Project name: 2AWT_Valen

Status: done

Started: 2020-02-17 14:22:40
Settings
Chain sequence(s) A: MADEKPKEGVKTENNDHINLKVAGQDGSVVQFKIKRHTPLSKLMKAYCERQGLSMRQIRFRFDGQPINETDTPAQLEMEDEDTIDVFQQQTGGVY
input PDB
Selected Chain(s) A
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]                                                (00:00:04)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:04)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:04)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:04)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:37)
[INFO]       Movie:    Creting movie with webm format                                              (00:03:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:34)
Show buried residues

Minimal score value
-4.7147
Maximal score value
1.8219
Average score
-1.5581
Total score value
-148.019

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 M A 0.6498
2 A A -0.8595
3 D A -2.8157
4 E A -3.7672
5 K A -3.7929
6 P A -3.1514
7 K A -3.6959
8 E A -3.1191
9 G A -1.7096
10 V A -0.1565
11 K A -1.4913
12 T A -1.8725
13 E A -3.3038
14 N A -3.7752
15 N A -3.6808
16 D A -3.3896
17 H A -3.5241
18 I A 0.0000
19 N A -4.0170
20 L A 0.0000
21 K A -1.2455
22 V A 0.3860
23 A A 0.5210
24 G A 0.0000
25 Q A -0.3407
26 D A 0.0912
27 G A 0.8304
28 S A 1.2033
29 V A 1.4610
30 V A 0.8326
31 Q A -1.1386
32 F A -1.0491
33 K A -2.6430
34 I A -2.3798
35 K A -3.7438
36 R A -3.9650
37 H A -2.7640
38 T A -1.7075
39 P A -1.4623
40 L A -1.3933
41 S A -1.7814
42 K A -2.4423
43 L A -0.9977
44 M A -1.3420
45 K A -2.6937
46 A A -2.1090
47 Y A -1.7025
48 C A -2.1106
49 E A -3.1827
50 R A -3.4267
51 Q A -2.4309
52 G A -1.8554
53 L A -0.5794
54 S A 0.0000
55 M A -0.9325
56 R A -2.0832
57 Q A -1.8186
58 I A 0.0000
59 R A -2.3419
60 F A 0.0000
61 R A -1.6298
62 F A -1.3138
63 D A -2.2067
64 G A -1.8435
65 Q A -1.9245
66 P A -1.7693
67 I A 0.0000
68 N A -2.7038
69 E A -2.7966
70 T A -1.5514
71 D A -1.6486
72 T A -1.8237
73 P A 0.0000
74 A A -2.1661
75 Q A -1.9718
76 L A -1.6465
77 E A -2.9983
78 M A 0.0000
79 E A -4.7147
80 D A -4.2807
81 E A -4.1774
82 D A -2.9593
83 T A -1.4561
84 I A 0.0000
85 D A -0.5722
86 V A 0.0000
87 F A 0.1937
88 Q A -0.5948
89 Q A -1.0541
90 Q A -1.2435
91 T A -0.5924
92 G A -0.4598
93 G A 0.2421
94 V A 1.8219
95 Y A 1.6326
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Laboratory of Theory of Biopolymers 2018