Project name: 4b0c00558f6a1b0

Status: done

Started: 2025-05-11 22:41:34
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                                          (00:00:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4b0c00558f6a1b0/tmp/folded.pdb                (00:00:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:42)
Show buried residues
Minimal score value
-3.0237
Maximal score value
4.1695
Average score
0.2774
Total score value
35.2332
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 1.1397
2 Y A 2.1114
3 V A 1.9740
4 P A 0.3784
5 S A -0.4839
6 D A -1.5564
7 P A -0.4923
8 W A 0.7578
9 T A 0.7621
10 T A 0.8283
11 L A 1.3720
12 T A 0.0213
13 P A -0.8441
14 D A -1.8581
15 S A -1.0745
16 T A -0.5144
17 Y A 0.3273
18 K A -1.2834
19 G A -0.8054
20 G A -0.2852
21 L A 0.8308
22 T A -0.0825
23 D A -0.8130
24 Y A 0.9633
25 A A 0.3332
26 S A 0.3947
27 T A 1.1456
28 F A 2.6465
29 G A 2.0962
30 I A 3.4519
31 A A 3.3488
32 V A 4.0678
33 I A 4.1695
34 P A 2.6431
35 I A 2.7073
36 T A 1.3536
37 T A 0.7131
38 S A 1.0097
39 V A 1.9712
40 S A 1.4884
41 T A 1.4985
42 V A 1.9851
43 S A 0.6495
44 T A 0.0934
45 G A -0.3523
46 A A -0.2332
47 A A -0.1434
48 T A -0.2385
49 S A -0.3042
50 T A -0.4991
51 S A -0.6809
52 A A -0.9471
53 K A -1.7752
54 T A -0.9374
55 T A -0.5341
56 A A -0.2795
57 T A -0.1565
58 T A -0.4304
59 T A -0.7351
60 S A -1.3166
61 K A -2.3102
62 A A -1.4867
63 K A -1.5621
64 A A 0.1071
65 Y A 1.7061
66 V A 1.7872
67 P A 0.5528
68 S A -0.3955
69 D A -1.4792
70 P A -0.4314
71 W A 0.7647
72 T A 0.4616
73 T A 0.9052
74 L A 1.5260
75 T A 0.0278
76 P A -0.8562
77 D A -1.8702
78 S A -1.0706
79 T A -0.3366
80 Y A 0.3991
81 K A -1.2307
82 G A -0.7223
83 G A -0.0863
84 L A 0.9412
85 T A -0.0371
86 D A -0.7604
87 Y A 0.9019
88 A A 0.3005
89 S A 0.2988
90 T A 0.7377
91 F A 1.8743
92 G A 1.1256
93 I A 2.9665
94 A A 2.6099
95 V A 3.8449
96 I A 3.4479
97 P A 1.8853
98 I A 1.9139
99 T A 0.5962
100 T A 0.7519
101 S A 0.7777
102 V A 1.9460
103 S A 1.1494
104 T A 1.2396
105 V A 1.9579
106 S A 0.6492
107 T A 0.2423
108 G A -0.3504
109 A A -0.3031
110 A A -0.1414
111 T A -0.2420
112 S A -0.3113
113 T A -0.5068
114 S A -0.7619
115 A A -0.9455
116 K A -1.7867
117 T A -0.9374
118 T A -0.5906
119 A A -0.2807
120 T A -0.1525
121 T A -0.4102
122 T A -0.6755
123 S A -1.2962
124 K A -2.4419
125 A A -2.0837
126 K A -3.0237
127 R A -2.8628
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 0.8458 6.3926 View CSV PDB
4.5 0.8043 6.3926 View CSV PDB
5.0 0.7589 6.3926 View CSV PDB
5.5 0.7196 6.3926 View CSV PDB
6.0 0.6968 6.3926 View CSV PDB
6.5 0.6954 6.3926 View CSV PDB
7.0 0.7097 6.3926 View CSV PDB
7.5 0.7321 6.3926 View CSV PDB
8.0 0.7593 6.3926 View CSV PDB
8.5 0.7926 6.3926 View CSV PDB
9.0 0.836 6.3926 View CSV PDB