Project name: 5be6e6322b29ad4

Status: done

Started: 2025-12-26 07:27:48
Chain sequence(s) A: HMADFILAGDFRKGVTFEMDGKVVTIVDFLHVKPGKGAAFVRTKLRDVINGGTVEMTFNPTAKFQTA
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 partially or entirely disordered. Average 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                                          (00:02:11)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5be6e6322b29ad4/tmp/folded.pdb                (00:02:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:15)
Show buried residues
Minimal score value
-3.072
Maximal score value
1.9059
Average score
-0.8611
Total score value
-57.6961
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 -0.7306
2 M A 0.3064
3 A A -0.1884
4 D A -0.7228
5 F A 0.7451
6 I A -0.2034
7 L A -0.5292
8 A A 0.0000
9 G A -1.3329
10 D A -2.3163
11 F A 0.0000
12 R A -3.0720
13 K A -2.9197
14 G A -1.8311
15 V A -1.1213
16 T A -0.4363
17 F A 0.0000
18 E A -1.5460
19 M A -1.6486
20 D A -2.4177
21 G A -1.8996
22 K A -1.2608
23 V A -0.1760
24 V A 0.0000
25 T A -0.9006
26 I A 0.0000
27 V A -1.5340
28 D A -2.2739
29 F A -1.0750
30 L A 0.0329
31 H A -0.5451
32 V A -0.5009
33 K A -1.8636
34 P A -1.6993
35 G A -1.7799
36 K A -2.4342
37 G A -1.5889
38 A A -0.9794
39 A A -1.0400
40 F A -0.5414
41 V A 0.0000
42 R A -1.6334
43 T A 0.0000
44 K A -1.9220
45 L A 0.0000
46 R A -1.0811
47 D A 0.0000
48 V A 1.8623
49 I A 1.9059
50 N A -0.2468
51 G A -0.2191
52 G A -0.4157
53 T A -0.8123
54 V A -0.5177
55 E A -2.0856
56 M A -0.9216
57 T A -0.9213
58 F A -0.8075
59 N A -1.4160
60 P A -1.1802
61 T A -0.9282
62 A A -1.1424
63 K A -1.3513
64 F A -0.5494
65 Q A -0.5871
66 T A -0.3572
67 A A -0.3439
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 -0.5499 3.9865 View CSV PDB
4.5 -0.6199 3.8275 View CSV PDB
5.0 -0.7041 3.6223 View CSV PDB
5.5 -0.7824 3.402 View CSV PDB
6.0 -0.8374 3.1933 View CSV PDB
6.5 -0.8596 3.0186 View CSV PDB
7.0 -0.8497 2.8844 View CSV PDB
7.5 -0.8182 2.7782 View CSV PDB
8.0 -0.7748 2.7173 View CSV PDB
8.5 -0.7221 2.7615 View CSV PDB
9.0 -0.6571 2.8059 View CSV PDB