Project name: c06a25a6c13a538

Status: done

submitted: 2019-02-08 16:16:13, status changed: 2019-02-08 18:58:57
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Chain sequence(s) B: LDNGLARTPTMGWLHWERFMCNLDCQEEPDSCISEKLFMEMAELMVSEGWKDAGYEYLCIDDCWMAPQRDSEGRLQADPQRFPHGIRQLANYVHSKGLKLGIYADVGNKTCAGFPGSFGYYDIDAQTFADWGVDLLKFDGCYCDSLENLADGYKHMSLALNRTGRSIVYSCEWPLYMWPFQKPNYTEIRQYCNHWRNFADIDDSWKSIKSILDWTSFNQERIVDVAGPGGWNDPDMLVIGNFGLSWNQQVTQMALWAIMAAPLFMSNDLRHISPQAKALLQDKDVIAINQDPLGKQGYQLRQGDNFEVWERPLSGLAWAVAMINRQEIGGPRSYTIAVASLGKGVACNPACFITQLLPVKRKLGFYEWTSRLRSHINPTGTVLLQLENTMQ
Distance of aggregation 10 Å
Dynamic mode Yes
Show buried residues

Minimal score value
-3.5406
Maximal score value
1.8391
Average score
-0.6254
Total score value
-244.5425

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
32 L B -0.2202
33 D B -2.0273
34 N B -1.8981
35 G B -1.3941
36 L B -0.7889
37 A B 0.0000
38 R B -1.4710
39 T B -0.7473
40 P B 0.0000
41 T B 0.1126
42 M B 0.4188
43 G B 0.0000
44 W B 0.0000
45 L B 0.0000
46 H B 0.0000
47 W B 0.2136
48 E B -0.5417
49 R B -0.8993
50 F B 0.0000
51 M B 0.5303
52 C B -0.1209
53 N B -1.0294
54 L B -0.1849
55 D B -1.4488
56 C B -1.5132
57 Q B -2.4983
58 E B -3.2263
59 E B -2.8905
60 P B -2.4060
61 D B -3.1246
62 S B -2.2663
63 C B 0.0000
64 I B 0.0000
65 S B -1.4469
66 E B -1.6540
67 K B -2.2876
68 L B -1.4283
69 F B 0.0000
70 M B -1.2738
71 E B -1.6690
72 M B 0.0000
73 A B 0.0000
74 E B -1.4283
75 L B -0.3432
76 M B 0.0000
77 V B -0.1422
78 S B -0.9690
79 E B -2.2902
80 G B -1.7727
81 W B -1.0983
82 K B -2.1601
83 D B -2.8677
84 A B 0.0000
85 G B 0.0000
86 Y B 0.7029
87 E B 0.0000
88 Y B 0.0000
89 L B 0.0000
90 C B 0.0000
91 I B -0.1082
92 D B -0.7940
93 D B -1.3098
94 C B 0.0000
95 W B -0.2663
96 M B 0.0000
97 A B 0.0000
98 P B 0.0000
99 Q B -2.6310
100 R B -2.7807
101 D B -3.5406
102 S B -3.2271
103 E B -3.0955
104 G B -3.3958
105 R B -3.3297
106 L B -1.7045
107 Q B -1.1374
108 A B 0.0000
109 D B -1.3045
110 P B -1.4034
111 Q B -2.0754
112 R B -1.6147
113 F B 0.0000
114 P B -1.5994
115 H B -1.9255
116 G B 0.0000
117 I B 0.0000
118 R B -2.4886
119 Q B -1.9834
120 L B 0.0000
121 A B 0.0000
122 N B -2.3765
123 Y B -1.2246
124 V B 0.0000
125 H B -1.8340
126 S B -1.6288
127 K B -2.3086
128 G B -1.2541
129 L B 0.0000
130 K B -0.8020
131 L B 0.0000
132 G B 0.0000
133 I B 0.0000
134 Y B 0.0000
135 A B 0.0000
136 D B 0.0000
137 V B -0.3371
138 G B -0.8848
139 N B -1.7530
140 K B -1.8556
141 T B 0.0000
142 C B 0.2023
143 A B -0.3462
144 G B -0.8264
145 F B 0.0000
146 P B -1.2879
147 G B -1.6800
148 S B 0.0000
149 F B 0.0000
150 G B -0.2586
151 Y B 0.7272
152 Y B 0.3570
153 D B -0.2532
154 I B 0.9317
155 D B 0.0000
156 A B 0.0000
157 Q B -0.9630
158 T B -0.7238
159 F B 0.0000
160 A B -1.1522
161 D B -2.4092
162 W B 0.0000
163 G B -1.6043
164 V B 0.0000
165 D B 0.0000
166 L B 0.0960
167 L B 0.0000
168 K B 0.0000
169 F B 0.0000
170 D B 0.0000
171 G B 0.0000
172 C B 0.6263
173 Y B 0.8648
174 C B 0.2593
175 D B -1.4044
176 S B -1.0173
177 L B -0.1219
178 E B -1.5961
179 N B -2.0360
180 L B 0.0000
181 A B -0.9002
182 D B -1.4554
183 G B 0.0000
184 Y B 0.0000
185 K B -0.3701
186 H B -0.5725
187 M B 0.0000
188 S B 0.0152
189 L B 0.4080
190 A B 0.0000
191 L B 0.0000
192 N B -1.3548
193 R B -1.6444
194 T B -1.1511
195 G B -1.3181
196 R B -1.0486
197 S B -0.7634
198 I B 0.0000
199 V B 0.0000
200 Y B 0.0000
201 S B 0.0000
202 C B 0.0000
203 E B -0.0080
204 W B 0.0000
205 P B 0.0000
206 L B 0.7816
207 Y B 1.1927
208 M B 0.0000
209 W B 0.6822
210 P B 0.6773
211 F B 1.4664
212 Q B -0.5028
213 K B -0.6144
214 P B -0.8114
215 N B -1.7775
216 Y B -1.0308
217 T B -1.0466
218 E B -2.0960
219 I B -1.0412
220 R B 0.0000
221 Q B -1.0671
222 Y B -0.3066
223 C B 0.0000
224 N B 0.0000
225 H B 0.0000
226 W B 0.0000
227 R B 0.0000
228 N B 0.4918
229 F B 0.3878
230 A B -0.5316
231 D B -2.0558
232 I B -1.6951
233 D B -3.1753
234 D B -2.9513
235 S B -1.9015
236 W B -1.3751
237 K B -2.4496
238 S B -2.1705
239 I B 0.0000
240 K B -1.5689
241 S B -1.3447
242 I B 0.0000
243 L B 0.0000
244 D B -1.5032
245 W B 0.2415
246 T B 0.0000
247 S B -0.4789
248 F B 0.3407
249 N B 0.0000
250 Q B -0.3184
251 E B -1.3348
252 R B -0.8239
253 I B 0.1013
254 V B 0.4499
255 D B -0.8556
256 V B 0.2959
257 A B 0.1371
258 G B 0.0000
259 P B -0.6599
260 G B -1.2683
261 G B 0.0000
262 W B 0.0000
263 N B -0.1708
264 D B 0.0000
265 P B -0.1229
266 D B -0.2277
267 M B 0.0165
268 L B 0.0000
269 V B 0.0000
270 I B 0.1068
271 G B 0.0000
272 N B -0.8659
273 F B -0.6868
274 G B -0.7295
275 L B 0.0307
276 S B -0.2351
277 W B -0.6309
278 N B -1.3684
279 Q B -0.8788
280 Q B 0.0000
281 V B 0.0000
282 T B 0.0000
283 Q B 0.0000
284 M B 0.0082
285 A B 0.0000
286 L B 0.0000
287 W B 0.0000
288 A B 0.0000
289 I B 0.0000
290 M B 0.0000
291 A B 0.0000
292 A B 0.0000
293 P B -0.0640
294 L B 0.0000
295 F B 0.0000
296 M B 0.2301
297 S B 0.0000
298 N B 0.0000
299 D B -1.2292
300 L B -1.3284
301 R B -2.1964
302 H B -1.6568
303 I B -0.9574
304 S B -1.0097
305 P B -1.0567
306 Q B -1.2604
307 A B -0.9164
308 K B -0.9981
309 A B -0.8221
310 L B 0.0000
311 L B -0.8620
312 Q B -1.7215
313 D B -1.3323
314 K B -2.1638
315 D B -1.5941
316 V B 0.0000
317 I B -0.8243
318 A B -1.0230
319 I B 0.0000
320 N B 0.0000
321 Q B -0.8146
322 D B -0.4894
323 P B -0.2087
324 L B 0.7846
325 G B -0.0217
326 K B 0.0000
327 Q B -0.6918
328 G B -0.4368
329 Y B 0.1365
330 Q B -0.2675
331 L B 0.4888
332 R B -1.3772
333 Q B -2.3092
334 G B -2.0188
335 D B -2.9098
336 N B -2.2721
337 F B -1.4514
338 E B -1.1840
339 V B -0.1782
340 W B 0.0000
341 E B 0.0000
342 R B 0.0000
343 P B -0.1820
344 L B 0.0000
345 S B 0.1304
346 G B -0.0487
347 L B 0.3590
348 A B -0.3097
349 W B 0.0000
350 A B 0.0000
351 V B 0.0000
352 A B 0.0000
353 M B 0.0000
354 I B 0.0000
355 N B 0.0000
356 R B -1.5753
357 Q B -1.3538
358 E B -1.2438
359 I B 0.5414
360 G B -0.3863
361 G B -0.7033
362 P B -1.0225
363 R B -1.5426
364 S B -1.1817
365 Y B -0.4925
366 T B -0.5511
367 I B -0.4244
368 A B -0.3752
369 V B 0.0000
370 A B -0.5633
371 S B -0.7028
372 L B -0.0788
373 G B -0.4924
374 K B -1.6430
375 G B -0.8482
376 V B 0.3669
377 A B 0.0000
378 C B 0.0000
379 N B -0.6095
380 P B -0.6976
381 A B -0.4598
382 C B 0.0000
383 F B 0.7405
384 I B 0.0000
385 T B 0.0000
386 Q B -0.8820
387 L B -0.6868
388 L B -0.4406
389 P B -0.0828
390 V B 0.1493
391 K B -1.9671
392 R B -2.6547
393 K B -1.8135
394 L B 0.7245
395 G B 1.0349
396 F B 1.8391
397 Y B 0.0000
398 E B -1.4705
399 W B -0.7863
400 T B -0.6749
401 S B -0.8112
402 R B -1.3307
403 L B 0.0000
404 R B -1.6329
405 S B 0.0000
406 H B -1.2368
407 I B 0.0000
408 N B -1.2827
409 P B -1.2479
410 T B -1.2150
411 G B 0.0000
412 T B 0.0000
413 V B 0.0000
414 L B 0.0000
415 L B 0.0000
416 Q B -0.5877
417 L B 0.0000
418 E B -1.1320
419 N B -0.6226
420 T B -0.5409
421 M B -0.2140
422 Q B -1.0495

Above is the comparison between the input structure and the most aggregation prone model (predicted in the flexibility simulations, download both models in the PDB file format , download table with rmsd values ). The picture presents the most aggregation prone model (in blue) superimposed on the input structure (in red). The plot shows rmsd profile (distances between residues of the superimposed structures).

Dynamic mode uses CABS-flex simulations of protein structure fluctuations. The structure fluctuations may have impact on the size and extent of aggregation "hot-spots" on the protein surface. The dynamic mode uses the following pipeline: (1) based on the input structure, CABS-flex predicts a set of different models reflecting protein dynamics in solution; (2) for each of these models A3D score is calculated; (3) finally, the most aggregation prone model (the model with the highest A3D score, -0.6254 in this case) is selected and presented in A3D results.


 

Laboratory of Theory of Biopolymers 2015