Project name: GRINA aggrescan3D

Status: done

Started: 2020-02-16 20:29:16
Settings
Chain sequence(s) A: MSHEKSFLVSGDNYPPPNPGYPGGPQPPMPPYAQPPYPGAPYPQPPFQPSPYGQPGYPHGPSPYPQGGYPQGPYPQGGYPQGPYPQEGYPQGPYPQGGYPQGPYPQSPFPPNPYGQPQVFPGQDPDSPQHGNYQEEGPPSYYDNQDFPATNWDDKSIRQAFIRKVFLVLTLQLSVTLSTVSVFTFVAEVKGFVRENVWTYYVSYAVFFISLIVLSCCGDFRRKHPWNLVALSVLTASLSYMVGMIASFYNTEAVIMAVGITTAVCFTVVIFSMQTRYDFTSCMGVLLVSMVVLFIFAILCIFIRNRILEIVYASLGALLFTCFLAVDTQLLLGNKQLSLSPEEYVFAALNLYTDIINIFLYILTIIGRAKE
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                                          (00:06:14)
[INFO]       Movie:    Creting movie with webm format                                              (00:09:27)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:34)
Show buried residues

Minimal score value
-2.4593
Maximal score value
4.156
Average score
0.2188
Total score value
81.1632

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 0.3455
2 S A -0.7539
3 H A -1.3915
4 E A -1.8198
5 K A -1.2596
6 S A 0.4483
7 F A 2.7412
8 L A 2.8427
9 V A 2.4532
10 S A 1.0119
11 G A 0.0000
12 D A -1.8183
13 N A -1.6495
14 Y A -0.6594
15 P A -0.2917
16 P A 0.0000
17 P A 0.0000
18 N A 0.0000
19 P A 0.1381
20 G A 0.0000
21 Y A 0.4157
22 P A 0.0000
23 G A 0.0000
24 G A -0.6926
25 P A 0.0932
26 Q A -0.4651
27 P A -0.0382
28 P A 0.1724
29 M A 0.9888
30 P A 0.8043
31 P A 0.5176
32 Y A 0.7646
33 A A 0.0454
34 Q A -0.5939
35 P A -0.1721
36 P A -0.0164
37 Y A 0.7840
38 P A 0.1666
39 G A -0.4046
40 A A -0.6124
41 P A -0.4857
42 Y A 0.1815
43 P A 0.0000
44 Q A 0.0000
45 P A 0.0000
46 P A 0.2111
47 F A 0.0000
48 Q A -0.2704
49 P A -0.2795
50 S A -0.5685
51 P A -0.0010
52 Y A 0.5956
53 G A -0.7983
54 Q A -1.5395
55 P A -0.8514
56 G A -0.1988
57 Y A 0.9047
58 P A 0.2445
59 H A -0.1812
60 G A -0.4340
61 P A 0.0000
62 S A -0.4701
63 P A 0.0599
64 Y A 0.9105
65 P A 0.0000
66 Q A -0.0512
67 G A -0.1129
68 G A -0.0047
69 Y A 0.3641
70 P A 0.0110
71 Q A -0.0801
72 G A -0.5250
73 P A -0.4997
74 Y A 0.0000
75 P A -1.3128
76 Q A -1.4819
77 G A -1.0246
78 G A -0.7561
79 Y A 0.1948
80 P A -0.5553
81 Q A -1.2424
82 G A -0.8451
83 P A -0.6251
84 Y A -0.5384
85 P A -0.7686
86 Q A -0.9548
87 E A -1.6468
88 G A -0.7209
89 Y A 0.0968
90 P A -0.2311
91 Q A -1.2541
92 G A -0.9293
93 P A -0.2662
94 Y A 0.7210
95 P A 0.2198
96 Q A 0.1095
97 G A 0.0000
98 G A 0.0000
99 Y A -0.2115
100 P A 0.0000
101 Q A 0.0000
102 G A 0.0000
103 P A 0.1988
104 Y A 0.3835
105 P A -0.1625
106 Q A -0.8108
107 S A -0.5801
108 P A -0.5681
109 F A -0.1170
110 P A 0.0000
111 P A -0.2551
112 N A 0.0000
113 P A 0.0000
114 Y A -0.1987
115 G A -0.7086
116 Q A -1.3013
117 P A -0.9504
118 Q A -0.7719
119 V A 0.0728
120 F A -0.1570
121 P A -0.7325
122 G A -1.3101
123 Q A -1.9173
124 D A -1.9855
125 P A 0.0000
126 D A 0.0000
127 S A -1.3319
128 P A -1.3303
129 Q A -1.7895
130 H A -1.6847
131 G A -1.3960
132 N A -1.2342
133 Y A -0.3102
134 Q A -0.9618
135 E A -2.2617
136 E A 0.0000
137 G A -0.9437
138 P A -0.7465
139 P A -0.6570
140 S A 0.0000
141 Y A -0.8249
142 Y A -1.3954
143 D A -1.4918
144 N A 0.0000
145 Q A 0.0000
146 D A -0.5080
147 F A 0.3155
148 P A 0.1805
149 A A 0.1403
150 T A -0.7758
151 N A -0.7169
152 W A -0.4835
153 D A -1.8865
154 D A -1.7031
155 K A -1.3086
156 S A -0.8904
157 I A 0.0000
158 R A -2.2748
159 Q A -2.0402
160 A A -1.8912
161 F A 0.0000
162 I A 0.0000
163 R A -2.4593
164 K A -1.9264
165 V A 0.0000
166 F A 0.1456
167 L A 0.6315
168 V A 0.0000
169 L A 0.0000
170 T A 1.2391
171 L A 1.9125
172 Q A 0.0000
173 L A 1.4844
174 S A 1.2294
175 V A 1.5990
176 T A 0.0000
177 L A 1.9977
178 S A 1.0803
179 T A 1.1647
180 V A 1.0637
181 S A 1.0179
182 V A 1.8649
183 F A 0.0000
184 T A 0.5004
185 F A 2.0590
186 V A 1.6398
187 A A 0.8769
188 E A 0.3558
189 V A 0.0000
190 K A -1.5625
191 G A -0.4291
192 F A 1.3903
193 V A 0.7823
194 R A -0.4911
195 E A -1.1866
196 N A 0.3605
197 V A 2.1333
198 W A 2.0812
199 T A 1.5319
200 Y A 2.5245
201 Y A 2.2028
202 V A 2.5678
203 S A 1.8230
204 Y A 2.0037
205 A A 1.0681
206 V A 0.0000
207 F A 1.7540
208 F A 2.0100
209 I A 0.0000
210 S A 0.8525
211 L A 0.0000
212 I A 0.8611
213 V A 0.0000
214 L A 0.0000
215 S A 0.3418
216 C A -0.4775
217 C A 0.0000
218 G A -0.3900
219 D A -2.0590
220 F A -1.2667
221 R A -1.5900
222 R A -2.4539
223 K A -2.3336
224 H A -1.5146
225 P A 0.0000
226 W A 0.3120
227 N A 1.1394
228 L A 1.9423
229 V A 2.6486
230 A A 1.8666
231 L A 0.0000
232 S A 2.0342
233 V A 2.5293
234 L A 1.5193
235 T A 0.0000
236 A A 1.2925
237 S A 0.6981
238 L A 0.0000
239 S A 0.0000
240 Y A 1.1515
241 M A 0.6242
242 V A 0.0000
243 G A 0.0000
244 M A 0.0000
245 I A 0.0000
246 A A 0.0000
247 S A -0.7208
248 F A -0.0754
249 Y A -0.0152
250 N A -1.1897
251 T A -0.7351
252 E A -1.1595
253 A A 0.0834
254 V A 0.8047
255 I A 2.1888
256 M A 2.1265
257 A A 0.0000
258 V A 1.9421
259 G A 1.5380
260 I A 2.3706
261 T A 0.0000
262 T A 1.1340
263 A A 1.3878
264 V A 1.6138
265 C A 0.0000
266 F A 3.0204
267 T A 2.2498
268 V A 2.1317
269 V A 0.0000
270 I A 3.0823
271 F A 2.5873
272 S A 0.0000
273 M A 0.5738
274 Q A -0.1113
275 T A -0.4196
276 R A -1.6469
277 Y A -0.4485
278 D A -1.3570
279 F A 0.0287
280 T A -0.1701
281 S A 0.0457
282 C A 0.9942
283 M A 1.2707
284 G A 1.3362
285 V A 2.8132
286 L A 0.0000
287 L A 3.0002
288 V A 3.7968
289 S A 3.2027
290 M A 0.0000
291 V A 4.1560
292 V A 3.7341
293 L A 0.0000
294 F A 3.2590
295 I A 4.1397
296 F A 3.2558
297 A A 0.0000
298 I A 3.9238
299 L A 3.4917
300 C A 0.0000
301 I A 3.7014
302 F A 3.7100
303 I A 2.4590
304 R A -0.6459
305 N A -1.3754
306 R A -1.2525
307 I A 1.9125
308 L A 2.0743
309 E A 1.5645
310 I A 3.0397
311 V A 3.3477
312 Y A 2.2517
313 A A 0.0000
314 S A 1.7022
315 L A 2.0566
316 G A 0.0000
317 A A 1.4392
318 L A 2.0057
319 L A 1.5588
320 F A 0.0000
321 T A 0.8724
322 C A 0.8353
323 F A 0.0000
324 L A 0.0000
325 A A 1.3767
326 V A 0.0000
327 D A 0.0000
328 T A 0.0000
329 Q A 0.0000
330 L A 0.0079
331 L A 0.0000
332 L A -0.9360
333 G A -0.9302
334 N A -0.5668
335 K A -0.5561
336 Q A -0.0157
337 L A 1.2215
338 S A 0.1379
339 L A 0.0000
340 S A 0.0000
341 P A -0.2204
342 E A -0.1615
343 E A -0.1783
344 Y A 0.0096
345 V A 0.0000
346 F A -0.0976
347 A A 0.0000
348 A A 0.0000
349 L A 0.0000
350 N A 0.0000
351 L A 0.0000
352 Y A 0.0000
353 T A 0.0000
354 D A 0.0000
355 I A 0.3702
356 I A 0.0000
357 N A 0.0000
358 I A 0.0000
359 F A 0.0000
360 L A 0.0000
361 Y A 0.0000
362 I A 1.2510
363 L A 0.0000
364 T A 1.3086
365 I A 1.0370
366 I A 0.7234
367 G A 0.0000
368 R A -0.3320
369 A A 0.0000
370 K A -1.0366
371 E A -1.6383
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Laboratory of Theory of Biopolymers 2018