 View CSV PDB
5.0 -0.4493 3.5776 View CSV PDB
5.5 -0.5675 3.2741 View CSV PDB
6.0 -0.6732 2.9768 View CSV PDB
6.5 -0.7519 2.7418 View CSV PDB
7.0 -0.8008 2.6085 View CSV PDB
7.5 -0.8272 2.5749 View CSV PDB
8.0 -0.8389 2.6034 View CSV PDB
8.5 -0.8391 2.6586 View CSV PDB
9.0 -0.8285 2.7229 View CSV PDB