Project name: 29dfe2f483343c8

Status: done

Started: 2025-12-26 12:02:47
Chain sequence(s) A: HMYLPDALELLKSDFPEGYELIRDYFLREDKVTMWYLVEKYGLSIDVVRYRIKIAKQKLKEYTQGWIN
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:07)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/29dfe2f483343c8/tmp/folded.pdb                (00:01:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:30)
Show buried residues
Minimal score value
-3.248
Maximal score value
1.6683
Average score
-0.788
Total score value
-53.5843
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 -0.6177
2 M A -0.0943
3 Y A 1.1161
4 L A 0.6539
5 P A -0.2777
6 D A -1.1287
7 A A 0.0000
8 L A -1.1568
9 E A -2.5144
10 L A -1.4539
11 L A 0.0000
12 K A -2.5632
13 S A -1.9235
14 D A -2.3683
15 F A -1.5258
16 P A -1.6568
17 E A -1.5146
18 G A 0.0000
19 Y A -1.4121
20 E A -0.7560
21 L A 0.0000
22 I A 0.0000
23 R A -0.1780
24 D A 0.0000
25 Y A 0.2103
26 F A 0.5994
27 L A 0.2039
28 R A -1.7470
29 E A -2.9102
30 D A -3.2480
31 K A -2.6144
32 V A -0.8020
33 T A 0.4005
34 M A 0.2475
35 W A 1.0336
36 Y A 0.2947
37 L A 0.0000
38 V A -0.6000
39 E A -1.8027
40 K A -1.6515
41 Y A -0.8317
42 G A -0.9285
43 L A -0.3050
44 S A -0.3936
45 I A -0.4627
46 D A -1.5466
47 V A -0.4054
48 V A 0.0000
49 R A -1.9203
50 Y A -0.3774
51 R A -0.9341
52 I A -1.3534
53 K A -1.9215
54 I A -1.0288
55 A A 0.0000
56 K A -2.1335
57 Q A -2.0314
58 K A -1.9238
59 L A 0.0000
60 K A -2.3800
61 E A -1.3467
62 Y A 0.0000
63 T A -0.9140
64 Q A -1.1116
65 G A -0.2887
66 W A 1.0570
67 I A 1.6683
68 N A -0.0132
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 -0.5512 3.9726 View CSV PDB
4.5 -0.6718 3.9634 View CSV PDB
5.0 -0.8113 3.9508 View CSV PDB
5.5 -0.9463 3.9369 View CSV PDB
6.0 -1.0502 3.9237 View CSV PDB
6.5 -1.1011 3.9135 View CSV PDB
7.0 -1.0984 3.9076 View CSV PDB
7.5 -1.0603 3.905 View CSV PDB
8.0 -1.0015 3.9041 View CSV PDB
8.5 -0.9247 3.9266 View CSV PDB
9.0 -0.8285 3.9842 View CSV PDB