Project name: 766cbf1af3cee14

Status: done

Started: 2026-04-21 12:28:42
Chain sequence(s) A: MVNVFNIIVTSAMRVLGNDVNNPVPYCTVQLQQPATQEPRPRPAYDLFEDPEGGCKELGARILAAVQEQYPDAAVTLTVDGKSNNDI
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]                                                (00:00:12)
[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 A chain(s) selected             (00:00:12)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:12)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average 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                                          (00:01:00)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/766cbf1af3cee14/tmp/folded.pdb                (00:01:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:22)
Show buried residues
Minimal score value
-3.4912
Maximal score value
1.8161
Average score
-0.9837
Total score value
-85.5859
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 1.6727
2 V A 1.8161
3 N A 0.5638
4 V A 0.3523
5 F A 0.0000
6 N A -0.2366
7 I A 0.0000
8 I A -0.0225
9 V A 0.0000
10 T A -0.7354
11 S A -0.7355
12 A A -0.0304
13 M A 0.6212
14 R A 0.4871
15 V A 1.0330
16 L A 0.9424
17 G A -0.2418
18 N A -1.2219
19 D A -1.0124
20 V A 0.3520
21 N A -1.1945
22 N A -1.2767
23 P A 0.0147
24 V A -0.2418
25 P A -0.6807
26 Y A -0.7323
27 C A 0.0000
28 T A -0.0537
29 V A 0.0000
30 Q A 0.0234
31 L A 0.1954
32 Q A -0.9764
33 Q A -1.2926
34 P A -1.0619
35 A A -0.5606
36 T A -1.7293
37 Q A -2.7777
38 E A -3.1973
39 P A -2.7874
40 R A -3.4912
41 P A -2.4049
42 R A -2.5176
43 P A -1.5967
44 A A -0.7471
45 Y A 0.3874
46 D A -0.7339
47 L A -0.0219
48 F A -0.7727
49 E A -2.4604
50 D A -2.7742
51 P A -2.5759
52 E A -3.0964
53 G A -2.4280
54 G A -2.4001
55 C A -2.2556
56 K A -2.6931
57 E A -2.6808
58 L A -2.0598
59 G A 0.0000
60 A A -1.2911
61 R A -2.1150
62 I A -0.7138
63 L A -0.4373
64 A A -1.1069
65 A A -1.2533
66 V A 0.0000
67 Q A -1.9380
68 E A -2.6505
69 Q A -2.2160
70 Y A -1.3528
71 P A -1.8696
72 D A -1.6993
73 A A 0.0000
74 A A 0.0953
75 V A -0.2128
76 T A -0.2613
77 L A 0.0000
78 T A -1.4274
79 V A 0.0000
80 D A -1.9484
81 G A -1.7683
82 K A -2.5106
83 S A -1.8236
84 N A -1.9210
85 N A -1.9307
86 D A -1.5488
87 I A 0.3635
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.0649 2.351 View CSV PDB
4.5 -0.1793 2.2731 View CSV PDB
5.0 -0.3231 2.1366 View CSV PDB
5.5 -0.4782 2.032 View CSV PDB
6.0 -0.6252 1.977 View CSV PDB
6.5 -0.746 1.9323 View CSV PDB
7.0 -0.8341 1.8877 View CSV PDB
7.5 -0.8961 1.8439 View CSV PDB
8.0 -0.9409 1.8023 View CSV PDB
8.5 -0.971 1.7663 View CSV PDB
9.0 -0.9846 1.7409 View CSV PDB