Project name: Sirius_6

Status: done

Started: 2025-02-24 07:41:05
Settings
Chain sequence(s) A: VSKGEEDNMASLPATHELHIFGSINGVDFDMVGQGTGNPNDGYEELNLKSTKGDLQFSPWILVPHIGYGFHQYLPYPDGMSPFQAAMVDGSGYQVHRTMQFEDGASLTVNYRYTYEGSHIKGEAQVKGTGFPADGPVMTNSLTAADWCRSKKTYPNDKTIISTFKWSYTTGNGKRYRSTARTTYTFAKPMAANYLKNQPMYVFRKTELKHSKTELNFKEWQKAFTDVMGMDELYKGSGSGSGVKIVSRKSLGVQNVYDIGVEKDHNFLLANGLIASNEGTFTSDVSSYLEGQAAKEFIAWLVRGRG
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                                          (00:06:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:51)
Show buried residues

Minimal score value
-4.2482
Maximal score value
1.6106
Average score
-0.8744
Total score value
-267.5706

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 1.0601
2 S A -0.8414
3 K A -2.4940
4 G A -2.8618
5 E A -4.2482
6 E A -4.1759
7 D A -4.0269
8 N A -2.4767
9 M A -0.8234
10 A A -0.8442
11 S A -0.2182
12 L A 0.1320
13 P A 0.0000
14 A A -0.2277
15 T A -0.9226
16 H A 0.0000
17 E A -1.6658
18 L A 0.0000
19 H A -1.1000
20 I A 0.0000
21 F A -0.7115
22 G A -1.0194
23 S A 0.0000
24 I A 0.0000
25 N A -1.1571
26 G A -1.1727
27 V A -1.0722
28 D A -2.2990
29 F A 0.0000
30 D A -1.3702
31 M A 0.0000
32 V A -0.5711
33 G A 0.0000
34 Q A -2.0489
35 G A -1.3991
36 T A -0.8525
37 G A -0.5906
38 N A -0.9394
39 P A 0.0000
40 N A -1.5487
41 D A 0.0000
42 G A 0.0000
43 Y A -0.6014
44 E A 0.0000
45 E A -1.3009
46 L A 0.0000
47 N A -2.4347
48 L A 0.0000
49 K A -2.9924
50 S A 0.0000
51 T A -1.5332
52 K A -2.6984
53 G A -2.5812
54 D A -3.1064
55 L A 0.0000
56 Q A -2.1357
57 F A 0.0000
58 S A 0.0000
59 P A 0.0000
60 W A 0.0000
61 I A 0.0000
62 L A 0.0000
63 V A 0.0000
64 P A 0.0000
65 H A 0.0000
66 I A 0.0000
67 G A 0.0000
68 Y A 0.0000
69 G A 0.0000
70 F A 0.0000
71 H A 0.0000
72 Q A 0.0000
73 Y A 0.0000
74 L A 0.0000
75 P A -0.8321
76 Y A 0.0000
77 P A -1.4135
78 D A -2.1721
79 G A -1.2497
80 M A -0.3446
81 S A 0.0000
82 P A 0.0000
83 F A 0.0000
84 Q A 0.0000
85 A A -0.4931
86 A A 0.0000
87 M A 0.0000
88 V A -0.7152
89 D A -1.9446
90 G A -1.7083
91 S A -1.2016
92 G A 0.0000
93 Y A 0.0000
94 Q A -1.7282
95 V A 0.0000
96 H A -1.4327
97 R A 0.0000
98 T A -1.1442
99 M A 0.0000
100 Q A -1.9389
101 F A 0.0000
102 E A -2.5362
103 D A -2.1464
104 G A -1.6800
105 A A 0.0000
106 S A -1.1737
107 L A 0.0000
108 T A -1.0754
109 V A 0.0000
110 N A -1.6904
111 Y A 0.0000
112 R A -2.7736
113 Y A -1.5311
114 T A -1.2226
115 Y A -1.3568
116 E A -2.2504
117 G A -1.4729
118 S A -0.7696
119 H A -1.2731
120 I A 0.0000
121 K A -1.8774
122 G A 0.0000
123 E A -1.9402
124 A A 0.0000
125 Q A -1.4516
126 V A 0.0000
127 K A -1.8035
128 G A 0.0000
129 T A -0.9221
130 G A -0.9520
131 F A 0.0000
132 P A -1.0755
133 A A -0.9633
134 D A -1.9125
135 G A -1.2021
136 P A -1.0105
137 V A 0.0000
138 M A -0.9520
139 T A -1.1495
140 N A -1.6497
141 S A -1.1145
142 L A 0.0000
143 T A -0.5143
144 A A -0.8232
145 A A -0.8405
146 D A -1.5342
147 W A -0.5090
148 C A 0.0000
149 R A -1.0848
150 S A 0.0000
151 K A -1.1615
152 K A 0.0000
153 T A -0.4716
154 Y A 0.0000
155 P A -0.9074
156 N A -1.5571
157 D A -2.0596
158 K A -1.8340
159 T A -1.1734
160 I A 0.0000
161 I A -0.4365
162 S A 0.0000
163 T A -1.3324
164 F A 0.0000
165 K A -2.4170
166 W A 0.0000
167 S A 0.0000
168 Y A 0.0000
169 T A -1.9169
170 T A -1.9616
171 G A -1.8606
172 N A -2.3761
173 G A -2.4222
174 K A -3.4686
175 R A -3.2985
176 Y A 0.0000
177 R A -2.6319
178 S A 0.0000
179 T A -1.8209
180 A A 0.0000
181 R A -2.3008
182 T A 0.0000
183 T A -0.7322
184 Y A 0.0000
185 T A -0.9622
186 F A 0.0000
187 A A -1.2101
188 K A -2.3616
189 P A -1.7482
190 M A 0.0000
191 A A -0.9372
192 A A -1.1687
193 N A -2.1238
194 Y A -1.5204
195 L A -1.6696
196 K A -2.4094
197 N A -2.3493
198 Q A -1.7584
199 P A -1.1794
200 M A 0.0000
201 Y A -0.7053
202 V A 0.0000
203 F A 0.0000
204 R A 0.0000
205 K A -0.6402
206 T A -0.9776
207 E A -1.9035
208 L A -1.7386
209 K A -2.5934
210 H A -2.5463
211 S A -2.3518
212 K A -3.2075
213 T A -2.9313
214 E A -3.0551
215 L A 0.0000
216 N A -2.2628
217 F A 0.0000
218 K A -1.6278
219 E A 0.0000
220 W A -0.3352
221 Q A 0.0000
222 K A -0.6988
223 A A 0.0000
224 F A 0.0000
225 T A -1.3952
226 D A -1.9527
227 V A 0.0000
228 M A -0.7501
229 G A -0.7525
230 M A -1.1459
231 D A -2.6694
232 E A -2.5128
233 L A -0.9654
234 Y A -0.6404
235 K A -2.2098
236 G A -1.7009
237 S A -0.9260
238 G A -1.0573
239 S A -0.8605
240 G A -0.9784
241 S A -0.9061
242 G A -0.4843
243 V A 0.3721
244 K A -0.2861
245 I A 0.9269
246 V A 1.5188
247 S A -0.5408
248 R A -2.0438
249 K A -2.4328
250 S A -0.6621
251 L A 0.7404
252 G A 0.4136
253 V A 1.2290
254 Q A -0.1438
255 N A -0.3668
256 V A 1.3930
257 Y A 1.1101
258 D A -0.6182
259 I A 0.0552
260 G A -1.5606
261 V A -1.8760
262 E A -2.8950
263 K A -3.6723
264 D A -3.3785
265 H A -3.1010
266 N A -1.5037
267 F A -0.1090
268 L A 1.1085
269 L A 1.0372
270 A A 0.1914
271 N A -0.5434
272 G A 0.2221
273 L A 1.6106
274 I A 1.2348
275 A A 0.1219
276 S A -0.9784
277 N A -2.4360
278 E A -2.5532
279 G A -1.3690
280 T A -0.1216
281 F A 1.1475
282 T A -0.0498
283 S A -0.0184
284 D A -1.0115
285 V A -0.1111
286 S A -0.5811
287 S A -0.5928
288 Y A 0.2318
289 L A 0.0000
290 E A -1.0586
291 G A 0.0000
292 Q A -0.5577
293 A A 0.0000
294 A A 0.0000
295 K A -1.2973
296 E A -1.7225
297 F A 0.0000
298 I A 0.1699
299 A A -0.3362
300 W A -0.5210
301 L A 0.1896
302 V A 0.7773
303 R A -1.2682
304 G A -1.0995
305 R A -1.2983
306 G A -1.2094
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Laboratory of Theory of Biopolymers 2018