Chain sequence(s) |
A: YMLTNSELLSLINDMPITNDQKKLMSSNVQIVRQQSYSIMSIIKEEVLAYVVQLPLYGVIDTPCWKLHTSPLCTTNTKEGSNICLTRTDRGWYCDNAGSVSFFPQAETCKVQSNRVFCDTMNSLTLPSEVNLCNIDIFNPKYDCKIMTSKTDVSSSVITSLGAIVSCYGKTKCTASNKNRGIIKTFSNGCDYVAEAAAKEAAAKAQRQNKPPNKKKPNNDFHFEVFNFVPCSICSNNPTCWAICKRIPNKKNKKPGKKNQTTTKPTKKPTTKTTNKKDPKPQTTKPKKERKKEKEVLLAEAAAKEAAAKAPFNNESFNWTGVTQNLGTSSACIRRSNNNSFFSRLNWLTHLNGFKYPALNVTMPNNEQFDKLYIWGVHHPGTDKDQIFLYAQASGRITVSTAEAAAKEAAAKAIVSSYVCSGLVGDTPRKNDSSSSSHCLDPNNEEGGHPDPGVKGWAFDDGNDVWMGRTINETSRLGYETFKVIEGWSNPK
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 partially or entirely disordered. Average score is recommended for pH analysis. (00:00:02) [INFO] FoldX: Starting FoldX energy minimization (00:00:02) [INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:05:13) [INFO] agg3D: Running pKa-ANI on /STORAGE/DATA/lcbio/aggreskan/839a00633e51e8b/tmp/folded.pdb (00:05:13) [INFO] Main: Simulation completed successfully. (00:07:32) |
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 | Y | A | 1.4551 | |
2 | M | A | 1.5487 | |
3 | L | A | 0.1512 | |
4 | T | A | -0.6229 | |
5 | N | A | -1.5865 | |
6 | S | A | -1.2283 | |
7 | E | A | -1.5530 | |
8 | L | A | 0.0000 | |
9 | L | A | -1.0173 | |
10 | S | A | -1.1777 | |
11 | L | A | -0.7015 | |
12 | I | A | 0.0000 | |
13 | N | A | -2.4291 | |
14 | D | A | -2.1570 | |
15 | M | A | -0.9074 | |
16 | P | A | -0.3916 | |
17 | I | A | -0.7128 | |
18 | T | A | -1.6483 | |
19 | N | A | -2.8709 | |
20 | D | A | -3.2294 | |
21 | Q | A | 0.0000 | |
22 | K | A | -2.3810 | |
23 | K | A | -3.0441 | |
24 | L | A | 0.0000 | |
25 | M | A | 0.0000 | |
26 | S | A | -1.2810 | |
27 | S | A | -0.7516 | |
28 | N | A | 0.0000 | |
29 | V | A | -0.7661 | |
30 | Q | A | -1.7239 | |
31 | I | A | -1.0038 | |
32 | V | A | 0.0000 | |
33 | R | A | -1.4648 | |
34 | Q | A | -1.6796 | |
35 | Q | A | -1.1135 | |
36 | S | A | -0.2877 | |
37 | Y | A | 1.1393 | |
38 | S | A | 1.4504 | |
39 | I | A | 1.8305 | |
40 | M | A | 2.2789 | |
41 | S | A | 1.8137 | |
42 | I | A | 2.5681 | |
43 | I | A | 1.9939 | |
44 | K | A | -0.9895 | |
45 | E | A | -2.3958 | |
46 | E | A | -1.7850 | |
47 | V | A | 1.1170 | |
48 | L | A | 2.1719 | |
49 | A | A | 2.3345 | |
50 | Y | A | 2.3791 | |
51 | V | A | 2.3285 | |
52 | V | A | 1.3948 | |
53 | Q | A | 0.1514 | |
54 | L | A | 0.3934 | |
55 | P | A | 0.2518 | |
56 | L | A | 1.4411 | |
57 | Y | A | 1.1504 | |
58 | G | A | 1.0141 | |
59 | V | A | 1.4638 | |
60 | I | A | -0.0817 | |
61 | D | A | -1.6290 | |
62 | T | A | -0.8535 | |
63 | P | A | -0.8542 | |
64 | C | A | -0.6067 | |
65 | W | A | -0.0200 | |
66 | K | A | -0.5872 | |
67 | L | A | -0.6582 | |
68 | H | A | -0.1352 | |
69 | T | A | 0.0845 | |
70 | S | A | 0.0000 | |
71 | P | A | 0.0000 | |
72 | L | A | 1.3268 | |
73 | C | A | 0.0000 | |
74 | T | A | -0.2514 | |
75 | T | A | -0.9565 | |
76 | N | A | -2.0500 | |
77 | T | A | -1.9846 | |
78 | K | A | -3.1292 | |
79 | E | A | -3.1752 | |
80 | G | A | -2.3458 | |
81 | S | A | -1.8860 | |
82 | N | A | -1.5494 | |
83 | I | A | 0.0574 | |
84 | C | A | 0.0000 | |
85 | L | A | 1.0011 | |
86 | T | A | 0.0000 | |
87 | R | A | -0.1326 | |
88 | T | A | -0.4962 | |
89 | D | A | 0.0000 | |
90 | R | A | -1.5308 | |
91 | G | A | 0.0000 | |
92 | W | A | -0.5970 | |
93 | Y | A | 0.0000 | |
94 | C | A | 0.0000 | |
95 | D | A | -1.2888 | |
96 | N | A | -0.5637 | |
97 | A | A | -0.3372 | |
98 | G | A | -0.8192 | |
99 | S | A | -0.8330 | |
100 | V | A | 0.0000 | |
101 | S | A | 0.0000 | |
102 | F | A | 0.0000 | |
103 | F | A | 0.0000 | |
104 | P | A | -1.0940 | |
105 | Q | A | -2.0763 | |
106 | A | A | -1.8766 | |
107 | E | A | -2.1259 | |
108 | T | A | -1.6544 | |
109 | C | A | 0.0000 | |
110 | K | A | -0.6865 | |
111 | V | A | 0.6148 | |
112 | Q | A | -0.5007 | |
113 | S | A | -0.7964 | |
114 | N | A | -1.4018 | |
115 | R | A | -1.2194 | |
116 | V | A | -0.1231 | |
117 | F | A | 0.0000 | |
118 | C | A | -0.9713 | |
119 | D | A | -1.4894 | |
120 | T | A | -0.4272 | |
121 | M | A | -0.1422 | |
122 | N | A | -0.8929 | |
123 | S | A | -0.0634 | |
124 | L | A | 1.0417 | |
125 | T | A | 0.4264 | |
126 | L | A | 0.0053 | |
127 | P | A | -0.6896 | |
128 | S | A | -0.9950 | |
129 | E | A | -1.6338 | |
130 | V | A | 0.0000 | |
131 | N | A | -0.5627 | |
132 | L | A | -0.2653 | |
133 | C | A | 0.0000 | |
134 | N | A | -0.1822 | |
135 | I | A | 1.3408 | |
136 | D | A | 0.2978 | |
137 | I | A | 0.5110 | |
138 | F | A | 1.3804 | |
139 | N | A | -0.2045 | |
140 | P | A | -1.0103 | |
141 | K | A | -2.0384 | |
142 | Y | A | -1.8527 | |
143 | D | A | -2.1119 | |
144 | C | A | 0.0000 | |
145 | K | A | -1.7078 | |
146 | I | A | 0.0999 | |
147 | M | A | 0.6124 | |
148 | T | A | 0.4284 | |
149 | S | A | -0.4059 | |
150 | K | A | -1.6700 | |
151 | T | A | -1.0588 | |
152 | D | A | -0.8435 | |
153 | V | A | 0.2137 | |
154 | S | A | -0.3921 | |
155 | S | A | 0.0359 | |
156 | S | A | 0.4338 | |
157 | V | A | 1.4079 | |
158 | I | A | 2.3245 | |
159 | T | A | 1.2795 | |
160 | S | A | 0.5965 | |
161 | L | A | 1.2596 | |
162 | G | A | 0.8702 | |
163 | A | A | 1.0844 | |
164 | I | A | 0.7853 | |
165 | V | A | 0.0000 | |
166 | S | A | 0.0000 | |
167 | C | A | 0.0000 | |
168 | Y | A | 0.0000 | |
169 | G | A | -1.8619 | |
170 | K | A | -2.4576 | |
171 | T | A | -1.9021 | |
172 | K | A | -2.2808 | |
173 | C | A | -1.3683 | |
174 | T | A | -0.3975 | |
175 | A | A | 0.0448 | |
176 | S | A | -0.6088 | |
177 | N | A | -2.1440 | |
178 | K | A | -2.8491 | |
179 | N | A | -2.7876 | |
180 | R | A | -2.4341 | |
181 | G | A | -1.1715 | |
182 | I | A | 0.6819 | |
183 | I | A | -0.1989 | |
184 | K | A | -0.8310 | |
185 | T | A | -0.6133 | |
186 | F | A | -1.0604 | |
187 | S | A | -1.2695 | |
188 | N | A | -1.8484 | |
189 | G | A | -0.6682 | |
190 | C | A | -0.2377 | |
191 | D | A | -1.0524 | |
192 | Y | A | 0.4553 | |
193 | V | A | 0.1794 | |
194 | A | A | -0.4186 | |
195 | E | A | -1.5851 | |
196 | A | A | -1.5533 | |
197 | A | A | -1.4752 | |
198 | A | A | -2.3980 | |
199 | K | A | -3.3843 | |
200 | E | A | -3.4119 | |
201 | A | A | -2.2467 | |
202 | A | A | -3.0062 | |
203 | A | A | -2.9385 | |
204 | K | A | -3.8299 | |
205 | A | A | -3.3353 | |
206 | Q | A | -3.8751 | |
207 | R | A | -4.5765 | |
208 | Q | A | -3.9819 | |
209 | N | A | -3.8692 | |
210 | K | A | -3.7942 | |
211 | P | A | -2.2345 | |
212 | P | A | -2.4973 | |
213 | N | A | -2.8529 | |
214 | K | A | -3.5926 | |
215 | K | A | -3.8722 | |
216 | K | A | -3.4592 | |
217 | P | A | -2.6150 | |
218 | N | A | -2.8934 | |
219 | N | A | -2.6262 | |
220 | D | A | -1.9145 | |
221 | F | A | 0.3990 | |
222 | H | A | 0.0183 | |
223 | F | A | 1.5393 | |
224 | E | A | 0.3098 | |
225 | V | A | 2.0853 | |
226 | F | A | 2.6639 | |
227 | N | A | 1.2500 | |
228 | F | A | 2.8633 | |
229 | V | A | 3.0303 | |
230 | P | A | 1.6189 | |
231 | C | A | 1.4015 | |
232 | S | A | 1.0768 | |
233 | I | A | 2.0110 | |
234 | C | A | 0.0000 | |
235 | S | A | -0.4332 | |
236 | N | A | -1.5303 | |
237 | N | A | -1.2981 | |
238 | P | A | -0.5572 | |
239 | T | A | 0.1436 | |
240 | C | A | 0.6164 | |
241 | W | A | 0.3554 | |
242 | A | A | 0.2711 | |
243 | I | A | 1.5884 | |
244 | C | A | 0.8473 | |
245 | K | A | -1.3560 | |
246 | R | A | -1.2617 | |
247 | I | A | 0.3552 | |
248 | P | A | -1.2023 | |
249 | N | A | -2.6626 | |
250 | K | A | -3.2403 | |
251 | K | A | -3.8562 | |
252 | N | A | -3.8905 | |
253 | K | A | -3.5657 | |
254 | K | A | -3.0354 | |
255 | P | A | -2.0415 | |
256 | G | A | -2.0582 | |
257 | K | A | -3.0740 | |
258 | K | A | -3.5605 | |
259 | N | A | -3.1161 | |
260 | Q | A | -2.2294 | |
261 | T | A | -0.9999 | |
262 | T | A | -0.7437 | |
263 | T | A | -0.9857 | |
264 | K | A | -1.8874 | |
265 | P | A | -1.4818 | |
266 | T | A | -1.6642 | |
267 | K | A | -2.6585 | |
268 | K | A | -2.6816 | |
269 | P | A | -1.5732 | |
270 | T | A | -0.9669 | |
271 | T | A | -0.9822 | |
272 | K | A | -1.7974 | |
273 | T | A | -1.1971 | |
274 | T | A | -1.4299 | |
275 | N | A | -2.5618 | |
276 | K | A | -3.5321 | |
277 | K | A | -3.7541 | |
278 | D | A | -3.4447 | |
279 | P | A | -2.5784 | |
280 | K | A | -2.5903 | |
281 | P | A | -1.7351 | |
282 | Q | A | -2.0048 | |
283 | T | A | -1.3498 | |
284 | T | A | -1.5862 | |
285 | K | A | -3.1346 | |
286 | P | A | -3.2256 | |
287 | K | A | -4.5628 | |
288 | K | A | -5.1842 | |
289 | E | A | -5.8627 | |
290 | R | A | -6.4390 | |
291 | K | A | -6.1760 | |
292 | K | A | -5.5836 | |
293 | E | A | -4.8008 | |
294 | K | A | -4.1604 | |
295 | E | A | -3.3473 | |
296 | V | A | -1.0795 | |
297 | L | A | 0.2011 | |
298 | L | A | 0.4587 | |
299 | A | A | -0.4034 | |
300 | E | A | -1.2735 | |
301 | A | A | -0.7528 | |
302 | A | A | -0.7548 | |
303 | A | A | -1.5616 | |
304 | K | A | -2.9318 | |
305 | E | A | -3.1679 | |
306 | A | A | -2.0671 | |
307 | A | A | -1.6210 | |
308 | A | A | -1.8296 | |
309 | K | A | -2.1486 | |
310 | A | A | -1.0280 | |
311 | P | A | -0.4387 | |
312 | F | A | 0.0264 | |
313 | N | A | -1.7472 | |
314 | N | A | -2.4266 | |
315 | E | A | -2.0242 | |
316 | S | A | -1.5847 | |
317 | F | A | -0.7709 | |
318 | N | A | -1.2433 | |
319 | W | A | -0.1569 | |
320 | T | A | 0.0014 | |
321 | G | A | 0.0000 | |
322 | V | A | 0.0000 | |
323 | T | A | -0.2224 | |
324 | Q | A | -0.8195 | |
325 | N | A | -0.8728 | |
326 | L | A | 0.7686 | |
327 | G | A | -0.0603 | |
328 | T | A | 0.2165 | |
329 | S | A | 0.1981 | |
330 | S | A | 0.1725 | |
331 | A | A | 0.4217 | |
332 | C | A | 0.6839 | |
333 | I | A | 0.4193 | |
334 | R | A | -2.5585 | |
335 | R | A | -3.2130 | |
336 | S | A | -2.4843 | |
337 | N | A | -3.1438 | |
338 | N | A | -3.4814 | |
339 | N | A | -2.8528 | |
340 | S | A | -1.6538 | |
341 | F | A | 0.4196 | |
342 | F | A | 0.5501 | |
343 | S | A | -1.2955 | |
344 | R | A | -1.9495 | |
345 | L | A | -0.1431 | |
346 | N | A | -1.3910 | |
347 | W | A | -0.0499 | |
348 | L | A | 0.4212 | |
349 | T | A | -0.0020 | |
350 | H | A | 0.2984 | |
351 | L | A | 0.0616 | |
352 | N | A | -0.8813 | |
353 | G | A | -0.5162 | |
354 | F | A | 0.4155 | |
355 | K | A | -0.6478 | |
356 | Y | A | 0.2395 | |
357 | P | A | 0.1206 | |
358 | A | A | 0.2215 | |
359 | L | A | 0.6903 | |
360 | N | A | -0.3299 | |
361 | V | A | 0.6110 | |
362 | T | A | 0.1973 | |
363 | M | A | -0.0353 | |
364 | P | A | -1.1516 | |
365 | N | A | -2.9052 | |
366 | N | A | -3.0966 | |
367 | E | A | -3.3907 | |
368 | Q | A | -2.2343 | |
369 | F | A | -0.7907 | |
370 | D | A | -1.9301 | |
371 | K | A | -1.1419 | |
372 | L | A | 1.7299 | |
373 | Y | A | 2.4739 | |
374 | I | A | 3.1675 | |
375 | W | A | 2.5507 | |
376 | G | A | 0.9895 | |
377 | V | A | 1.3217 | |
378 | H | A | -0.6793 | |
379 | H | A | -1.3834 | |
380 | P | A | 0.0000 | |
381 | G | A | -1.7353 | |
382 | T | A | -1.9094 | |
383 | D | A | -2.7534 | |
384 | K | A | -2.4633 | |
385 | D | A | -1.8815 | |
386 | Q | A | -1.3878 | |
387 | I | A | 0.1279 | |
388 | F | A | 0.6883 | |
389 | L | A | 0.2482 | |
390 | Y | A | 0.0346 | |
391 | A | A | -0.0561 | |
392 | Q | A | -1.3242 | |
393 | A | A | -1.2624 | |
394 | S | A | -0.8979 | |
395 | G | A | -1.2419 | |
396 | R | A | -1.2938 | |
397 | I | A | 0.7249 | |
398 | T | A | 0.4640 | |
399 | V | A | 1.6746 | |
400 | S | A | 0.0272 | |
401 | T | A | -0.5748 | |
402 | A | A | -1.1223 | |
403 | E | A | -2.4059 | |
404 | A | A | -1.7044 | |
405 | A | A | -1.3810 | |
406 | A | A | -1.7353 | |
407 | K | A | -2.8752 | |
408 | E | A | -2.3824 | |
409 | A | A | -1.6016 | |
410 | A | A | -1.3097 | |
411 | A | A | -1.3241 | |
412 | K | A | -1.4110 | |
413 | A | A | 0.1468 | |
414 | I | A | 1.9325 | |
415 | V | A | 2.1724 | |
416 | S | A | 1.1578 | |
417 | S | A | 1.0416 | |
418 | Y | A | 1.7181 | |
419 | V | A | 1.4605 | |
420 | C | A | 0.7714 | |
421 | S | A | 0.0000 | |
422 | G | A | -0.5858 | |
423 | L | A | -0.2056 | |
424 | V | A | -0.8778 | |
425 | G | A | -0.4982 | |
426 | D | A | -1.9249 | |
427 | T | A | 0.0000 | |
428 | P | A | -2.3506 | |
429 | R | A | 0.0000 | |
430 | K | A | -2.1141 | |
431 | N | A | -1.9674 | |
432 | D | A | -1.9349 | |
433 | S | A | -1.2762 | |
434 | S | A | -1.1294 | |
435 | S | A | -1.2659 | |
436 | S | A | -1.3935 | |
437 | S | A | -1.6963 | |
438 | H | A | -1.3563 | |
439 | C | A | -0.4385 | |
440 | L | A | 0.1452 | |
441 | D | A | -1.7068 | |
442 | P | A | -1.7283 | |
443 | N | A | -2.7989 | |
444 | N | A | -2.9478 | |
445 | E | A | -2.6491 | |
446 | E | A | -3.1751 | |
447 | G | A | -2.8519 | |
448 | G | A | -2.3215 | |
449 | H | A | -2.3223 | |
450 | P | A | -1.9561 | |
451 | D | A | -2.5981 | |
452 | P | A | -2.0288 | |
453 | G | A | -2.1429 | |
454 | V | A | -1.2621 | |
455 | K | A | -1.9781 | |
456 | G | A | -0.7625 | |
457 | W | A | 0.4848 | |
458 | A | A | 1.2749 | |
459 | F | A | 1.7253 | |
460 | D | A | -0.2456 | |
461 | D | A | -1.2128 | |
462 | G | A | -1.6051 | |
463 | N | A | -2.1571 | |
464 | D | A | -1.0351 | |
465 | V | A | 0.0000 | |
466 | W | A | 1.0450 | |
467 | M | A | 0.0000 | |
468 | G | A | 0.0000 | |
469 | R | A | 0.0000 | |
470 | T | A | 0.0000 | |
471 | I | A | 1.8191 | |
472 | N | A | 0.2998 | |
473 | E | A | -1.2603 | |
474 | T | A | -1.1284 | |
475 | S | A | -0.3045 | |
476 | R | A | -0.1127 | |
477 | L | A | 1.3728 | |
478 | G | A | 1.1678 | |
479 | Y | A | 1.6650 | |
480 | E | A | 0.6295 | |
481 | T | A | 0.4537 | |
482 | F | A | 0.3859 | |
483 | K | A | 0.2057 | |
484 | V | A | 0.5171 | |
485 | I | A | 0.9060 | |
486 | E | A | -1.4395 | |
487 | G | A | 0.0000 | |
488 | W | A | -0.8645 | |
489 | S | A | -1.5750 | |
490 | N | A | -1.9138 | |
491 | P | A | -1.2785 | |
492 | K | A | -1.9688 |
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 partially or entirely disordered. Average score is recommended for pH analysis.
pH |
Average A4D Score |
Max A4D Score |
|||
4.0 | -0.4903 | 6.0937 | View | CSV | PDB |
4.5 | -0.559 | 6.0937 | View | CSV | PDB |
5.0 | -0.6407 | 6.0937 | View | CSV | PDB |
5.5 | -0.7133 | 6.0937 | View | CSV | PDB |
6.0 | -0.7515 | 6.0937 | View | CSV | PDB |
6.5 | -0.7415 | 6.0937 | View | CSV | PDB |
7.0 | -0.6887 | 6.0937 | View | CSV | PDB |
7.5 | -0.6086 | 6.0937 | View | CSV | PDB |
8.0 | -0.5139 | 6.0937 | View | CSV | PDB |
8.5 | -0.4092 | 6.0937 | View | CSV | PDB |
9.0 | -0.2947 | 6.0937 | View | CSV | PDB |