Project name: de4b08c117681f9

Status: done

Started: 2025-10-25 22:58:14
Chain sequence(s) A: RATFSCRASQSVSSYLAWYQQKPGQAPRLLIYDASNRATGIPARFSGSGSGTDFTLTISSLEPEDFAVYYCQQRSNWPSITFGQGTRLEIK
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                                          (00:01:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/de4b08c117681f9/tmp/folded.pdb                (00:01:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:51)
Show buried residues
Minimal score value
-2.9169
Maximal score value
1.1625
Average score
-0.7025
Total score value
-63.9282
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 R A -1.8580
2 A A -0.7518
3 T A -0.5475
4 F A 0.0000
5 S A -0.9977
6 C A -1.6285
7 R A -2.8645
8 A A -1.8234
9 S A -1.5020
10 Q A -1.9196
11 S A -1.4074
12 V A 0.0000
13 S A -0.7028
14 S A -0.5367
15 Y A 0.1725
16 L A 0.0000
17 A A 0.0000
18 W A 0.0000
19 Y A -0.0393
20 Q A -0.8787
21 Q A -1.3815
22 K A -1.7404
23 P A -1.0373
24 G A -1.3170
25 Q A -1.8648
26 A A -1.2238
27 P A -1.2878
28 R A -1.5958
29 L A -0.3550
30 L A 0.0000
31 I A 0.0000
32 Y A 0.0097
33 D A -0.9083
34 A A 0.0000
35 S A -1.0173
36 N A -1.4783
37 R A -1.4464
38 A A 0.0000
39 T A -0.5361
40 G A -0.5128
41 I A -0.4237
42 P A -0.3144
43 A A -0.3257
44 R A -0.5411
45 F A 0.0000
46 S A -0.6283
47 G A 0.0000
48 S A -0.9666
49 G A -1.3756
50 S A -1.2306
51 G A -1.2888
52 T A -2.1288
53 D A -2.9169
54 F A 0.0000
55 T A -0.9232
56 L A 0.0000
57 T A -0.4882
58 I A 0.0000
59 S A -0.9250
60 S A -0.8624
61 L A -0.6874
62 E A -1.7847
63 P A -1.2294
64 E A -1.9738
65 D A 0.0000
66 F A -0.1946
67 A A 0.0000
68 V A -0.9926
69 Y A 0.0000
70 Y A -0.1758
71 C A 0.1560
72 Q A 0.0000
73 Q A 0.1299
74 R A -0.3923
75 S A -0.5827
76 N A -0.8070
77 W A 0.3977
78 P A 0.1627
79 S A 0.0887
80 I A 1.0302
81 T A 0.7260
82 F A 1.1625
83 G A -0.3204
84 Q A -1.1589
85 G A -0.8649
86 T A -1.3677
87 R A -2.1616
88 L A -0.8889
89 E A -1.2773
90 I A 0.5392
91 K A -1.1435
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 -0.5269 3.5644 View CSV PDB
4.5 -0.5765 3.5644 View CSV PDB
5.0 -0.6371 3.5644 View CSV PDB
5.5 -0.6995 3.5644 View CSV PDB
6.0 -0.7555 3.5644 View CSV PDB
6.5 -0.7983 3.5643 View CSV PDB
7.0 -0.826 3.5643 View CSV PDB
7.5 -0.8427 3.5643 View CSV PDB
8.0 -0.853 3.5643 View CSV PDB
8.5 -0.8581 3.5642 View CSV PDB
9.0 -0.8566 3.5639 View CSV PDB