Project name: a73bf8c56b2f365

Status: done

Started: 2025-12-26 05:02:56
Chain sequence(s) A: HMERDETAVDAALAFLTAALGDGPKKATDVIDAAKREGHSEASIKRAKALAGVASTKTGYQGANYWALP
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 partially or entirely disordered. Average 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                                          (00:01:44)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a73bf8c56b2f365/tmp/folded.pdb                (00:01:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:32)
Show buried residues
Minimal score value
-4.222
Maximal score value
0.554
Average score
-1.3646
Total score value
-94.1606
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 -1.5789
2 M A -1.6386
3 E A -3.5276
4 R A -4.0141
5 D A -4.2220
6 E A -4.0315
7 T A -2.9972
8 A A -2.7486
9 V A 0.0000
10 D A -2.3663
11 A A -1.3424
12 A A 0.0000
13 L A -0.3801
14 A A -0.0985
15 F A -0.1100
16 L A 0.0000
17 T A -0.1734
18 A A -0.2913
19 A A -0.5388
20 L A 0.0000
21 G A -1.3258
22 D A -2.1395
23 G A -1.2786
24 P A -1.0903
25 K A -1.7541
26 K A -2.1430
27 A A 0.0000
28 T A -1.5783
29 D A -2.7401
30 V A 0.0000
31 I A -2.3146
32 D A -3.3308
33 A A -2.6158
34 A A 0.0000
35 K A -4.0259
36 R A -3.8930
37 E A -3.5572
38 G A -2.8519
39 H A -2.2586
40 S A -2.1421
41 E A -2.5557
42 A A -1.8286
43 S A 0.0000
44 I A 0.0000
45 K A -2.2861
46 R A -2.4819
47 A A 0.0000
48 K A -0.7763
49 A A -0.3623
50 L A 0.5540
51 A A 0.1943
52 G A -0.0955
53 V A 0.0000
54 A A -0.1231
55 S A -0.8236
56 T A -1.1671
57 K A -2.0716
58 T A -1.2426
59 G A -0.7710
60 Y A 0.2006
61 Q A -1.0440
62 G A -1.1123
63 A A -1.2646
64 N A -1.7559
65 Y A -1.3026
66 W A 0.0000
67 A A -0.5712
68 L A -0.2334
69 P A -0.1412
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.9366 2.1126 View CSV PDB
4.5 -1.0601 2.1126 View CSV PDB
5.0 -1.2093 2.1126 View CSV PDB
5.5 -1.3563 2.1126 View CSV PDB
6.0 -1.4765 2.1126 View CSV PDB
6.5 -1.5561 2.1126 View CSV PDB
7.0 -1.5976 2.1126 View CSV PDB
7.5 -1.6149 2.1126 View CSV PDB
8.0 -1.619 2.1126 View CSV PDB
8.5 -1.6117 2.1126 View CSV PDB
9.0 -1.5873 2.1126 View CSV PDB