Project name: ac3f4eac8e74453

Status: done

Started: 2026-02-02 20:16:31
Chain sequence(s) H: DAALAEYQRIVNALREARVREEVEELEKEAEEKAKEGKEKMLAALTRRRRLRVLAASYRGPEAADRELRRAREEEQKKLAEYNAA
input PDB
Selected Chain(s) H
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]                                                (00:00:12)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:12)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with H chain(s) selected             (00:00:12)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:12)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:13)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:13)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:10)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ac3f4eac8e74453/tmp/folded.pdb                (00:04:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:46)
Show buried residues
Minimal score value
-5.4513
Maximal score value
1.1562
Average score
-2.1988
Total score value
-186.8952
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 D H -1.4854
2 A H -0.7113
3 A H -0.3751
4 L H 0.4750
5 A H -0.6728
6 E H -1.3482
7 Y H 0.6417
8 Q H -0.6419
9 R H -1.5427
10 I H 1.1562
11 V H 0.7970
12 N H -0.7643
13 A H -0.1075
14 L H 0.0669
15 R H -1.4557
16 E H 0.0000
17 A H -2.2103
18 R H -3.6606
19 V H 0.0000
20 R H -4.6447
21 E H -5.2096
22 E H -5.1755
23 V H 0.0000
24 E H -5.4513
25 E H -5.3020
26 L H -4.8422
27 E H -5.2414
28 K H -5.1035
29 E H -4.4576
30 A H 0.0000
31 E H -4.8054
32 E H -4.9409
33 K H -4.4558
34 A H -3.5590
35 K H -3.9547
36 E H -4.0851
37 G H -2.8718
38 K H -2.5019
39 E H -2.7162
40 K H -3.1416
41 M H 0.0000
42 L H -1.1284
43 A H -1.1564
44 A H 0.0000
45 L H 0.0000
46 T H -1.5023
47 R H -2.3337
48 R H 0.0000
49 R H 0.0000
50 R H -2.2358
51 L H -1.9237
52 R H -1.6592
53 V H -1.3501
54 L H -0.2974
55 A H 0.0000
56 A H 0.0000
57 S H -1.3055
58 Y H -1.0417
59 R H -2.4952
60 G H -1.8236
61 P H -2.1932
62 E H -3.3319
63 A H -2.5126
64 A H -2.6336
65 D H -3.8575
66 R H -4.0492
67 E H -3.3946
68 L H -3.2618
69 R H -4.6063
70 R H -4.5400
71 A H 0.0000
72 R H -4.8142
73 E H -5.0955
74 E H -4.2852
75 E H 0.0000
76 Q H -3.7656
77 K H -4.1901
78 K H -3.0792
79 L H -2.3750
80 A H -2.2795
81 E H -2.7424
82 Y H -1.6799
83 N H -1.9101
84 A H -1.0972
85 A H -0.6484
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -2.4317 2.0781 View CSV PDB
4.5 -2.617 1.8813 View CSV PDB
5.0 -2.8751 1.6301 View CSV PDB
5.5 -3.1619 1.3466 View CSV PDB
6.0 -3.424 1.0564 View CSV PDB
6.5 -3.612 0.8621 View CSV PDB
7.0 -3.7008 0.7934 View CSV PDB
7.5 -3.7069 0.7579 View CSV PDB
8.0 -3.6666 0.7436 View CSV PDB
8.5 -3.6041 0.7383 View CSV PDB
9.0 -3.5281 0.7351 View CSV PDB