Project name: 37c93c6a107e4d5

Status: done

Started: 2025-04-07 12:27:20
Chain sequence(s) A: EEIEKLYKESLEYLNKTRDKLKEEGYTEKYIAVDAFIKKIEEKIKEGKILESSEDMKNYGTNLFEQSKKEGKKEISELLEKFIKSVDKLIEELKKK
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:04:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/37c93c6a107e4d5/tmp/folded.pdb                (00:04:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:52)
Show buried residues
Minimal score value
-4.7081
Maximal score value
1.0217
Average score
-2.0539
Total score value
-197.171
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 E A -3.4583
2 E A -3.5688
3 I A 0.0000
4 E A -4.1468
5 K A -4.2286
6 L A 0.0000
7 Y A 0.0000
8 K A -3.6157
9 E A -2.8815
10 S A 0.0000
11 L A -1.7692
12 E A -2.6919
13 Y A -2.0172
14 L A 0.0000
15 N A -1.8601
16 K A -2.1235
17 T A 0.0000
18 R A -1.9751
19 D A -3.2291
20 K A -3.3550
21 L A 0.0000
22 K A -3.8854
23 E A -4.1098
24 E A -3.6479
25 G A -2.7894
26 Y A -1.7673
27 T A -1.4820
28 E A -1.5457
29 K A -0.9618
30 Y A -1.0481
31 I A 1.0217
32 A A 0.3369
33 V A 0.0000
34 D A -0.6127
35 A A -0.4412
36 F A -0.9656
37 I A 0.0000
38 K A -3.1995
39 K A -3.2095
40 I A 0.0000
41 E A -3.5402
42 E A -4.5611
43 K A -3.9581
44 I A -3.0771
45 K A -3.7032
46 E A -3.7573
47 G A -2.6342
48 K A -2.7304
49 I A -1.2433
50 L A -1.4393
51 E A -2.5692
52 S A 0.0000
53 S A 0.0000
54 E A -2.7685
55 D A -2.3374
56 M A 0.0000
57 K A -2.5968
58 N A -2.3201
59 Y A -1.2422
60 G A 0.0000
61 T A -1.6788
62 N A -2.1318
63 L A 0.0000
64 F A -2.4556
65 E A -3.3602
66 Q A -3.2521
67 S A 0.0000
68 K A -4.7081
69 K A -4.3190
70 E A -4.0801
71 G A -3.4502
72 K A -3.6293
73 K A -4.0853
74 E A -3.6875
75 I A 0.0000
76 S A 0.0000
77 E A -3.4983
78 L A 0.0000
79 L A 0.0000
80 E A -2.6605
81 K A -2.4620
82 F A 0.0000
83 I A -1.9113
84 K A -2.9430
85 S A 0.0000
86 V A 0.0000
87 D A -3.1830
88 K A -2.9638
89 L A 0.0000
90 I A -2.6324
91 E A -3.7588
92 E A -3.2403
93 L A -2.6268
94 K A -3.5945
95 K A -3.8319
96 K A -3.3199
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 -2.1579 2.1054 View CSV PDB
4.5 -2.3222 1.9732 View CSV PDB
5.0 -2.5391 1.8149 View CSV PDB
5.5 -2.7543 1.6641 View CSV PDB
6.0 -2.903 1.5575 View CSV PDB
6.5 -2.934 1.5235 View CSV PDB
7.0 -2.8405 1.5583 View CSV PDB
7.5 -2.6598 1.6334 View CSV PDB
8.0 -2.436 1.726 View CSV PDB
8.5 -2.1937 1.8265 View CSV PDB
9.0 -1.9424 1.9327 View CSV PDB