Project name: 97555eb66fa9d8e

Status: done

Started: 2025-12-26 14:19:37
Chain sequence(s) A: HMTTGIDAVKDLDATGGDALYLDAPAQGSVKVYTADGRLFRSVNLAGGKQRIALPSGLYIVNNKKILV
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 globular. Max 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                                          (00:01:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/97555eb66fa9d8e/tmp/folded.pdb                (00:01:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:07)
Show buried residues
Minimal score value
-3.3573
Maximal score value
0.8863
Average score
-1.05
Total score value
-71.4003
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 -0.5095
2 M A 0.4399
3 T A 0.0509
4 T A 0.2028
5 G A 0.0046
6 I A 0.7310
7 D A -1.4394
8 A A -1.4728
9 V A 0.0000
10 K A -3.2115
11 D A -3.3229
12 L A -2.9143
13 D A -3.3512
14 A A 0.0000
15 T A -1.1676
16 G A -0.4610
17 G A -0.8501
18 D A -1.9824
19 A A 0.0000
20 L A 0.0000
21 Y A -1.9675
22 L A 0.0000
23 D A -3.3401
24 A A 0.0000
25 P A -1.9122
26 A A -1.6217
27 Q A -1.8664
28 G A -1.3678
29 S A -0.9867
30 V A 0.0000
31 K A -1.5573
32 V A 0.0000
33 Y A -0.7960
34 T A -0.6432
35 A A -0.8367
36 D A -2.0703
37 G A -1.6617
38 R A -1.6959
39 L A 0.2719
40 F A 0.4196
41 R A -0.8788
42 S A -1.0248
43 V A 0.0000
44 N A -1.5918
45 L A 0.0000
46 A A -1.2840
47 G A -1.7512
48 G A -1.9530
49 K A -3.3135
50 Q A -2.8428
51 R A -2.8227
52 I A 0.0000
53 A A -0.7976
54 L A 0.0000
55 P A -0.3869
56 S A -0.3393
57 G A 0.4321
58 L A 0.6066
59 Y A 0.0000
60 I A -1.4508
61 V A 0.0000
62 N A -3.3573
63 N A -3.0525
64 K A -3.3357
65 K A -2.2873
66 I A 0.0000
67 L A 0.8863
68 V A 0.0302
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.7164 3.0689 View CSV PDB
4.5 -0.8008 2.9015 View CSV PDB
5.0 -0.8924 2.7052 View CSV PDB
5.5 -0.9779 2.4972 View CSV PDB
6.0 -1.0445 2.2854 View CSV PDB
6.5 -1.0842 2.0725 View CSV PDB
7.0 -1.1015 1.8599 View CSV PDB
7.5 -1.1054 1.6497 View CSV PDB
8.0 -1.0987 1.4468 View CSV PDB
8.5 -1.0773 1.4375 View CSV PDB
9.0 -1.034 1.5919 View CSV PDB