Project name: 555bccfa6c0cb1d

Status: done

Started: 2025-10-25 22:46:10
Chain sequence(s) A: VSGSPGQSITISCTGTSSDVGGYNYVSWYQQHPGKAPKPMIFDVTNWPSGVSNRFSGSKYGSTASLTISGLQAEDEADYYCTSYTSNTTLFGGGTKLCSR
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                                          (00:01:06)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/555bccfa6c0cb1d/tmp/folded.pdb                (00:01:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:45)
Show buried residues
Minimal score value
-2.3632
Maximal score value
2.149
Average score
-0.51
Total score value
-51.0036
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 V A 0.6414
2 S A -0.4086
3 G A 0.0000
4 S A -1.4972
5 P A -1.5169
6 G A -1.4525
7 Q A -1.8128
8 S A -1.2070
9 I A 0.0000
10 T A -0.1619
11 I A 0.0000
12 S A -0.1912
13 C A -0.0624
14 T A -0.2606
15 G A -0.4685
16 T A -0.5857
17 S A -0.6430
18 S A -0.5540
19 D A -0.3075
20 V A 0.0000
21 G A -0.5367
22 G A -0.4618
23 Y A -0.0978
24 N A -0.7957
25 Y A 0.4381
26 V A 0.0000
27 S A 0.0000
28 W A 0.0000
29 Y A -0.1746
30 Q A 0.0000
31 Q A -1.7506
32 H A -2.0087
33 P A -1.3592
34 G A -1.5279
35 K A -2.3632
36 A A -1.4640
37 P A -1.4450
38 K A -1.6967
39 P A -0.3444
40 M A 0.0000
41 I A 0.0000
42 F A 0.5281
43 D A -0.5722
44 V A 0.0000
45 T A -0.5402
46 N A -0.5104
47 W A -0.0265
48 P A -0.0844
49 S A -0.4994
50 G A -0.5903
51 V A -0.5685
52 S A -0.8806
53 N A -1.5517
54 R A -1.2551
55 F A 0.0000
56 S A -0.5243
57 G A 0.0000
58 S A -0.5592
59 K A -0.3856
60 Y A 0.7738
61 G A -0.0601
62 S A -0.2867
63 T A -0.1078
64 A A 0.0000
65 S A -0.1510
66 L A 0.0000
67 T A -0.3423
68 I A 0.0000
69 S A -1.1936
70 G A -1.2220
71 L A 0.0000
72 Q A -1.9499
73 A A -1.7842
74 E A -2.3409
75 D A 0.0000
76 E A -2.2836
77 A A 0.0000
78 D A -1.3194
79 Y A 0.0000
80 Y A -0.0004
81 C A 0.0000
82 T A 0.0000
83 S A 0.0000
84 Y A 0.7557
85 T A -0.1407
86 S A -0.7155
87 N A -1.2358
88 T A -0.2549
89 T A 0.7161
90 L A 1.4200
91 F A 2.1490
92 G A 0.7199
93 G A -0.0886
94 G A -0.5844
95 T A -0.8736
96 K A -1.7350
97 L A 0.0000
98 C A -1.0727
99 S A -1.6182
100 R A -2.0799
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 -0.3215 4.7526 View CSV PDB
4.5 -0.3477 4.7526 View CSV PDB
5.0 -0.3766 4.7526 View CSV PDB
5.5 -0.4009 4.7526 View CSV PDB
6.0 -0.414 4.7526 View CSV PDB
6.5 -0.4109 4.7526 View CSV PDB
7.0 -0.3919 4.7526 View CSV PDB
7.5 -0.363 4.7526 View CSV PDB
8.0 -0.3292 4.7526 View CSV PDB
8.5 -0.2924 4.7525 View CSV PDB
9.0 -0.253 4.7525 View CSV PDB