Project name: 74b17d2fc34ee5e

Status: done

Started: 2026-06-24 21:37:17
Chain sequence(s) A: MDFTERLDRLVKFAKEIAKFFKESGDPDFANSVDNVLGHYENIRKAFKHGDPARAMDHVSNHVGSLDSIQTSFKQTGNPEIATRFQELTQEVRELFAFLGMDFTERLDRLVKYAKEIAKWYKESGDPDFANSVDNVLGHLENIRKAFKHGDPARAMDHVSNVVGSLDSIQTSFKQTGNPEIATRWQELTQEVRELYAYLG
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:57)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/74b17d2fc34ee5e/tmp/folded.pdb                (00:02:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:41)
Show buried residues
Minimal score value
-3.6198
Maximal score value
1.463
Average score
-1.5007
Total score value
-150.0738
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 M A -0.2261
2 D A -1.7967
3 F A 0.0000
4 T A -1.8147
5 E A -2.2540
6 R A -2.0620
7 L A 0.0000
8 D A -2.3828
9 R A -2.7045
10 L A 0.0000
11 V A 0.0000
12 K A -2.9408
13 F A -2.1365
14 A A 0.0000
15 K A -3.4761
16 E A -2.9307
17 I A 0.0000
18 A A 0.0000
19 K A -3.1707
20 F A -1.1218
21 F A 0.0000
22 K A -3.4402
23 E A -2.8876
24 S A -1.8175
25 G A -2.0045
26 D A -2.1940
27 P A -2.5506
28 D A -2.8518
29 F A -1.7803
30 A A 0.0000
31 N A -3.1461
32 S A -2.0502
33 V A 0.0000
34 D A -3.5221
35 N A -2.5340
36 V A 0.0000
37 L A -2.0576
38 G A -1.7880
39 H A -1.9467
40 Y A 0.0000
41 E A -2.2504
42 N A -2.5280
43 I A 0.0000
44 R A -2.7726
45 K A -3.6198
46 A A 0.0000
47 F A -2.2005
48 K A -3.0361
49 H A -2.7826
50 G A -2.0151
51 D A -2.0114
52 P A -1.5825
53 A A -1.5175
54 R A -3.0230
55 A A 0.0000
56 M A -1.4880
57 D A -2.8572
58 H A -2.3368
59 V A 0.0000
60 S A -1.6401
61 N A -1.9283
62 H A 0.0000
63 V A -1.0324
64 G A -1.2661
65 S A -1.2431
66 L A 0.0000
67 D A -2.1522
68 S A -1.2285
69 I A 0.0000
70 Q A -1.7213
71 T A -1.5526
72 S A -1.3783
73 F A 0.0000
74 K A -2.6122
75 Q A -2.3105
76 T A -1.4707
77 G A -1.7874
78 N A -1.7843
79 P A -2.0616
80 E A -2.5179
81 I A 0.0000
82 A A 0.0000
83 T A -2.1429
84 R A -2.3224
85 F A 0.0000
86 Q A -2.5851
87 E A -2.4395
88 L A 0.0000
89 T A -2.3517
90 Q A -2.8618
91 E A -2.4934
92 V A 0.0000
93 R A -2.5138
94 E A -2.2425
95 L A 0.0000
96 F A 0.0845
97 A A 0.1733
98 F A 1.4630
99 L A 1.0142
100 G A 0.4419
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 -1.2031 4.4685 View CSV PDB
4.5 -1.3024 4.4041 View CSV PDB
5.0 -1.4244 4.306 View CSV PDB
5.5 -1.5476 4.1902 View CSV PDB
6.0 -1.6465 4.0748 View CSV PDB
6.5 -1.7026 3.9785 View CSV PDB
7.0 -1.7178 3.9163 View CSV PDB
7.5 -1.7059 3.8867 View CSV PDB
8.0 -1.6778 3.8755 View CSV PDB
8.5 -1.6366 3.8718 View CSV PDB
9.0 -1.5806 3.8706 View CSV PDB