Project name: f87cd05dce5ab64

Status: done

Started: 2026-06-08 06:30:22
Chain sequence(s) A: SHMLEDPCTSKKVRAARTLLAKNLSFNITEDELKEVFEDALEIRLVSQDGKSKGIAYIEFKSEADAEKNLEEKQGAEIDGRSVSLYYTGEKGGTRG
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:46)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f87cd05dce5ab64/tmp/folded.pdb                (00:01:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:36)
Show buried residues
Minimal score value
-5.0478
Maximal score value
0.7109
Average score
-1.712
Total score value
-164.354
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 -0.3330
2 H A -0.6559
3 M A 0.4387
4 L A 0.6155
5 E A -1.4908
6 D A -1.7331
7 P A -0.9219
8 C A -0.9794
9 T A -1.0302
10 S A -1.8414
11 K A -2.8940
12 K A -2.9935
13 V A -2.1927
14 R A -3.2129
15 A A -2.5636
16 A A -2.8991
17 R A -2.8333
18 T A 0.0000
19 L A 0.0000
20 L A 0.5972
21 A A 0.0000
22 K A -0.7415
23 N A -1.6575
24 L A 0.0000
25 S A -0.4871
26 F A 0.5896
27 N A -0.4916
28 I A 0.0000
29 T A -1.5751
30 E A -3.0369
31 D A -3.9840
32 E A -3.2208
33 L A 0.0000
34 K A -5.0478
35 E A -4.3662
36 V A 0.0000
37 F A 0.0000
38 E A -4.2982
39 D A -3.9413
40 A A -2.8434
41 L A -1.6348
42 E A -3.2111
43 I A 0.0000
44 R A -1.6014
45 L A 0.2484
46 V A -0.4016
47 S A -1.9097
48 Q A -3.3778
49 D A -3.2236
50 G A -2.8193
51 K A -3.0940
52 S A -1.9275
53 K A -2.4790
54 G A 0.0000
55 I A 0.0000
56 A A 0.0000
57 Y A -0.1363
58 I A 0.0000
59 E A -2.1776
60 F A 0.0000
61 K A -2.9724
62 S A -2.9389
63 E A -3.5278
64 A A -2.6593
65 D A -3.5500
66 A A 0.0000
67 E A -3.8671
68 K A -4.3687
69 N A 0.0000
70 L A -2.8194
71 E A -4.2172
72 E A -4.1125
73 K A -3.4514
74 Q A -2.9373
75 G A 0.0000
76 A A -2.0972
77 E A -2.5541
78 I A -1.5151
79 D A -1.4404
80 G A -1.5745
81 R A -2.2335
82 S A -2.1231
83 V A 0.0000
84 S A -1.0810
85 L A 0.0000
86 Y A 0.7109
87 Y A -0.5867
88 T A -1.4603
89 G A -2.6146
90 E A -3.0195
91 K A -2.7604
92 G A -1.7819
93 G A -1.9444
94 T A -1.4279
95 R A -2.2176
96 G A -1.4402
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 -1.6958 2.1398 View CSV PDB
4.5 -1.8321 2.1262 View CSV PDB
5.0 -2.0154 2.1209 View CSV PDB
5.5 -2.2101 2.1364 View CSV PDB
6.0 -2.3707 2.1894 View CSV PDB
6.5 -2.4613 2.2858 View CSV PDB
7.0 -2.4723 2.4137 View CSV PDB
7.5 -2.4221 2.5579 View CSV PDB
8.0 -2.3368 2.7107 View CSV PDB
8.5 -2.232 2.8695 View CSV PDB
9.0 -2.1123 3.0311 View CSV PDB