Project name: 89d306a130acac

Status: done

Started: 2025-12-26 14:12:44
Chain sequence(s) A: HMQVTIKNTGTVTADRLNVRQQPSTSSTILGVLEKNTTVKIVDETESWYKIMYKNDYAFVSKNYIILG
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.         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:57)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/89d306a130acac/tmp/folded.pdb                 (00:01:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:36)
Show buried residues
Minimal score value
-4.1331
Maximal score value
2.1002
Average score
-0.9007
Total score value
-61.2481
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 -0.6974
2 M A 0.2247
3 Q A -0.4165
4 V A 0.5428
5 T A -0.1207
6 I A -0.4045
7 K A -1.9706
8 N A -1.3030
9 T A -0.4678
10 G A 0.0000
11 T A -0.1781
12 V A 0.0000
13 T A -1.3549
14 A A -2.5894
15 D A -3.8810
16 R A -3.4623
17 L A 0.0000
18 N A -0.2379
19 V A 0.0000
20 R A -0.2531
21 Q A -1.1985
22 Q A -1.4886
23 P A -1.4388
24 S A -0.7756
25 T A -0.4231
26 S A -0.4058
27 S A -0.4392
28 T A 0.1067
29 I A 1.2254
30 L A 0.8398
31 G A 0.6149
32 V A 0.0077
33 L A -1.7032
34 E A -3.9332
35 K A -4.1331
36 N A -2.6146
37 T A -2.0840
38 T A -0.8280
39 V A 0.0000
40 K A -1.3904
41 I A 0.0000
42 V A 0.0000
43 D A -2.1041
44 E A -2.9689
45 T A -2.0707
46 E A -2.3528
47 S A -1.6836
48 W A -1.6474
49 Y A 0.0000
50 K A -1.5088
51 I A 0.0000
52 M A -0.9499
53 Y A -1.5125
54 K A -2.5985
55 N A -2.7430
56 D A -2.6667
57 Y A -1.3038
58 A A 0.0000
59 F A 0.0000
60 V A 0.0000
61 S A -0.9531
62 K A -0.8223
63 N A -0.7439
64 Y A -0.0781
65 I A 0.0000
66 I A 2.1002
67 L A 1.6138
68 G A 0.3773
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 -0.8947 3.3068 View CSV PDB
4.5 -0.9778 3.3072 View CSV PDB
5.0 -1.0778 3.3083 View CSV PDB
5.5 -1.1724 3.3113 View CSV PDB
6.0 -1.2387 3.318 View CSV PDB
6.5 -1.2622 3.3292 View CSV PDB
7.0 -1.2463 3.3437 View CSV PDB
7.5 -1.2064 3.3596 View CSV PDB
8.0 -1.1545 3.3759 View CSV PDB
8.5 -1.0942 3.392 View CSV PDB
9.0 -1.0247 3.4068 View CSV PDB