Project name: Sirius_8

Status: done

Started: 2025-02-24 07:40:19
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Chain sequence(s) A: NKDEAGGNWKQFKGKVKEQWGKLTDDDMTIIEGKRDQLVGKIQERYGYQKDQAEKEVVDWETRNEYRWVKIVSRKSLGVQNVYDIGVEKDHNFLLANGLIASNEGTFTSDVSSYLEGQAAKEFIAWLVRGRG
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:04:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:04)
Show buried residues

Minimal score value
-4.5099
Maximal score value
2.8385
Average score
-1.191
Total score value
-157.2057

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 N A -3.3193
2 K A -3.9585
3 D A -4.5099
4 E A -4.3748
5 A A -3.0197
6 G A -3.1547
7 G A -3.1379
8 N A -2.8543
9 W A -2.3726
10 K A -3.2768
11 Q A -2.8407
12 F A 0.0000
13 K A -2.8867
14 G A -2.7284
15 K A -2.5881
16 V A 0.0000
17 K A -3.1050
18 E A -3.1601
19 Q A -2.3412
20 W A 0.0000
21 G A -2.2750
22 K A -2.6626
23 L A 0.0000
24 T A -2.2080
25 D A -2.9141
26 D A -2.4287
27 D A 0.0000
28 M A 0.0000
29 T A -1.0740
30 I A -0.3598
31 I A 0.0000
32 E A -1.6358
33 G A -1.7106
34 K A -2.4256
35 R A -2.5643
36 D A -2.8569
37 Q A -2.0851
38 L A 0.0000
39 V A 0.0000
40 G A -2.2298
41 K A -1.6670
42 I A 0.0000
43 Q A -2.4171
44 E A -2.7855
45 R A -1.9932
46 Y A -1.0954
47 G A -1.4473
48 Y A -1.8094
49 Q A -3.0232
50 K A -3.7395
51 D A -3.7766
52 Q A -2.8686
53 A A 0.0000
54 E A -3.4880
55 K A -3.4272
56 E A -2.3629
57 V A 0.0000
58 V A -1.5774
59 D A -2.7974
60 W A 0.0000
61 E A 0.0000
62 T A -2.3580
63 R A -2.8908
64 N A -2.5515
65 E A -3.0205
66 Y A -1.6697
67 R A -1.7235
68 W A -0.3647
69 V A 1.1973
70 K A 0.1741
71 I A 1.4544
72 V A 1.7111
73 S A -0.5042
74 R A -2.0103
75 K A -2.4126
76 S A -0.7948
77 L A 0.7090
78 G A 0.4111
79 V A 1.2341
80 Q A -0.1459
81 N A -0.3828
82 V A 1.3914
83 Y A 1.1116
84 D A -0.8162
85 I A -0.8374
86 G A -1.6892
87 V A -2.0673
88 E A -2.8538
89 K A -3.6285
90 D A -3.4610
91 H A -3.4495
92 N A -1.8359
93 F A 0.4962
94 L A 2.2300
95 L A 0.0000
96 A A 0.6317
97 N A -0.1518
98 G A 0.7071
99 L A 2.5511
100 I A 2.8385
101 A A 0.7815
102 S A -0.7953
103 N A -2.1438
104 E A -3.5607
105 G A -2.7921
106 T A -0.6639
107 F A 1.0043
108 T A 0.4243
109 S A -0.2510
110 D A -0.7323
111 V A 1.2398
112 S A 0.9003
113 S A 0.5288
114 Y A 1.6570
115 L A 1.7662
116 E A 0.0209
117 G A -0.5968
118 Q A -1.3554
119 A A -0.5641
120 A A -0.6833
121 K A -1.9472
122 E A -0.9544
123 F A 0.6720
124 I A 0.7531
125 A A 0.5096
126 W A 0.7655
127 L A 0.6707
128 V A 1.0636
129 R A -1.1867
130 G A -1.6303
131 R A -2.2927
132 G A -1.7074
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Laboratory of Theory of Biopolymers 2018