Project name: 9bc76c373e915cb

Status: done

Started: 2025-10-25 21:32:08
Chain sequence(s) A: LSCRASQSVSSNLAWYQQRPGQAPRLLIYGASTRATGIPARFSGSGSGTEFTLTISSLQSEDFAVYYCQHYNNWPPWTFGQGTKVEIK
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/9bc76c373e915cb/tmp/folded.pdb                (00:01:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:51)
Show buried residues
Minimal score value
-2.8254
Maximal score value
1.6221
Average score
-0.5134
Total score value
-45.1785
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 L A 0.2343
2 S A -0.7514
3 C A -1.3386
4 R A -2.8254
5 A A -1.7492
6 S A -1.4748
7 Q A -1.9045
8 S A -1.6195
9 V A 0.0000
10 S A -1.1368
11 S A -0.7802
12 N A -0.7602
13 L A 0.0000
14 A A 0.0000
15 W A 0.0000
16 Y A 0.4013
17 Q A 0.0000
18 Q A -1.1347
19 R A -1.6178
20 P A -1.0509
21 G A -1.3395
22 Q A -1.8443
23 A A -1.0477
24 P A -0.8603
25 R A -0.7845
26 L A 0.2523
27 L A 0.0000
28 I A 0.0000
29 Y A 0.4143
30 G A -0.2615
31 A A 0.0000
32 S A -0.5113
33 T A -0.3929
34 R A -0.7344
35 A A -0.3313
36 T A -0.3551
37 G A -0.4656
38 I A -0.3234
39 P A -0.2944
40 A A -0.3155
41 R A -0.2944
42 F A 0.0000
43 S A -0.3612
44 G A 0.0000
45 S A -0.6836
46 G A -1.2658
47 S A -1.2982
48 G A -1.4602
49 T A -2.0862
50 E A -2.7567
51 F A 0.0000
52 T A -0.7362
53 L A 0.0000
54 T A 0.1273
55 I A 0.3589
56 S A -0.0125
57 S A 0.2070
58 L A 0.8807
59 Q A -0.7569
60 S A -1.0923
61 E A -1.9650
62 D A 0.0000
63 F A -0.8283
64 A A 0.0000
65 V A -0.9288
66 Y A 0.0000
67 Y A 0.1631
68 C A 0.0000
69 Q A 0.0000
70 H A 0.1756
71 Y A 0.3976
72 N A -0.7503
73 N A -0.7427
74 W A 0.6023
75 P A 0.2275
76 P A 0.4334
77 W A 1.3737
78 T A 1.1377
79 F A 1.6221
80 G A -0.1702
81 Q A -1.0517
82 G A -0.6856
83 T A -1.1426
84 K A -2.0323
85 V A -0.8691
86 E A -1.4771
87 I A 0.4137
88 K A -1.1477
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 -0.2106 6.3741 View CSV PDB
4.5 -0.2427 6.3755 View CSV PDB
5.0 -0.2838 6.3793 View CSV PDB
5.5 -0.3252 6.3879 View CSV PDB
6.0 -0.3571 6.4008 View CSV PDB
6.5 -0.3702 6.4133 View CSV PDB
7.0 -0.3627 6.4211 View CSV PDB
7.5 -0.3416 6.4245 View CSV PDB
8.0 -0.3144 6.4256 View CSV PDB
8.5 -0.2851 6.4259 View CSV PDB
9.0 -0.2554 6.4254 View CSV PDB