Project name: 55c3a283d4ad39d

Status: done

Started: 2025-05-11 22:43:57
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                                          (00:00:36)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/55c3a283d4ad39d/tmp/folded.pdb                (00:00:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:41)
Show buried residues
Minimal score value
-3.0311
Maximal score value
3.7117
Average score
0.2263
Total score value
28.7413
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 1.1605
2 Y A 2.1343
3 V A 2.0517
4 P A 0.5982
5 S A -0.4138
6 D A -1.4945
7 P A -0.4207
8 W A 0.6111
9 T A 0.3512
10 T A 0.7172
11 L A 0.9178
12 T A -0.2436
13 P A -0.8506
14 D A -1.7908
15 S A -1.0726
16 T A -0.3682
17 Y A 0.1882
18 K A -1.2332
19 G A -0.7315
20 G A -0.0920
21 L A 0.9541
22 T A -0.0717
23 D A -0.7776
24 Y A 0.9407
25 A A 0.3152
26 S A 0.3431
27 T A 0.8999
28 F A 1.9533
29 G A 1.5786
30 I A 2.8454
31 A A 2.7772
32 V A 3.3607
33 I A 3.4052
34 P A 2.3725
35 I A 2.5145
36 T A 1.3508
37 T A 0.7988
38 S A 0.7784
39 V A 1.7444
40 S A 1.0274
41 T A 1.0916
42 V A 1.7177
43 S A 0.4337
44 T A 0.1124
45 G A -0.2945
46 A A -0.2306
47 A A -0.1466
48 T A -0.2408
49 S A -0.3011
50 T A -0.5242
51 S A -0.6929
52 A A -0.9397
53 K A -1.7802
54 T A -0.9329
55 T A -0.5936
56 A A -0.2972
57 T A -0.1572
58 T A -0.4299
59 T A -0.7160
60 S A -1.3577
61 K A -2.2997
62 A A -1.4706
63 K A -1.5642
64 A A 0.1278
65 Y A 1.7216
66 V A 1.8181
67 P A 0.6304
68 S A -0.3855
69 D A -1.4899
70 P A -0.3076
71 W A 0.7868
72 T A 0.5328
73 T A 1.0217
74 L A 1.6020
75 T A 0.0190
76 P A -0.6809
77 D A -1.7137
78 S A -1.0889
79 T A -0.3980
80 Y A 0.1297
81 K A -1.2847
82 G A -0.8295
83 G A -0.2922
84 L A 0.5868
85 T A -0.2270
86 D A -0.8859
87 Y A 0.8098
88 A A 0.0063
89 S A 0.2495
90 T A 0.8265
91 F A 1.9735
92 G A 1.8802
93 I A 3.3576
94 A A 2.8680
95 V A 3.7117
96 I A 3.0608
97 P A 1.9174
98 I A 2.5238
99 T A 0.9847
100 T A 0.6919
101 S A 0.7298
102 V A 1.7363
103 S A 1.0072
104 T A 1.0758
105 V A 1.7133
106 S A 0.4446
107 T A 0.1086
108 G A -0.2990
109 A A -0.2326
110 A A -0.1459
111 T A -0.2370
112 S A -0.3100
113 T A -0.4831
114 S A -0.7455
115 A A -0.9391
116 K A -1.7834
117 T A -0.9295
118 T A -0.5595
119 A A -0.2587
120 T A -0.1482
121 T A -0.3895
122 T A -0.6655
123 S A -1.2802
124 K A -2.4583
125 A A -2.1016
126 K A -3.0311
127 R A -2.8466
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 0.7817 5.9657 View CSV PDB
4.5 0.7367 5.9657 View CSV PDB
5.0 0.6885 5.9657 View CSV PDB
5.5 0.6462 5.9657 View CSV PDB
6.0 0.6201 5.9657 View CSV PDB
6.5 0.6159 5.9657 View CSV PDB
7.0 0.6284 5.9657 View CSV PDB
7.5 0.6501 5.9657 View CSV PDB
8.0 0.6778 5.9657 View CSV PDB
8.5 0.7135 5.9657 View CSV PDB
9.0 0.7609 5.9657 View CSV PDB