Project name: 9dfb83b714e2585

Status: done

Started: 2020-02-13 11:33:07
Settings
Chain sequence(s) A: VGSLNCIVAVSQNMGIGKNGDLPWPPLRNEGRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND
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                                          (00:06:12)
[INFO]       Movie:    Creting movie with webm format                                              (00:08:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:58)
Show buried residues

Minimal score value
-3.5716
Maximal score value
0.8676
Average score
-1.1686
Total score value
-217.357

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 V A 0.8676
2 G A 0.5721
3 S A 0.0282
4 L A 0.0857
5 N A 0.0000
6 C A 0.0000
7 I A 0.0000
8 V A 0.0000
9 A A 0.1268
10 V A 0.0000
11 S A 0.0000
12 Q A -2.1338
13 N A -1.7984
14 M A -0.7202
15 G A 0.0000
16 I A -0.1280
17 G A -1.2496
18 K A -2.6932
19 N A -2.6729
20 G A -2.3816
21 D A -2.2855
22 L A 0.0657
23 P A -1.1775
24 W A 0.0000
25 P A -0.6644
26 P A -1.0711
27 L A 0.0000
28 R A -2.8448
29 N A -2.3333
30 E A -2.0390
31 G A -2.1510
32 R A -3.0209
33 Y A 0.0000
34 F A -1.1846
35 Q A -2.0240
36 R A -2.1053
37 M A -0.9652
38 T A 0.0000
39 T A -1.0811
40 T A -0.6130
41 S A -0.6765
42 S A -0.2572
43 V A -0.1789
44 E A -1.8015
45 G A -1.7608
46 K A -1.5186
47 Q A -1.4420
48 N A 0.0000
49 L A 0.0000
50 V A 0.0000
51 I A 0.0000
52 M A 0.0000
53 G A -1.0985
54 K A -1.6103
55 K A -2.0063
56 T A -1.0678
57 W A 0.0000
58 F A -0.4946
59 S A -1.0490
60 I A -1.2188
61 P A -1.9128
62 E A -3.1526
63 K A -3.1675
64 N A -2.8804
65 R A -2.4411
66 P A -1.9876
67 L A 0.0000
68 K A -2.2015
69 G A -1.4716
70 R A 0.0000
71 I A -0.5485
72 N A 0.0000
73 L A 0.0000
74 V A 0.0000
75 L A -1.2489
76 S A 0.0000
77 R A -3.5716
78 E A -3.4952
79 L A -2.6837
80 K A -3.2864
81 E A -2.8522
82 P A -1.5775
83 P A 0.0000
84 Q A -1.9867
85 G A -1.5624
86 A A -1.0114
87 H A -0.9127
88 F A -0.0711
89 L A -0.9377
90 S A 0.0000
91 R A -3.1638
92 S A -2.1453
93 L A 0.0000
94 D A -2.7046
95 D A -2.0130
96 A A 0.0000
97 L A -1.4148
98 K A -2.7740
99 L A -1.9469
100 T A 0.0000
101 E A -2.7790
102 Q A -2.7773
103 P A -2.3251
104 E A -2.8704
105 L A 0.0000
106 A A -2.0672
107 N A -2.3864
108 K A -2.1132
109 V A 0.0000
110 D A 0.0000
111 M A 0.2674
112 V A 0.0000
113 W A 0.0000
114 I A 0.0000
115 V A 0.1954
116 G A 0.0000
117 G A -0.5901
118 S A -0.3973
119 S A -0.8712
120 V A 0.0000
121 Y A 0.0000
122 K A -2.6194
123 E A -2.6418
124 A A 0.0000
125 M A 0.0000
126 N A -2.4237
127 H A -2.1450
128 P A -1.9013
129 G A -2.0359
130 H A -2.2787
131 L A 0.0000
132 K A -0.9308
133 L A 0.0000
134 F A 0.0000
135 V A 0.0000
136 T A 0.0000
137 R A -0.9342
138 I A 0.0000
139 M A -1.4309
140 Q A -1.9515
141 D A -2.8395
142 F A -2.0645
143 E A -2.7869
144 S A -2.3321
145 D A -2.6836
146 T A -0.7520
147 F A 0.5133
148 F A 0.0000
149 P A -1.2166
150 E A -1.9269
151 I A -1.8146
152 D A -2.5547
153 L A -1.1217
154 E A -2.4951
155 K A -3.1143
156 Y A 0.0000
157 K A -2.0147
158 L A -0.0146
159 L A -0.5674
160 P A -0.9708
161 E A -1.5169
162 Y A -0.6143
163 P A -0.5114
164 G A -0.5129
165 V A 0.0000
166 L A 0.4888
167 S A -0.8626
168 D A -1.2969
169 V A -1.0475
170 Q A -1.8252
171 E A -3.1876
172 E A -2.9680
173 K A -2.9197
174 G A -2.2712
175 I A 0.0000
176 K A -2.8698
177 Y A 0.0000
178 K A -1.3963
179 F A 0.0000
180 E A -0.4227
181 V A 0.0000
182 Y A 0.0000
183 E A -1.5880
184 K A 0.0000
185 N A -3.2290
186 D A -3.1449
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Laboratory of Theory of Biopolymers 2018