Project name: d5abd814ffaf914

Status: done

Started: 2025-12-26 12:01:02
Chain sequence(s) A: HMEEIALPIRAVQQAGDGSRFVWKVSGDSVVRTAVATGRLVNNAVTITAGIQAGDRIVTDGMQKIGQGSK
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                                          (00:01:28)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d5abd814ffaf914/tmp/folded.pdb                (00:01:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:46)
Show buried residues
Minimal score value
-3.0454
Maximal score value
0.6035
Average score
-1.0707
Total score value
-74.947
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 -1.0801
2 M A -0.4324
3 E A -1.9019
4 E A -1.4478
5 I A -0.4067
6 A A 0.0326
7 L A 0.3928
8 P A -0.3466
9 I A 0.2121
10 R A -1.7475
11 A A 0.0000
12 V A -0.4735
13 Q A -1.5174
14 Q A -2.1622
15 A A -1.7723
16 G A -1.8693
17 D A -2.5148
18 G A -1.9734
19 S A -1.6464
20 R A -1.6355
21 F A -1.0158
22 V A 0.0000
23 W A -0.2767
24 K A -0.6960
25 V A -0.8592
26 S A -0.8360
27 G A -1.4542
28 D A -1.9923
29 S A -0.7449
30 V A -0.1407
31 V A 0.1756
32 R A -1.2725
33 T A -0.6340
34 A A -0.6627
35 V A 0.0000
36 A A -0.2497
37 T A -0.3530
38 G A -0.8104
39 R A -1.2332
40 L A 0.6035
41 V A 0.2190
42 N A -1.1710
43 N A -1.2623
44 A A -0.2659
45 V A 0.0000
46 T A 0.0000
47 I A 0.0000
48 T A -0.7328
49 A A -0.3698
50 G A -0.5143
51 I A -0.8618
52 Q A -1.8157
53 A A -1.3332
54 G A -1.2966
55 D A -1.7117
56 R A -2.0934
57 I A -0.7337
58 V A -0.6260
59 T A -1.2548
60 D A -2.4427
61 G A -1.7749
62 M A -1.8653
63 Q A -2.6265
64 K A -3.0454
65 I A -1.9193
66 G A -1.9418
67 Q A -2.6231
68 G A -2.2854
69 S A -1.7981
70 K A -2.0580
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 -1.0004 0.9878 View CSV PDB
4.5 -1.0646 0.9524 View CSV PDB
5.0 -1.1328 0.9372 View CSV PDB
5.5 -1.1956 0.9226 View CSV PDB
6.0 -1.2435 0.9112 View CSV PDB
6.5 -1.2718 0.9044 View CSV PDB
7.0 -1.2846 0.9014 View CSV PDB
7.5 -1.2879 0.9003 View CSV PDB
8.0 -1.2824 0.9 View CSV PDB
8.5 -1.2662 0.8999 View CSV PDB
9.0 -1.2394 0.8998 View CSV PDB