Project name: S2B1_Hydrophobic_minus_polar_plus_Aggrescan3D

Status: done

Started: 2025-11-30 07:15:54
Settings
Chain sequence(s) B: ADPAAAQAAGAGGAAGAGKAAGGGGGGGGAGGAAAGREAAKDAASAANGGQDGGKGGGGAAIGGGGGVEGAGAGG
input PDB
Selected Chain(s) B
Distance of aggregation 10 Å
FoldX usage Yes
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 B chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:31)
Show buried residues

Minimal score value
-3.8235
Maximal score value
1.2169
Average score
-1.3246
Total score value
-99.3466

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan3D score mutation
residue index residue name chain Aggrescan3D score
mutation
1 A B -0.8363
2 D B -1.9854
3 P B -1.3249
4 A B -1.0027
5 A B -0.9734
6 A B -1.1159
7 Q B -1.5975
8 A B -0.9651
9 A B -0.7006
10 G B -1.0240
11 A B -0.7868
12 G B -1.0942
13 G B -0.8242
14 A B -0.6929
15 A B -0.9207
16 G B -1.1413
17 A B -0.8844
18 G B -1.4230
19 K B -2.0920
20 A B -1.0985
21 A B -1.0225
22 G B -1.1744
23 G B -1.2633
24 G B -1.1621
25 G B -1.2897
26 G B -1.2711
27 G B -1.2046
28 G B -1.1517
29 G B -1.0510
30 A B -0.6760
31 G B -0.8387
32 G B -0.6916
33 A B -0.2639
34 A B -0.6509
35 A B -0.7756
36 G B -1.9940
37 R B -3.5624
38 E B -3.8235
39 A B -2.6519
40 A B -2.6253
41 K B -3.7004
42 D B -3.4775
43 A B -1.9537
44 A B -1.6949
45 S B -1.8250
46 A B -1.6288
47 A B -1.8308
48 N B -2.0790
49 G B -1.6076
50 G B -2.2286
51 Q B -2.9127
52 D B -3.1075
53 G B -2.5818
54 G B -2.7098
55 K B -2.7747
56 G B -1.9633
57 G B -1.6110
58 G B -0.9833
59 G B -1.0516
60 A B 0.0352
61 A B 0.2666
62 I B 1.2169
63 G B 0.0396
64 G B -0.5098
65 G B -0.5157
66 G B -0.5108
67 G B -0.1998
68 V B 0.3382
69 E B -1.4420
70 G B -1.0458
71 A B -0.7979
72 G B -0.8799
73 A B -0.4971
74 G B -0.7666
75 G B -0.7277
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Laboratory of Theory of Biopolymers 2018