Project name: cca564cebb1ce83

Status: done

Started: 2025-12-26 05:01:51
Chain sequence(s) A: HMTVKQISVFVENKPGKLAELTDYLNQQDIDMRALSIAEAQDFGIVRMIVDDAYKTSQVLKNAGYVVSITP
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                                          (00:01:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/cca564cebb1ce83/tmp/folded.pdb                (00:01:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:17)
Show buried residues
Minimal score value
-3.6996
Maximal score value
1.7677
Average score
-0.9538
Total score value
-67.7202
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 -0.2968
2 M A 0.8708
3 T A 0.7285
4 V A 1.4534
5 K A 0.1152
6 Q A -0.1485
7 I A 0.0000
8 S A 0.5703
9 V A 0.0000
10 F A 1.7677
11 V A 0.0000
12 E A -2.7831
13 N A -2.9368
14 K A -3.0780
15 P A -1.9269
16 G A -1.9115
17 K A -2.5357
18 L A -1.1588
19 A A -1.4635
20 E A -2.6715
21 L A 0.0000
22 T A -1.8606
23 D A -3.0853
24 Y A -2.1429
25 L A 0.0000
26 N A -3.6996
27 Q A -2.9955
28 Q A -2.8936
29 D A -3.4267
30 I A 0.0000
31 D A -3.5383
32 M A -2.1673
33 R A -2.2284
34 A A -0.6718
35 L A 0.3825
36 S A 0.2645
37 I A 0.5556
38 A A -0.1824
39 E A -1.9553
40 A A -1.7954
41 Q A -2.6878
42 D A -3.0887
43 F A -1.5405
44 G A 0.0000
45 I A 0.6363
46 V A 0.0000
47 R A 0.0771
48 M A 0.0000
49 I A -0.7274
50 V A 0.0000
51 D A -3.2418
52 D A -1.9863
53 A A -0.5247
54 Y A 0.0739
55 K A -1.2201
56 T A 0.0000
57 S A 0.0000
58 Q A -2.0012
59 V A -1.4566
60 L A 0.0000
61 K A -2.3104
62 N A -2.2630
63 A A -1.1627
64 G A -1.0132
65 Y A 0.2496
66 V A 1.7367
67 V A 0.8031
68 S A 0.4981
69 I A 0.2971
70 T A -0.0859
71 P A 0.0639
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 -0.3044 3.8259 View CSV PDB
4.5 -0.4277 3.7254 View CSV PDB
5.0 -0.574 3.5936 View CSV PDB
5.5 -0.7192 3.4516 View CSV PDB
6.0 -0.8417 3.3217 View CSV PDB
6.5 -0.9308 3.2252 View CSV PDB
7.0 -0.9897 3.1701 View CSV PDB
7.5 -1.028 3.1458 View CSV PDB
8.0 -1.052 3.1368 View CSV PDB
8.5 -1.0603 3.1338 View CSV PDB
9.0 -1.0476 3.1328 View CSV PDB