Chain sequence(s) |
A: ITMFKEDLKSHLEEKIVPFWQSLKDDEFGGYYGYMDFNLNIHRKAQKGCVLNSRIWFFSACYNVLKNEKCKELAFHAFEFLKNKFWDKEYEGLFWNVSHKGVPVDMTKHVYVQAFGIYGLSEYYEASGDKEALQMAKKLFEILETKCKRENGYTEQFERNWQEKENRFLSENGVIASKTMNTHLHVLESYTNLYKVLRTKDVYEALEWIVRLFVDKIYKKGTGHLKVFCDNWNELIKAVSYGHDIEASWLLDEAARYLKDEKLKEEVEKLTLEVAQVTLKEAFDGQSLINEMVEDRVDRSKIWWVEAETVVGFFNAYQKSKEEIFLDAAIKTWKFIEEHLVDKRKNSEWLWKVSEDLKALDMPIVEPWKCPYHNGRMCLEIIKRV |
Distance of aggregation | 5 Å |
Dynamic mode | Yes |
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 | |
14 | I | A | 1.3277 | |
15 | T | A | 0.3650 | |
16 | M | A | 1.0403 | |
17 | F | A | 0.0000 | |
18 | K | A | -1.6803 | |
19 | E | A | -1.4613 | |
20 | D | A | -1.0810 | |
21 | L | A | 0.0000 | |
22 | K | A | -1.6064 | |
23 | S | A | -0.4353 | |
24 | H | A | 0.0000 | |
25 | L | A | -0.2299 | |
26 | E | A | -1.9620 | |
27 | E | A | -1.3815 | |
28 | K | A | -0.4084 | |
29 | I | A | 0.1976 | |
30 | V | A | 0.2657 | |
31 | P | A | -0.0776 | |
32 | F | A | 0.0000 | |
33 | W | A | 0.0211 | |
34 | Q | A | -0.6113 | |
35 | S | A | -0.2929 | |
36 | L | A | 0.0000 | |
37 | K | A | -0.5590 | |
38 | D | A | -0.5488 | |
39 | D | A | -1.8821 | |
40 | E | A | -1.7621 | |
41 | F | A | 1.5445 | |
42 | G | A | 0.2081 | |
43 | G | A | -0.5600 | |
44 | Y | A | 0.1108 | |
45 | Y | A | 0.0000 | |
46 | G | A | -0.0618 | |
47 | Y | A | 0.1313 | |
48 | M | A | 0.0000 | |
49 | D | A | -0.7918 | |
50 | F | A | 0.2619 | |
51 | N | A | -0.9098 | |
52 | L | A | 1.2476 | |
53 | N | A | -0.4360 | |
54 | I | A | 0.4434 | |
55 | H | A | -0.4749 | |
56 | R | A | -0.7435 | |
57 | K | A | -1.7511 | |
58 | A | A | -0.5055 | |
59 | Q | A | -1.1890 | |
60 | K | A | 0.0000 | |
61 | G | A | -0.0974 | |
62 | C | A | 0.0000 | |
63 | V | A | 0.2256 | |
64 | L | A | 0.2771 | |
65 | N | A | 0.0000 | |
66 | S | A | 0.0000 | |
67 | R | A | 0.0000 | |
68 | I | A | 0.2187 | |
69 | W | A | 0.0000 | |
70 | F | A | 0.0000 | |
71 | F | A | 0.0000 | |
72 | S | A | 0.0000 | |
73 | A | A | 0.0088 | |
74 | C | A | 0.0000 | |
75 | Y | A | 0.0583 | |
76 | N | A | -1.0236 | |
77 | V | A | 0.7650 | |
78 | L | A | 1.1199 | |
79 | K | A | -1.6735 | |
80 | N | A | -1.9209 | |
81 | E | A | -2.3633 | |
82 | K | A | -1.3250 | |
83 | C | A | -0.2814 | |
84 | K | A | -1.3221 | |
85 | E | A | -0.7010 | |
86 | L | A | 0.0000 | |
87 | A | A | 0.0000 | |
88 | F | A | 1.8261 | |
89 | H | A | 0.0185 | |
90 | A | A | 0.0000 | |
91 | F | A | 0.4348 | |
92 | E | A | -1.0285 | |
93 | F | A | -0.0339 | |
94 | L | A | 0.0565 | |
95 | K | A | -2.0864 | |
96 | N | A | -1.7785 | |
97 | K | A | -1.3242 | |
98 | F | A | 0.0000 | |
99 | W | A | 0.0000 | |
100 | D | A | -0.9535 | |
101 | K | A | -2.3167 | |
102 | E | A | -2.1276 | |
103 | Y | A | -0.3514 | |
104 | E | A | -1.2868 | |
105 | G | A | 0.0000 | |
106 | L | A | 0.0000 | |
107 | F | A | 0.0000 | |
108 | W | A | 0.1787 | |
109 | N | A | -0.1835 | |
110 | V | A | 0.1876 | |
111 | S | A | -0.1151 | |
112 | H | A | -0.2379 | |
113 | K | A | -1.6275 | |
114 | G | A | -0.4734 | |
115 | V | A | 1.2770 | |
116 | P | A | 0.4120 | |
117 | V | A | 0.4937 | |
118 | D | A | -0.6274 | |
119 | M | A | 0.8141 | |
120 | T | A | 0.1841 | |
121 | K | A | 0.0000 | |
122 | H | A | -0.1756 | |
123 | V | A | 0.0000 | |
124 | Y | A | 0.2048 | |
125 | V | A | 0.0000 | |
126 | Q | A | 0.0000 | |
127 | A | A | 0.0000 | |
128 | F | A | 0.0000 | |
129 | G | A | 0.0000 | |
130 | I | A | 0.0000 | |
131 | Y | A | 0.1329 | |
132 | G | A | 0.0000 | |
133 | L | A | 0.1993 | |
134 | S | A | 0.0000 | |
135 | E | A | 0.0000 | |
136 | Y | A | 0.3930 | |
137 | Y | A | 0.0598 | |
138 | E | A | -1.2843 | |
139 | A | A | -0.2033 | |
140 | S | A | -0.1795 | |
141 | G | A | -0.5303 | |
142 | D | A | -0.6482 | |
143 | K | A | -2.0867 | |
144 | E | A | -2.1376 | |
145 | A | A | 0.0000 | |
146 | L | A | 0.0000 | |
147 | Q | A | -0.5367 | |
148 | M | A | -0.0012 | |
149 | A | A | 0.0000 | |
150 | K | A | -1.0068 | |
151 | K | A | -0.8990 | |
152 | L | A | 0.0000 | |
153 | F | A | -0.0897 | |
154 | E | A | -1.8298 | |
155 | I | A | -0.1294 | |
156 | L | A | 0.0000 | |
157 | E | A | -1.0781 | |
158 | T | A | -0.3254 | |
159 | K | A | -0.7955 | |
160 | C | A | -0.2925 | |
161 | K | A | -1.1227 | |
162 | R | A | -1.2444 | |
163 | E | A | -2.1886 | |
164 | N | A | -1.6109 | |
165 | G | A | -0.3885 | |
166 | Y | A | 0.0000 | |
167 | T | A | -0.0082 | |
168 | E | A | 0.0000 | |
169 | Q | A | -0.3347 | |
170 | F | A | 0.0000 | |
171 | E | A | -0.6640 | |
172 | R | A | -2.1546 | |
173 | N | A | -1.4715 | |
174 | W | A | 0.3185 | |
175 | Q | A | -1.1305 | |
176 | E | A | -1.0253 | |
177 | K | A | -1.4575 | |
178 | E | A | -1.2144 | |
179 | N | A | -0.9738 | |
180 | R | A | -0.5790 | |
181 | F | A | 2.1853 | |
182 | L | A | 1.3531 | |
183 | S | A | -0.3649 | |
184 | E | A | -2.0918 | |
185 | N | A | -1.6937 | |
186 | G | A | -0.4978 | |
187 | V | A | 1.4828 | |
188 | I | A | 2.4359 | |
189 | A | A | 0.0000 | |
190 | S | A | -0.1023 | |
191 | K | A | 0.0000 | |
192 | T | A | 0.0000 | |
193 | M | A | 0.0000 | |
194 | N | A | -0.5445 | |
195 | T | A | 0.0000 | |
196 | H | A | 0.0000 | |
197 | L | A | 0.0000 | |
198 | H | A | 0.0000 | |
199 | V | A | 0.0000 | |
200 | L | A | 0.0000 | |
201 | E | A | 0.0000 | |
202 | S | A | 0.0000 | |
203 | Y | A | 0.0000 | |
204 | T | A | 0.0000 | |
205 | N | A | 0.0000 | |
206 | L | A | 0.0000 | |
207 | Y | A | 0.0000 | |
208 | K | A | -0.7904 | |
209 | V | A | 0.0000 | |
210 | L | A | 0.4905 | |
211 | R | A | -1.3805 | |
212 | T | A | -0.6064 | |
213 | K | A | -1.8596 | |
214 | D | A | -1.9909 | |
215 | V | A | -0.0487 | |
216 | Y | A | -0.1334 | |
217 | E | A | -1.6333 | |
218 | A | A | 0.0000 | |
219 | L | A | 0.0000 | |
220 | E | A | -0.2759 | |
221 | W | A | 0.4138 | |
222 | I | A | 0.0000 | |
223 | V | A | 0.0000 | |
224 | R | A | -1.7353 | |
225 | L | A | -0.3520 | |
226 | F | A | 0.0000 | |
227 | V | A | 0.1294 | |
228 | D | A | -1.9603 | |
229 | K | A | -2.1390 | |
230 | I | A | 0.0000 | |
231 | Y | A | 0.0000 | |
232 | K | A | -1.5455 | |
233 | K | A | -1.9892 | |
234 | G | A | -0.8070 | |
235 | T | A | -0.1565 | |
236 | G | A | 0.0000 | |
237 | H | A | 0.0000 | |
238 | L | A | 0.0000 | |
239 | K | A | -0.4610 | |
240 | V | A | 0.3060 | |
241 | F | A | 0.3428 | |
242 | C | A | 0.0000 | |
243 | D | A | -1.2009 | |
244 | N | A | -1.3755 | |
245 | W | A | -0.0797 | |
246 | N | A | -1.5112 | |
247 | E | A | -1.7508 | |
248 | L | A | 1.3080 | |
249 | I | A | 0.6246 | |
250 | K | A | -1.5858 | |
251 | A | A | -0.1119 | |
252 | V | A | 0.8438 | |
253 | S | A | 0.0000 | |
254 | Y | A | 0.1529 | |
255 | G | A | 0.0000 | |
256 | H | A | -0.1938 | |
257 | D | A | 0.0000 | |
258 | I | A | 0.0000 | |
259 | E | A | 0.0000 | |
260 | A | A | 0.0000 | |
261 | S | A | 0.0000 | |
262 | W | A | 0.1138 | |
263 | L | A | 0.0000 | |
264 | L | A | 0.0000 | |
265 | D | A | 0.0000 | |
266 | E | A | 0.0000 | |
267 | A | A | 0.0000 | |
268 | A | A | 0.0000 | |
269 | R | A | -0.5827 | |
270 | Y | A | 0.5461 | |
271 | L | A | -0.0532 | |
272 | K | A | -2.0124 | |
273 | D | A | -2.4707 | |
274 | E | A | -2.5276 | |
275 | K | A | -2.1750 | |
276 | L | A | -0.2044 | |
277 | K | A | -0.9054 | |
278 | E | A | -2.2289 | |
279 | E | A | -1.3188 | |
280 | V | A | 0.0000 | |
281 | E | A | -1.2086 | |
282 | K | A | -1.9009 | |
283 | L | A | -0.1272 | |
284 | T | A | 0.0000 | |
285 | L | A | 0.2024 | |
286 | E | A | -0.8349 | |
287 | V | A | 0.0000 | |
288 | A | A | 0.0000 | |
289 | Q | A | -0.8062 | |
290 | V | A | 0.2232 | |
291 | T | A | 0.0000 | |
292 | L | A | -0.1243 | |
293 | K | A | -1.5565 | |
294 | E | A | -2.0386 | |
295 | A | A | 0.0530 | |
296 | F | A | 1.5884 | |
297 | D | A | -1.5090 | |
298 | G | A | -0.6655 | |
299 | Q | A | -0.4122 | |
300 | S | A | -0.2345 | |
301 | L | A | 0.1960 | |
302 | I | A | 0.1746 | |
303 | N | A | 0.0000 | |
304 | E | A | -0.2981 | |
305 | M | A | 0.5355 | |
306 | V | A | 0.0822 | |
307 | E | A | -2.0327 | |
308 | D | A | -2.4702 | |
309 | R | A | -1.7384 | |
310 | V | A | 0.9875 | |
311 | D | A | -1.5551 | |
312 | R | A | -0.6038 | |
313 | S | A | -0.1149 | |
314 | K | A | -0.2273 | |
315 | I | A | 0.0000 | |
316 | W | A | 0.0000 | |
317 | W | A | 0.0000 | |
318 | V | A | 0.0000 | |
319 | E | A | 0.0000 | |
320 | A | A | 0.0000 | |
321 | E | A | 0.0000 | |
322 | T | A | 0.0000 | |
323 | V | A | 0.0000 | |
324 | V | A | 0.0000 | |
325 | G | A | 0.0000 | |
326 | F | A | 0.0000 | |
327 | F | A | 0.0000 | |
328 | N | A | 0.0000 | |
329 | A | A | 0.0000 | |
330 | Y | A | 0.0000 | |
331 | Q | A | -1.1384 | |
332 | K | A | -0.5525 | |
333 | S | A | -0.4139 | |
334 | K | A | -2.0580 | |
335 | E | A | -2.4905 | |
336 | E | A | -2.0117 | |
337 | I | A | 0.4786 | |
338 | F | A | 0.0000 | |
339 | L | A | 0.0000 | |
340 | D | A | -0.7084 | |
341 | A | A | 0.0000 | |
342 | A | A | 0.0000 | |
343 | I | A | 0.6980 | |
344 | K | A | -0.9931 | |
345 | T | A | 0.0000 | |
346 | W | A | 0.0000 | |
347 | K | A | -1.7084 | |
348 | F | A | 0.2243 | |
349 | I | A | 0.0000 | |
350 | E | A | -0.8807 | |
351 | E | A | -1.6885 | |
352 | H | A | -0.4962 | |
353 | L | A | 0.0000 | |
354 | V | A | 0.0000 | |
355 | D | A | -0.5276 | |
356 | K | A | -2.0781 | |
357 | R | A | -2.4672 | |
358 | K | A | -2.2601 | |
359 | N | A | -1.5853 | |
360 | S | A | -0.3274 | |
361 | E | A | -0.3225 | |
362 | W | A | 0.0531 | |
363 | L | A | 0.0000 | |
364 | W | A | 0.0000 | |
365 | K | A | -0.7987 | |
366 | V | A | 0.0000 | |
367 | S | A | -0.1124 | |
368 | E | A | -0.5903 | |
369 | D | A | -1.5289 | |
370 | L | A | 0.8651 | |
371 | K | A | -1.4345 | |
372 | A | A | -0.1251 | |
373 | L | A | 0.7285 | |
374 | D | A | -0.8019 | |
375 | M | A | -0.1316 | |
376 | P | A | -0.2357 | |
377 | I | A | 0.0000 | |
378 | V | A | 0.0000 | |
379 | E | A | -0.4344 | |
380 | P | A | -0.1677 | |
381 | W | A | 0.0185 | |
382 | K | A | -1.2685 | |
383 | C | A | 0.0000 | |
384 | P | A | -0.0267 | |
385 | Y | A | 0.0000 | |
386 | H | A | 0.0000 | |
387 | N | A | -0.1551 | |
388 | G | A | -0.1040 | |
389 | R | A | -0.1917 | |
390 | M | A | 0.0000 | |
391 | C | A | 0.0000 | |
392 | L | A | 0.0000 | |
393 | E | A | -0.2878 | |
394 | I | A | 0.0000 | |
395 | I | A | -0.0503 | |
396 | K | A | -1.7638 | |
397 | R | A | -0.6152 | |
398 | V | A | 1.6614 |
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, -0.3828 in this case) is selected and presented in A3D results.