Chain sequence(s) |
A: MAKLVLSLCFLLFSGCFALREQAQQNECQIQKLNALKPDNRIESEGGFIETWNPNNKPFQCAGVALSRCTLNRNALRRPSYTNGPQEIYIQQGNGIFGMIFPGCPSTYQEPQESQQRGRSQRPQDRHQKVHRFREGDLIAVPTGVAWWMYNNEDTPVVAVSIIDTNSLENQLDQMPRRFYLAGNQEQEFLKYQQQQQGGSQSQKGKQQEEENEGSNILSGFAPEFLKEAFGVNMQIVRNLQGENEEEDSGAIVTVKGGLRVTAPAMRKPQQEEDDDDEEEQPQCVETDKGCQRQSKRSRNGIDETICTMRLRQNIGQNSSPDIYNPQAGSITTATSLDFPALWLLKLSAQYGSLRKNAMFVPHYTLNANSIIYALNGRALVQVVNCNGERVFDGELQEGGVLIVPQNFAVAAKSQSDNFEYVSFKTNDRPSIGNLAGANSLLNALPEEVIQHTFNLKSQQARQVKNNNPFSFLVPPQESQRRAVA
input PDB |
Selected Chain(s) | A |
Distance of aggregation | 10 Å |
FoldX usage | Yes |
pH calculations | Yes |
alphaCutter usage | No |
Dynamic mode | No |
Automated mutations | No |
Downloads | Download all the data |
Simulation log |
[INFO] Logger: Verbosity set to: 2 - [INFO] (00:00:01) [WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow to prevent this behavior) (00:00:01) [INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:01) [INFO] runJob: Creating pdb object from: input.pdb (00:00:01) [INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:03) [INFO] FoldX: Starting FoldX energy minimization (00:00:03) [INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:06:23) [INFO] agg3D: Running pKa-ANI on /STORAGE/DATA/lcbio/aggreskan/7a67d6a92b5de2f/tmp/folded.pdb (00:06:23) [INFO] Main: Simulation completed successfully. (00:09:35) |
The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.
residue index | residue name | chain | Aggrescan4D score | mutation |
---|---|---|---|---|
1 | M | A | 0.8364 | |
2 | A | A | 0.4049 | |
3 | K | A | 0.0468 | |
4 | L | A | 2.1298 | |
5 | V | A | 2.9360 | |
6 | L | A | 2.9576 | |
7 | S | A | 2.4653 | |
8 | L | A | 3.3096 | |
9 | C | A | 3.2499 | |
10 | F | A | 4.1919 | |
11 | L | A | 4.2382 | |
12 | L | A | 3.6606 | |
13 | F | A | 3.3340 | |
14 | S | A | 1.9208 | |
15 | G | A | 1.3750 | |
16 | C | A | 2.0105 | |
17 | F | A | 2.3475 | |
18 | A | A | 1.0730 | |
19 | L | A | 0.5967 | |
20 | R | A | -1.9503 | |
21 | E | A | -3.0005 | |
22 | Q | A | -2.8682 | |
23 | A | A | -2.7974 | |
24 | Q | A | -3.2286 | |
25 | Q | A | -3.1630 | |
26 | N | A | -3.1850 | |
27 | E | A | -3.3336 | |
28 | C | A | -1.9084 | |
29 | Q | A | -2.5739 | |
30 | I | A | 0.0000 | |
31 | Q | A | -2.8616 | |
32 | K | A | -3.3418 | |
33 | L | A | 0.0000 | |
34 | N | A | -2.1238 | |
35 | A | A | -1.3491 | |
36 | L | A | -1.3225 | |
37 | K | A | -2.4865 | |
38 | P | A | -2.0282 | |
39 | D | A | -2.4268 | |
40 | N | A | -2.2879 | |
41 | R | A | -2.5973 | |
42 | I | A | -1.8642 | |
43 | E | A | -2.8688 | |
44 | S | A | -2.4874 | |
45 | E | A | -2.5892 | |
46 | G | A | 0.0000 | |
47 | G | A | -1.1433 | |
48 | F | A | -1.1636 | |
49 | I | A | 0.0000 | |
50 | E | A | -1.7301 | |
51 | T | A | 0.0000 | |
52 | W | A | 0.0000 | |
53 | N | A | -1.2812 | |
54 | P | A | 0.0000 | |
55 | N | A | -1.4110 | |
56 | N | A | -1.1786 | |
57 | K | A | -1.8439 | |
58 | P | A | -1.2502 | |
59 | F | A | 0.0000 | |
60 | Q | A | -1.7383 | |
61 | C | A | -1.2279 | |
62 | A | A | 0.0000 | |
63 | G | A | 0.0000 | |
64 | V | A | 0.0000 | |
65 | A | A | 0.0000 | |
66 | L | A | 0.0000 | |
67 | S | A | 0.0000 | |
68 | R | A | -0.4973 | |
69 | C | A | 0.0000 | |
70 | T | A | -0.3727 | |
71 | L | A | 0.0000 | |
72 | N | A | -2.3530 | |
73 | R | A | -3.5524 | |
74 | N | A | -2.5967 | |
75 | A | A | 0.0000 | |
76 | L | A | -0.2736 | |
77 | R | A | 0.0000 | |
78 | R | A | 0.0000 | |
79 | P | A | 0.4552 | |
80 | S | A | 0.0000 | |
81 | Y | A | 0.4350 | |
82 | T | A | 0.0000 | |
83 | N | A | -0.8321 | |
84 | G | A | 0.0000 | |
85 | P | A | 0.0000 | |
86 | Q | A | 0.0000 | |
87 | E | A | 0.0000 | |
88 | I | A | 0.0000 | |
89 | Y | A | 0.0000 | |
90 | I | A | 0.0000 | |
91 | Q | A | -1.1609 | |
92 | Q | A | -1.3477 | |
93 | G | A | 0.0000 | |
94 | N | A | -2.0880 | |
95 | G | A | 0.0000 | |
96 | I | A | 0.0000 | |
97 | F | A | 0.0000 | |
98 | G | A | 0.0000 | |
99 | M | A | 0.0000 | |
100 | I | A | 0.7083 | |
101 | F | A | 0.0000 | |
102 | P | A | -0.1093 | |
103 | G | A | -0.3429 | |
104 | C | A | -0.1063 | |
105 | P | A | -0.7088 | |
106 | S | A | -1.5515 | |
107 | T | A | -1.1606 | |
108 | Y | A | -1.9397 | |
109 | Q | A | -3.2755 | |
110 | E | A | -3.2272 | |
111 | P | A | -2.3869 | |
112 | Q | A | -3.3169 | |
113 | E | A | -3.4007 | |
114 | S | A | -2.5781 | |
115 | Q | A | -3.7804 | |
116 | Q | A | -3.5911 | |
117 | R | A | -3.5690 | |
118 | G | A | -2.9741 | |
119 | R | A | -3.7410 | |
120 | S | A | -2.8606 | |
121 | Q | A | -3.4300 | |
122 | R | A | -3.4296 | |
123 | P | A | -2.6853 | |
124 | Q | A | -3.7472 | |
125 | D | A | -3.9108 | |
126 | R | A | -3.8285 | |
127 | H | A | -2.1390 | |
128 | Q | A | -1.0932 | |
129 | K | A | -1.1746 | |
130 | V | A | 0.0000 | |
131 | H | A | -0.6488 | |
132 | R | A | -0.7856 | |
133 | F | A | 0.0000 | |
134 | R | A | -2.5403 | |
135 | E | A | -3.0078 | |
136 | G | A | 0.0000 | |
137 | D | A | 0.0000 | |
138 | L | A | 0.0000 | |
139 | I | A | 0.0000 | |
140 | A | A | 0.0000 | |
141 | V | A | 0.0000 | |
142 | P | A | 0.0000 | |
143 | T | A | -0.5455 | |
144 | G | A | -0.3647 | |
145 | V | A | 0.0000 | |
146 | A | A | 0.5165 | |
147 | W | A | 0.0000 | |
148 | W | A | 0.3461 | |
149 | M | A | 0.0000 | |
150 | Y | A | 0.0000 | |
151 | N | A | 0.0000 | |
152 | N | A | -2.5929 | |
153 | E | A | -3.2580 | |
154 | D | A | -3.3973 | |
155 | T | A | -2.0399 | |
156 | P | A | -1.7740 | |
157 | V | A | 0.0000 | |
158 | V | A | -0.4028 | |
159 | A | A | 0.0000 | |
160 | V | A | 0.0000 | |
161 | S | A | 0.0000 | |
162 | I | A | 0.0000 | |
163 | I | A | 0.0000 | |
164 | D | A | 0.0000 | |
165 | T | A | 0.0000 | |
166 | N | A | -1.7261 | |
167 | S | A | 0.0000 | |
168 | L | A | 0.0985 | |
169 | E | A | -1.5272 | |
170 | N | A | -1.4147 | |
171 | Q | A | -1.3268 | |
172 | L | A | -0.3395 | |
173 | D | A | -1.4164 | |
174 | Q | A | -1.8297 | |
175 | M | A | -0.9181 | |
176 | P | A | 0.0000 | |
177 | R | A | -0.5479 | |
178 | R | A | 0.0000 | |
179 | F | A | 0.6976 | |
180 | Y | A | 0.0000 | |
181 | L | A | 0.9193 | |
182 | A | A | 0.3469 | |
183 | G | A | 0.0000 | |
184 | N | A | -2.3710 | |
185 | Q | A | 0.0000 | |
186 | E | A | -2.2890 | |
187 | Q | A | -1.1823 | |
188 | E | A | 0.0000 | |
189 | F | A | 0.0000 | |
190 | L | A | -0.5408 | |
191 | K | A | -1.4724 | |
192 | Y | A | 0.0000 | |
193 | Q | A | -1.9102 | |
194 | Q | A | -2.4731 | |
195 | Q | A | -2.9357 | |
196 | Q | A | -3.0693 | |
197 | Q | A | -3.0441 | |
198 | G | A | -2.5338 | |
199 | G | A | -1.8399 | |
200 | S | A | -1.5764 | |
201 | Q | A | -2.3681 | |
202 | S | A | -2.1127 | |
203 | Q | A | -2.9508 | |
204 | K | A | -4.0450 | |
205 | G | A | -3.9760 | |
206 | K | A | -4.7139 | |
207 | Q | A | -4.8332 | |
208 | Q | A | -5.2619 | |
209 | E | A | -5.4492 | |
210 | E | A | -5.3171 | |
211 | E | A | -4.9770 | |
212 | N | A | -4.0706 | |
213 | E | A | -4.1960 | |
214 | G | A | -2.2261 | |
215 | S | A | -1.2442 | |
216 | N | A | 0.0000 | |
217 | I | A | 1.0538 | |
218 | L | A | 0.6226 | |
219 | S | A | -0.1696 | |
220 | G | A | 0.2743 | |
221 | F | A | 1.1889 | |
222 | A | A | 0.3654 | |
223 | P | A | -0.9488 | |
224 | E | A | -1.6548 | |
225 | F | A | 0.4245 | |
226 | L | A | 0.0000 | |
227 | K | A | -1.7358 | |
228 | E | A | -1.8577 | |
229 | A | A | -0.2305 | |
230 | F | A | 0.7511 | |
231 | G | A | -0.3862 | |
232 | V | A | -0.6299 | |
233 | N | A | -1.7774 | |
234 | M | A | -1.7950 | |
235 | Q | A | -2.0910 | |
236 | I | A | -0.7280 | |
237 | V | A | 0.0000 | |
238 | R | A | -2.9737 | |
239 | N | A | -2.2906 | |
240 | L | A | -0.6620 | |
241 | Q | A | 0.0000 | |
242 | G | A | 0.0000 | |
243 | E | A | -3.6492 | |
244 | N | A | -3.6020 | |
245 | E | A | -3.5550 | |
246 | E | A | -4.2106 | |
247 | E | A | -4.2427 | |
248 | D | A | -4.0584 | |
249 | S | A | 0.0000 | |
250 | G | A | 0.0000 | |
251 | A | A | 0.0000 | |
252 | I | A | 0.0000 | |
253 | V | A | -0.6482 | |
254 | T | A | -1.1097 | |
255 | V | A | -1.3185 | |
256 | K | A | -1.8479 | |
257 | G | A | -1.5313 | |
258 | G | A | -1.6892 | |
259 | L | A | -1.0879 | |
260 | R | A | -1.6287 | |
261 | V | A | -1.0671 | |
262 | T | A | -1.5284 | |
263 | A | A | -0.5024 | |
264 | P | A | -0.3219 | |
265 | A | A | -0.2056 | |
266 | M | A | -0.5456 | |
267 | R | A | -3.0244 | |
268 | K | A | -3.4463 | |
269 | P | A | -3.2265 | |
270 | Q | A | -4.1525 | |
271 | Q | A | -5.0217 | |
272 | E | A | -5.0174 | |
273 | E | A | -5.6958 | |
274 | D | A | -6.0070 | |
275 | D | A | -6.0723 | |
276 | D | A | -5.5136 | |
277 | D | A | -6.1958 | |
278 | E | A | -6.2850 | |
279 | E | A | -5.5009 | |
280 | E | A | -5.1283 | |
281 | Q | A | -3.9451 | |
282 | P | A | -2.8060 | |
283 | Q | A | -1.9664 | |
284 | C | A | -0.5418 | |
285 | V | A | 0.1891 | |
286 | E | A | -1.9193 | |
287 | T | A | -1.9625 | |
288 | D | A | -3.1468 | |
289 | K | A | -3.0663 | |
290 | G | A | -2.1167 | |
291 | C | A | -1.3461 | |
292 | Q | A | -2.5219 | |
293 | R | A | -3.1335 | |
294 | Q | A | -3.1615 | |
295 | S | A | -2.9803 | |
296 | K | A | -4.1402 | |
297 | R | A | -3.5859 | |
298 | S | A | -3.2606 | |
299 | R | A | -3.8145 | |
300 | N | A | -3.2443 | |
301 | G | A | -1.6154 | |
302 | I | A | -0.2101 | |
303 | D | A | -2.2727 | |
304 | E | A | -2.6461 | |
305 | T | A | -0.5674 | |
306 | I | A | 0.4228 | |
307 | C | A | 0.0403 | |
308 | T | A | -0.7875 | |
309 | M | A | 0.0000 | |
310 | R | A | -0.8764 | |
311 | L | A | 0.0000 | |
312 | R | A | -0.8052 | |
313 | Q | A | -1.0618 | |
314 | N | A | -1.5817 | |
315 | I | A | 0.0000 | |
316 | G | A | 0.0000 | |
317 | Q | A | -2.1632 | |
318 | N | A | -2.2120 | |
319 | S | A | -1.6444 | |
320 | S | A | -0.9850 | |
321 | P | A | -0.9668 | |
322 | D | A | -1.3834 | |
323 | I | A | 0.1340 | |
324 | Y | A | 0.8551 | |
325 | N | A | 0.2360 | |
326 | P | A | -0.4250 | |
327 | Q | A | -1.0281 | |
328 | A | A | 0.0000 | |
329 | G | A | 0.0000 | |
330 | S | A | -0.1791 | |
331 | I | A | 0.0000 | |
332 | T | A | 0.0000 | |
333 | T | A | -0.7375 | |
334 | A | A | 0.0000 | |
335 | T | A | -0.4301 | |
336 | S | A | 0.0000 | |
337 | L | A | 0.2236 | |
338 | D | A | -0.8147 | |
339 | F | A | 0.0000 | |
340 | P | A | -0.3078 | |
341 | A | A | 0.0000 | |
342 | L | A | 0.0000 | |
343 | W | A | 0.6761 | |
344 | L | A | 0.4478 | |
345 | L | A | 0.0000 | |
346 | K | A | -0.5045 | |
347 | L | A | 0.0000 | |
348 | S | A | 0.0000 | |
349 | A | A | 0.0000 | |
350 | Q | A | 0.0000 | |
351 | Y | A | 0.0000 | |
352 | G | A | 0.0000 | |
353 | S | A | 0.0000 | |
354 | L | A | 0.0000 | |
355 | R | A | -3.0140 | |
356 | K | A | -3.6244 | |
357 | N | A | -2.3653 | |
358 | A | A | 0.0000 | |
359 | M | A | -0.4637 | |
360 | F | A | 0.0000 | |
361 | V | A | 0.0000 | |
362 | P | A | 0.1794 | |
363 | H | A | 0.0000 | |
364 | Y | A | 0.0893 | |
365 | T | A | 0.0000 | |
366 | L | A | 0.1382 | |
367 | N | A | -0.8502 | |
368 | A | A | 0.0000 | |
369 | N | A | -0.6802 | |
370 | S | A | 0.0000 | |
371 | I | A | 0.0000 | |
372 | I | A | 0.1917 | |
373 | Y | A | 0.0000 | |
374 | A | A | 0.0000 | |
375 | L | A | 0.0000 | |
376 | N | A | -2.0233 | |
377 | G | A | 0.0000 | |
378 | R | A | -3.2721 | |
379 | A | A | 0.0000 | |
380 | L | A | -1.1422 | |
381 | V | A | 0.0000 | |
382 | Q | A | -1.5718 | |
383 | V | A | 0.0000 | |
384 | V | A | -1.7279 | |
385 | N | A | -1.7467 | |
386 | C | A | -0.6303 | |
387 | N | A | -1.9716 | |
388 | G | A | -1.8776 | |
389 | E | A | -3.1800 | |
390 | R | A | -3.5483 | |
391 | V | A | 0.0000 | |
392 | F | A | 0.0000 | |
393 | D | A | -2.6171 | |
394 | G | A | -1.6094 | |
395 | E | A | -2.1908 | |
396 | L | A | 0.0000 | |
397 | Q | A | -2.9782 | |
398 | E | A | -3.0467 | |
399 | G | A | -1.8151 | |
400 | G | A | 0.0000 | |
401 | V | A | 0.0000 | |
402 | L | A | 0.0000 | |
403 | I | A | 0.0000 | |
404 | V | A | 0.0000 | |
405 | P | A | -0.5294 | |
406 | Q | A | -1.2660 | |
407 | N | A | -1.0889 | |
408 | F | A | -0.4467 | |
409 | A | A | -0.3077 | |
410 | V | A | 0.0000 | |
411 | A | A | -0.2241 | |
412 | A | A | -0.6357 | |
413 | K | A | -1.4574 | |
414 | S | A | 0.0000 | |
415 | Q | A | -2.4137 | |
416 | S | A | -2.7188 | |
417 | D | A | -3.3723 | |
418 | N | A | -2.7418 | |
419 | F | A | 0.0000 | |
420 | E | A | 0.0000 | |
421 | Y | A | 0.0000 | |
422 | V | A | 0.0000 | |
423 | S | A | 0.0000 | |
424 | F | A | 0.0000 | |
425 | K | A | 0.0000 | |
426 | T | A | -0.9408 | |
427 | N | A | -1.0407 | |
428 | D | A | 0.0000 | |
429 | R | A | -1.5508 | |
430 | P | A | -0.8995 | |
431 | S | A | -0.1375 | |
432 | I | A | 0.4310 | |
433 | G | A | 0.4381 | |
434 | N | A | 0.0000 | |
435 | L | A | 0.7364 | |
436 | A | A | 0.0802 | |
437 | G | A | 0.0000 | |
438 | A | A | -0.9407 | |
439 | N | A | -0.9892 | |
440 | S | A | 0.0000 | |
441 | L | A | 1.1169 | |
442 | L | A | 0.8581 | |
443 | N | A | -0.4582 | |
444 | A | A | 0.2969 | |
445 | L | A | 0.6476 | |
446 | P | A | -0.5466 | |
447 | E | A | -1.7330 | |
448 | E | A | -2.2446 | |
449 | V | A | -0.3532 | |
450 | I | A | 0.0000 | |
451 | Q | A | -1.9429 | |
452 | H | A | -1.5287 | |
453 | T | A | -0.2099 | |
454 | F | A | 0.3090 | |
455 | N | A | -1.3608 | |
456 | L | A | -1.6585 | |
457 | K | A | -3.1361 | |
458 | S | A | -2.8886 | |
459 | Q | A | -3.0138 | |
460 | Q | A | -3.0745 | |
461 | A | A | 0.0000 | |
462 | R | A | -3.9458 | |
463 | Q | A | -3.3644 | |
464 | V | A | -1.3109 | |
465 | K | A | -2.0184 | |
466 | N | A | -2.8214 | |
467 | N | A | -2.6064 | |
468 | N | A | -1.4668 | |
469 | P | A | -0.9912 | |
470 | F | A | -0.2079 | |
471 | S | A | -0.0734 | |
472 | F | A | 0.5435 | |
473 | L | A | 0.0000 | |
474 | V | A | -0.2366 | |
475 | P | A | 0.0000 | |
476 | P | A | 0.0000 | |
477 | Q | A | -2.5590 | |
478 | E | A | -2.9763 | |
479 | S | A | -2.2803 | |
480 | Q | A | -2.2399 | |
481 | R | A | -2.9710 | |
482 | R | A | -2.6536 | |
483 | A | A | -0.7941 | |
484 | V | A | 0.6157 | |
485 | A | A | -0.1569 |
Calculations for various pH values
This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is globular. Max score is recommended for pH analysis.
pH |
Average A4D Score |
Max A4D Score |
|||
4.0 | -0.7663 | 7.5262 | View | CSV | PDB |
4.5 | -0.8501 | 7.5262 | View | CSV | PDB |
5.0 | -0.9576 | 7.5262 | View | CSV | PDB |
5.5 | -1.0698 | 7.5262 | View | CSV | PDB |
6.0 | -1.1679 | 7.5262 | View | CSV | PDB |
6.5 | -1.2383 | 7.5262 | View | CSV | PDB |
7.0 | -1.2765 | 7.5262 | View | CSV | PDB |
7.5 | -1.2891 | 7.5262 | View | CSV | PDB |
8.0 | -1.2864 | 7.5262 | View | CSV | PDB |
8.5 | -1.2736 | 7.5262 | View | CSV | PDB |
9.0 | -1.2518 | 7.5262 | View | CSV | PDB |