Project name: 6oo

Status: done

Started: 2026-05-10 10:49:40
Chain sequence(s) A: SPYMTPAELFALPAAQVDQYLDLTAQLQAALEALDQAAALALLQQIFATFGKLPVAVSADLSPAAQALYSQCCAQVLAAA
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                                          (00:00:32)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7f655621aae38ec/tmp/folded.pdb                (00:00:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:02)
Show buried residues
Minimal score value
-2.0796
Maximal score value
1.8574
Average score
-0.3965
Total score value
-31.7189
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 S A -0.0275
2 P A 0.1271
3 Y A 0.5575
4 M A 0.0000
5 T A 0.2669
6 P A 0.3898
7 A A 0.2897
8 E A -0.1269
9 L A 0.9334
10 F A 1.8574
11 A A 0.8234
12 L A 0.4400
13 P A -0.0406
14 A A -0.2803
15 A A -0.8650
16 Q A -1.0925
17 V A -0.4501
18 D A -2.0796
19 Q A -1.7267
20 Y A 0.0000
21 L A -0.4690
22 D A -1.8593
23 L A 0.0000
24 T A -0.6596
25 A A -0.8366
26 Q A -1.3190
27 L A 0.0000
28 Q A -1.4332
29 A A -1.2124
30 A A 0.0000
31 L A 0.0000
32 E A -2.0488
33 A A -1.0631
34 L A -0.7457
35 D A -1.4153
36 Q A -1.3975
37 A A -0.5274
38 A A -0.5009
39 A A 0.0000
40 L A -0.5432
41 A A -0.3217
42 L A -0.5619
43 L A 0.0000
44 Q A -1.1661
45 Q A -1.2472
46 I A 0.0000
47 F A -0.4909
48 A A -0.5991
49 T A -0.6647
50 F A 0.0000
51 G A -0.7280
52 K A -0.4213
53 L A 0.0000
54 P A 0.0000
55 V A 1.3597
56 A A 0.9474
57 V A 0.3131
58 S A -0.5733
59 A A -0.8480
60 D A -1.8346
61 L A 0.0000
62 S A -1.0354
63 P A -0.6522
64 A A -0.3304
65 A A 0.0000
66 Q A -1.0106
67 A A -0.4655
68 L A -0.8792
69 Y A 0.0000
70 S A -0.8555
71 Q A -1.5687
72 C A 0.0000
73 C A 0.0000
74 A A -0.5377
75 Q A -0.9303
76 V A 0.0000
77 L A 0.2155
78 A A 0.0899
79 A A -0.0173
80 A A 0.1301
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 0.7842 5.7465 View CSV PDB
4.5 0.7205 5.696 View CSV PDB
5.0 0.6438 5.633 View CSV PDB
5.5 0.56 5.5676 View CSV PDB
6.0 0.4752 5.5101 View CSV PDB
6.5 0.3948 5.47 View CSV PDB
7.0 0.3226 5.4495 View CSV PDB
7.5 0.2596 5.4413 View CSV PDB
8.0 0.2061 5.4385 View CSV PDB
8.5 0.1636 5.4376 View CSV PDB
9.0 0.136 5.4373 View CSV PDB