Project name: e86218cd0bf1b0f

Status: done

Started: 2025-12-26 05:02:31
Chain sequence(s) A: HMHNDQKEKFYHALHYLNPREQQILMMRYGLIGHEELTQKDVAEILGISQSYISRLEKKIIRKLRNKLKDD
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                                          (00:02:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e86218cd0bf1b0f/tmp/folded.pdb                (00:02:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:02)
Show buried residues
Minimal score value
-4.0308
Maximal score value
1.6502
Average score
-1.4782
Total score value
-104.9551
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 -1.1007
2 M A -0.6349
3 H A -2.1830
4 N A -2.9225
5 D A -3.6463
6 Q A -3.3972
7 K A -3.4336
8 E A -3.3431
9 K A -2.8563
10 F A -1.6059
11 Y A -0.8392
12 H A -1.5507
13 A A 0.0000
14 L A 0.0000
15 H A -0.7519
16 Y A 0.2151
17 L A 0.0000
18 N A -1.6015
19 P A -1.7613
20 R A -2.4091
21 E A 0.0000
22 Q A -1.3229
23 Q A -1.1653
24 I A 0.0000
25 L A 0.0000
26 M A -0.2764
27 M A 0.0000
28 R A -1.0917
29 Y A -0.1144
30 G A -1.1020
31 L A 0.4166
32 I A 1.6502
33 G A -0.2683
34 H A -1.2145
35 E A -2.5650
36 E A -2.6365
37 L A -1.4616
38 T A -1.6991
39 Q A -1.9581
40 K A -2.5248
41 D A -2.0126
42 V A 0.0000
43 A A 0.0000
44 E A -1.6575
45 I A 0.8688
46 L A 0.1114
47 G A -0.2243
48 I A 0.1736
49 S A -0.6998
50 Q A -1.9241
51 S A -0.7969
52 Y A 0.0363
53 I A 0.0000
54 S A -1.7599
55 R A -2.5446
56 L A -2.0065
57 E A 0.0000
58 K A -3.3383
59 K A -3.6746
60 I A 0.0000
61 I A -2.2753
62 R A -3.7926
63 K A -2.9307
64 L A 0.0000
65 R A -3.4170
66 N A -3.9718
67 K A -3.3157
68 L A -3.2855
69 K A -3.8740
70 D A -4.0308
71 D A -3.4568
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 -1.9924 2.7407 View CSV PDB
4.5 -2.0899 2.7059 View CSV PDB
5.0 -2.2056 2.6611 View CSV PDB
5.5 -2.3084 2.6201 View CSV PDB
6.0 -2.365 2.5933 View CSV PDB
6.5 -2.3597 2.5808 View CSV PDB
7.0 -2.3069 2.5762 View CSV PDB
7.5 -2.2323 2.5748 View CSV PDB
8.0 -2.1493 2.5743 View CSV PDB
8.5 -2.0574 2.574 View CSV PDB
9.0 -1.9526 2.5734 View CSV PDB