Project name: 24r

Status: done

Started: 2026-05-10 14:28:40
Chain sequence(s) A: AAKFNFLNGLNTTQQIAALTDYIASHPNDAEAYVLRGLAYELQKDPVKAKADYEKALELDPDNVLAKKSLALLQAEADFA
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 partially or entirely disordered. Average 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                                          (00:01:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b21213ec2d6e1c7/tmp/folded.pdb                (00:01:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:00)
Show buried residues
Minimal score value
-3.0476
Maximal score value
0.6755
Average score
-0.8813
Total score value
-70.5075
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 A A -0.8437
2 A A -1.0024
3 K A -1.8245
4 F A 0.0000
5 N A -1.6838
6 F A -0.2639
7 L A -0.9152
8 N A -1.5778
9 G A -1.2385
10 L A -0.8672
11 N A -1.6496
12 T A -0.7507
13 T A -0.7227
14 Q A -1.2348
15 Q A -0.9796
16 I A -0.4979
17 A A -0.6260
18 A A -0.5590
19 L A 0.0000
20 T A -1.0136
21 D A -1.8347
22 Y A -0.8444
23 I A 0.0000
24 A A -1.0491
25 S A -1.0891
26 H A -1.4547
27 P A -1.3382
28 N A -2.0968
29 D A -1.4104
30 A A 0.0000
31 E A -1.1388
32 A A 0.0000
33 Y A -0.5811
34 V A 0.0000
35 L A 0.1881
36 R A -0.0462
37 G A 0.0000
38 L A 0.1979
39 A A 0.0000
40 Y A -0.6246
41 E A -0.8338
42 L A 0.3078
43 Q A -1.2688
44 K A -1.9106
45 D A -1.3108
46 P A -0.6254
47 V A 0.3578
48 K A -1.4389
49 A A 0.0000
50 K A -1.4523
51 A A -1.1927
52 D A 0.0000
53 Y A 0.0000
54 E A -3.0476
55 K A -2.5020
56 A A 0.0000
57 L A -2.2291
58 E A -2.9164
59 L A -2.0276
60 D A -2.5027
61 P A -2.1842
62 D A -2.0019
63 N A -1.0149
64 V A 0.6755
65 L A 0.5075
66 A A 0.0000
67 K A -1.1763
68 K A -1.0480
69 S A 0.0000
70 L A -0.8263
71 A A -0.4816
72 L A 0.0758
73 L A -0.6557
74 Q A -1.5756
75 A A -0.8849
76 E A -1.5441
77 A A -1.2355
78 D A -1.5084
79 F A 0.3160
80 A A 0.0212
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 -0.0648 4.5784 View CSV PDB
4.5 -0.1583 4.3733 View CSV PDB
5.0 -0.2824 4.0755 View CSV PDB
5.5 -0.4159 3.7233 View CSV PDB
6.0 -0.531 3.3551 View CSV PDB
6.5 -0.6064 3.0009 View CSV PDB
7.0 -0.6356 2.6867 View CSV PDB
7.5 -0.6269 2.4213 View CSV PDB
8.0 -0.5959 2.1917 View CSV PDB
8.5 -0.5512 1.9869 View CSV PDB
9.0 -0.491 1.8143 View CSV PDB