Project name: bb2516becacb377

Status: done

Started: 2025-05-11 22:38:44
Chain sequence(s) A: AYVPSDPWTTLTPDSTYKGGLTDYASTFGIAVIPITTSVSTVSTGAATSTSAKTTATTTSKAKAYVPSDPWTTLTPDSTYKGGLTDYASTFGIAVIPITTSVSTVSTGAATSTSAKTTATTTSKAKR
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 partially or entirely disordered. Average 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                                          (00:00:34)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bb2516becacb377/tmp/folded.pdb                (00:00:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:39)
Show buried residues
Minimal score value
-3.0298
Maximal score value
3.654
Average score
0.098
Total score value
12.4438
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 A A 1.3721
2 Y A 2.1431
3 V A 1.9892
4 P A 0.3133
5 S A -0.5448
6 D A -1.6931
7 P A -0.9128
8 W A 0.2028
9 T A -0.1090
10 T A 0.1441
11 L A 0.2475
12 T A -0.4865
13 P A -1.2470
14 D A -2.1147
15 S A -1.5462
16 T A -0.7699
17 Y A -0.5435
18 K A -1.8207
19 G A -0.9798
20 G A -0.3667
21 L A 0.3160
22 T A -0.2899
23 D A -0.9276
24 Y A 0.3646
25 A A 0.1311
26 S A -0.0482
27 T A 0.2638
28 F A 0.6385
29 G A 0.3422
30 I A 1.4119
31 A A 1.7102
32 V A 2.8278
33 I A 2.8377
34 P A 2.0986
35 I A 2.8766
36 T A 1.2944
37 T A 0.8721
38 S A 0.9214
39 V A 1.9627
40 S A 1.2386
41 T A 1.0544
42 V A 1.8495
43 S A 0.4428
44 T A 0.0964
45 G A -0.2914
46 A A -0.2449
47 A A -0.1456
48 T A -0.2354
49 S A -0.3063
50 T A -0.4866
51 S A -0.7589
52 A A -0.9483
53 K A -1.7864
54 T A -0.9374
55 T A -0.5935
56 A A -0.2720
57 T A -0.1555
58 T A -0.4197
59 T A -0.7072
60 S A -1.3259
61 K A -2.2903
62 A A -1.2578
63 K A -1.5303
64 A A 0.1355
65 Y A 1.7066
66 V A 1.9895
67 P A 0.7619
68 S A -0.3549
69 D A -1.2649
70 P A 0.0910
71 W A 0.8614
72 T A 0.5006
73 T A 0.7869
74 L A 0.6904
75 T A -0.6906
76 P A -1.3232
77 D A -2.1910
78 S A -1.0382
79 T A -0.3930
80 Y A 0.4806
81 K A -1.3099
82 G A -0.7848
83 G A 0.0603
84 L A 0.9942
85 T A 0.0924
86 D A -0.3854
87 Y A 1.0596
88 A A 0.2858
89 S A 0.2015
90 T A 0.5329
91 F A 0.9664
92 G A 0.5806
93 I A 1.7073
94 A A 1.8627
95 V A 2.8792
96 I A 3.6540
97 P A 3.0636
98 I A 2.8588
99 T A 1.5786
100 T A 0.8933
101 S A 0.8800
102 V A 1.9162
103 S A 0.9768
104 T A 1.3574
105 V A 1.8863
106 S A 0.6370
107 T A 0.1080
108 G A -0.2831
109 A A -0.2339
110 A A -0.1605
111 T A -0.2415
112 S A -0.3090
113 T A -0.4795
114 S A -0.7432
115 A A -0.9409
116 K A -1.7825
117 T A -0.9297
118 T A -0.5428
119 A A -0.2513
120 T A -0.1465
121 T A -0.3857
122 T A -0.6518
123 S A -1.2688
124 K A -2.4306
125 A A -2.0779
126 K A -3.0298
127 R A -2.8382
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 0.612 5.6865 View CSV PDB
4.5 0.5623 5.6865 View CSV PDB
5.0 0.5096 5.6865 View CSV PDB
5.5 0.4637 5.6865 View CSV PDB
6.0 0.4348 5.6865 View CSV PDB
6.5 0.4278 5.6865 View CSV PDB
7.0 0.437 5.6865 View CSV PDB
7.5 0.4551 5.6865 View CSV PDB
8.0 0.4796 5.6865 View CSV PDB
8.5 0.5133 5.6865 View CSV PDB
9.0 0.56 5.6865 View CSV PDB