Project name: 918e116b0b7de68

Status: done

Started: 2025-12-26 07:22:23
Chain sequence(s) A: HMRSISAAARNLFTSTSNISKLISNLEEELGYTIFNRTANGLVPTAPGREFIMHATTILKEYGENEHL
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.         (00:00:02)
[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                                          (00:01:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/918e116b0b7de68/tmp/folded.pdb                (00:01:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:47)
Show buried residues
Minimal score value
-3.3291
Maximal score value
1.6484
Average score
-0.8401
Total score value
-57.1243
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 -1.2088
2 M A -0.5606
3 R A -1.8062
4 S A -1.0718
5 I A -0.5837
6 S A -0.7337
7 A A -0.8188
8 A A -0.4200
9 A A 0.0000
10 R A -1.2901
11 N A -0.7978
12 L A 1.2430
13 F A 1.5907
14 T A 0.5031
15 S A -0.2541
16 T A -0.3366
17 S A -0.6657
18 N A -0.7018
19 I A 0.0000
20 S A -0.6240
21 K A -1.3814
22 L A -0.0279
23 I A -0.3992
24 S A -1.2832
25 N A -2.0477
26 L A -1.1194
27 E A -1.5560
28 E A -2.8238
29 E A -2.7037
30 L A -1.0895
31 G A -1.2734
32 Y A -0.2573
33 T A -0.4854
34 I A 0.0000
35 F A -0.5945
36 N A -1.5633
37 R A -2.2933
38 T A -1.3509
39 A A -0.9920
40 N A -1.7220
41 G A -1.5114
42 L A 0.0000
43 V A -0.0147
44 P A -0.4082
45 T A 0.0000
46 A A -0.8967
47 P A -0.9904
48 G A 0.0000
49 R A -2.1517
50 E A -2.3656
51 F A -0.8358
52 I A -0.1471
53 M A -0.2085
54 H A -0.4202
55 A A 0.3291
56 T A 0.5189
57 T A 0.4889
58 I A 1.6484
59 L A 1.0171
60 K A -1.5981
61 E A -2.0819
62 Y A -0.6318
63 G A -1.9207
64 E A -3.3291
65 N A -3.0166
66 E A -2.9818
67 H A -1.9436
68 L A -0.1720
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 -0.8458 3.2947 View CSV PDB
4.5 -0.9142 3.2947 View CSV PDB
5.0 -1.0137 3.2947 View CSV PDB
5.5 -1.1222 3.2947 View CSV PDB
6.0 -1.2128 3.2947 View CSV PDB
6.5 -1.2681 3.2947 View CSV PDB
7.0 -1.283 3.2947 View CSV PDB
7.5 -1.264 3.2947 View CSV PDB
8.0 -1.2238 3.2947 View CSV PDB
8.5 -1.1739 3.2947 View CSV PDB
9.0 -1.121 3.2947 View CSV PDB