Project name: a98ef75acfe6457

Status: done

Started: 2026-01-29 22:09:50
Chain sequence(s) A: MGILKLQVFLIVLSVALNHLKATPIESHQVEKRKCNTATCATQRLANFLVHSSNNFGAILSSTNVGSNTYGKRNAVEVLKREPLNYLPL
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.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:26)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a98ef75acfe6457/tmp/folded.pdb                (00:01:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:06)
Show buried residues
Minimal score value
-3.7652
Maximal score value
4.6286
Average score
0.0643
Total score value
5.7202
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 1.5866
2 G A 1.0482
3 I A 2.7820
4 L A 2.5697
5 K A 1.0456
6 L A 2.6615
7 Q A 2.3258
8 V A 3.6282
9 F A 4.4621
10 L A 3.8482
11 I A 4.5234
12 V A 4.6286
13 L A 3.4661
14 S A 2.7958
15 V A 2.5844
16 A A 1.7370
17 L A 1.5209
18 N A -0.4769
19 H A -0.5716
20 L A 0.5277
21 K A -1.2482
22 A A -0.2422
23 T A -0.1301
24 P A -0.0894
25 I A 0.7995
26 E A -1.4685
27 S A -1.2041
28 H A -1.6092
29 Q A -1.8015
30 V A -0.6008
31 E A -2.8636
32 K A -3.5383
33 R A -3.7652
34 K A -3.2624
35 C A -1.4289
36 N A -1.6920
37 T A -0.6554
38 A A -0.2752
39 T A -0.5662
40 C A -0.8427
41 A A -0.8593
42 T A -0.6795
43 Q A -1.5243
44 R A -1.4258
45 L A 0.7160
46 A A 0.1883
47 N A -0.4163
48 F A 1.4058
49 L A 1.5837
50 V A 1.4799
51 H A 0.0755
52 S A 0.0000
53 S A -0.3693
54 N A -1.3928
55 N A -0.5977
56 F A 0.7571
57 G A 0.1028
58 A A 0.7427
59 I A 2.2675
60 L A 2.2235
61 S A 0.8042
62 S A 0.1319
63 T A -0.2435
64 N A -0.9592
65 V A 0.2266
66 G A -0.4976
67 S A -1.5738
68 N A -1.8460
69 T A -0.3754
70 Y A 0.2167
71 G A -1.3509
72 K A -2.5611
73 R A -2.7244
74 N A -2.0536
75 A A -0.7782
76 V A -0.4588
77 E A -2.6226
78 V A -1.3809
79 L A -0.8484
80 K A -2.5924
81 R A -3.1133
82 E A -2.1849
83 P A -0.6028
84 L A 1.0778
85 N A 0.0972
86 Y A 1.6536
87 L A 2.2642
88 P A 1.5009
89 L A 2.0282
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 0.0955 6.5794 View CSV PDB
4.5 0.0604 6.5844 View CSV PDB
5.0 0.0178 6.5988 View CSV PDB
5.5 -0.0103 6.6353 View CSV PDB
6.0 -0.0026 6.7071 View CSV PDB
6.5 0.0471 6.8118 View CSV PDB
7.0 0.1293 6.935 View CSV PDB
7.5 0.2296 7.0656 View CSV PDB
8.0 0.3377 7.1985 View CSV PDB
8.5 0.4481 7.3314 View CSV PDB
9.0 0.558 7.462 View CSV PDB