Chain sequence(s) |
A: MGCSSPPCECHQEEDFRVTCKDIQRIPSLPPSTQTLKLIETCLRTIPSHAFSNLPNISRIYVSIDVTLQQLESHSFYNLSKVTHIEIRNTPNLTYIDPDALKELPLLKFLGIFNTGLKMFPPLTKVYSTEIFFILEITDNPYMTSIPRNAFQGLCNETLTLKLYNNGFTSVQGYAFNGTKLDAVYLNKNKYLTVIDKDAFGGVYSGPSLLDVSQTSVTALPSKGLEHLKELRARNTWTLIEGRMDPKSCDKTHTCPPCPAPELLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDELTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSPGK
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] (00:00:00) [WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow to prevent this behavior) (00:00:00) [INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:00) [INFO] runJob: Creating pdb object from: input.pdb (00:00:00) [INFO] PDB-Info: The input structure is globular. Max 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 (00:07:15) [INFO] agg3D: Running pKa-ANI on /STORAGE/DATA/lcbio/aggreskan/363aa902884b75a/tmp/folded.pdb (00:07:15) [INFO] Main: Simulation completed successfully. (00:09:57) |
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 | 0.9617 | |
2 | G | A | 0.3182 | |
3 | C | A | 0.0556 | |
4 | S | A | -0.2319 | |
5 | S | A | -0.6830 | |
6 | P | A | -0.8143 | |
7 | P | A | -0.9750 | |
8 | C | A | -1.5054 | |
9 | E | A | -2.5629 | |
10 | C | A | -1.9074 | |
11 | H | A | -2.6387 | |
12 | Q | A | -2.9264 | |
13 | E | A | -3.2561 | |
14 | E | A | -3.3719 | |
15 | D | A | -2.6783 | |
16 | F | A | -1.0283 | |
17 | R | A | -2.0095 | |
18 | V | A | 0.0000 | |
19 | T | A | -1.4670 | |
20 | C | A | 0.0000 | |
21 | K | A | -2.7310 | |
22 | D | A | -3.1479 | |
23 | I | A | 0.0000 | |
24 | Q | A | -2.3387 | |
25 | R | A | -2.0695 | |
26 | I | A | -0.5301 | |
27 | P | A | -0.5631 | |
28 | S | A | -0.4907 | |
29 | L | A | -0.3955 | |
30 | P | A | -0.5974 | |
31 | P | A | -0.8044 | |
32 | S | A | -0.5081 | |
33 | T | A | 0.0000 | |
34 | Q | A | -1.1363 | |
35 | T | A | 0.0000 | |
36 | L | A | 0.0000 | |
37 | K | A | -0.7812 | |
38 | L | A | 0.0000 | |
39 | I | A | -1.0042 | |
40 | E | A | -1.6073 | |
41 | T | A | 0.0000 | |
42 | C | A | -1.6282 | |
43 | L | A | 0.0000 | |
44 | R | A | -2.4000 | |
45 | T | A | -1.6684 | |
46 | I | A | 0.0000 | |
47 | P | A | -0.9700 | |
48 | S | A | -0.7682 | |
49 | H | A | -1.2421 | |
50 | A | A | -0.8037 | |
51 | F | A | 0.0000 | |
52 | S | A | -1.3434 | |
53 | N | A | -1.6863 | |
54 | L | A | 0.0000 | |
55 | P | A | -1.3493 | |
56 | N | A | -1.3237 | |
57 | I | A | 0.0000 | |
58 | S | A | -0.9821 | |
59 | R | A | -0.9792 | |
60 | I | A | 0.0000 | |
61 | Y | A | 0.0000 | |
62 | V | A | 0.0000 | |
63 | S | A | 0.0000 | |
64 | I | A | 0.5820 | |
65 | D | A | 0.0000 | |
66 | V | A | 1.0181 | |
67 | T | A | -0.3919 | |
68 | L | A | 0.0000 | |
69 | Q | A | -1.4320 | |
70 | Q | A | -1.4891 | |
71 | L | A | 0.0000 | |
72 | E | A | -1.1308 | |
73 | S | A | -0.9285 | |
74 | H | A | -1.0573 | |
75 | S | A | 0.0000 | |
76 | F | A | 0.0000 | |
77 | Y | A | -1.0282 | |
78 | N | A | -1.8406 | |
79 | L | A | 0.0000 | |
80 | S | A | -1.2184 | |
81 | K | A | -1.6278 | |
82 | V | A | 0.0000 | |
83 | T | A | -0.3743 | |
84 | H | A | 0.0000 | |
85 | I | A | 0.0000 | |
86 | E | A | 0.0000 | |
87 | I | A | 0.0000 | |
88 | R | A | -0.5586 | |
89 | N | A | -0.5622 | |
90 | T | A | 0.0000 | |
91 | P | A | -0.3505 | |
92 | N | A | -0.9856 | |
93 | L | A | 0.0000 | |
94 | T | A | -0.5890 | |
95 | Y | A | -0.3419 | |
96 | I | A | 0.0000 | |
97 | D | A | -0.6987 | |
98 | P | A | -0.6621 | |
99 | D | A | -0.9148 | |
100 | A | A | 0.0000 | |
101 | L | A | 0.0000 | |
102 | K | A | -1.0525 | |
103 | E | A | -1.1676 | |
104 | L | A | 0.0000 | |
105 | P | A | -0.3578 | |
106 | L | A | 0.2962 | |
107 | L | A | 0.0000 | |
108 | K | A | -0.0980 | |
109 | F | A | 0.0000 | |
110 | L | A | 0.0000 | |
111 | G | A | 0.0000 | |
112 | I | A | 0.0000 | |
113 | F | A | 0.0000 | |
114 | N | A | -1.1440 | |
115 | T | A | 0.0000 | |
116 | G | A | 0.0000 | |
117 | L | A | 0.0000 | |
118 | K | A | -1.0401 | |
119 | M | A | -0.0613 | |
120 | F | A | 0.0000 | |
121 | P | A | 0.0000 | |
122 | P | A | -0.2967 | |
123 | L | A | 0.0000 | |
124 | T | A | -0.5642 | |
125 | K | A | -0.6681 | |
126 | V | A | 0.0000 | |
127 | Y | A | -0.1720 | |
128 | S | A | 0.0000 | |
129 | T | A | -0.1575 | |
130 | E | A | -0.0405 | |
131 | I | A | -0.0393 | |
132 | F | A | 0.2125 | |
133 | F | A | 0.0000 | |
134 | I | A | 0.0000 | |
135 | L | A | 0.0000 | |
136 | E | A | 0.0000 | |
137 | I | A | 0.0000 | |
138 | T | A | 0.0000 | |
139 | D | A | -1.1815 | |
140 | N | A | 0.0000 | |
141 | P | A | -0.2778 | |
142 | Y | A | 0.1490 | |
143 | M | A | 0.0000 | |
144 | T | A | 0.0574 | |
145 | S | A | -0.3137 | |
146 | I | A | 0.0000 | |
147 | P | A | -1.2041 | |
148 | R | A | -2.2622 | |
149 | N | A | -1.6538 | |
150 | A | A | 0.0000 | |
151 | F | A | 0.0000 | |
152 | Q | A | -0.9317 | |
153 | G | A | -0.5009 | |
154 | L | A | 0.0000 | |
155 | C | A | 0.0000 | |
156 | N | A | -0.7478 | |
157 | E | A | -0.5624 | |
158 | T | A | -0.2823 | |
159 | L | A | 0.0000 | |
160 | T | A | 0.0000 | |
161 | L | A | 0.0000 | |
162 | K | A | 0.0000 | |
163 | L | A | 0.0000 | |
164 | Y | A | -0.5083 | |
165 | N | A | -1.1574 | |
166 | N | A | 0.0000 | |
167 | G | A | 0.0000 | |
168 | F | A | 0.0000 | |
169 | T | A | 0.4487 | |
170 | S | A | 0.3373 | |
171 | V | A | 0.0000 | |
172 | Q | A | -1.5557 | |
173 | G | A | -1.5828 | |
174 | Y | A | -1.1594 | |
175 | A | A | 0.0000 | |
176 | F | A | 0.0000 | |
177 | N | A | -0.8655 | |
178 | G | A | 0.0000 | |
179 | T | A | 0.0000 | |
180 | K | A | -0.4226 | |
181 | L | A | 0.0000 | |
182 | D | A | 0.0000 | |
183 | A | A | 0.0000 | |
184 | V | A | 0.0000 | |
185 | Y | A | 0.0209 | |
186 | L | A | 0.0000 | |
187 | N | A | -1.1691 | |
188 | K | A | -1.6040 | |
189 | N | A | 0.0000 | |
190 | K | A | -1.5254 | |
191 | Y | A | 0.3965 | |
192 | L | A | 0.0000 | |
193 | T | A | 0.6684 | |
194 | V | A | 1.0518 | |
195 | I | A | 0.0000 | |
196 | D | A | -1.4703 | |
197 | K | A | -2.3665 | |
198 | D | A | -1.7967 | |
199 | A | A | 0.0000 | |
200 | F | A | 0.0000 | |
201 | G | A | -0.9490 | |
202 | G | A | -0.2722 | |
203 | V | A | 0.0145 | |
204 | Y | A | 0.4129 | |
205 | S | A | -0.2941 | |
206 | G | A | -0.8814 | |
207 | P | A | 0.0000 | |
208 | S | A | -1.0459 | |
209 | L | A | 0.0000 | |
210 | L | A | 0.0000 | |
211 | D | A | 0.0000 | |
212 | V | A | 0.0000 | |
213 | S | A | 0.0000 | |
214 | Q | A | -1.7454 | |
215 | T | A | 0.0000 | |
216 | S | A | -0.0270 | |
217 | V | A | 0.0000 | |
218 | T | A | 1.0126 | |
219 | A | A | 0.3312 | |
220 | L | A | -0.0792 | |
221 | P | A | 0.0000 | |
222 | S | A | -1.7974 | |
223 | K | A | -2.5576 | |
224 | G | A | -1.7424 | |
225 | L | A | -1.5636 | |
226 | E | A | -2.7383 | |
227 | H | A | -2.2062 | |
228 | L | A | -1.4856 | |
229 | K | A | -2.1186 | |
230 | E | A | -1.0965 | |
231 | L | A | -0.0735 | |
232 | R | A | -0.6455 | |
233 | A | A | -0.7128 | |
234 | R | A | -1.5129 | |
235 | N | A | -1.6303 | |
236 | T | A | 0.0000 | |
237 | W | A | 1.0069 | |
238 | T | A | 0.8031 | |
239 | L | A | 1.0605 | |
240 | I | A | 1.1569 | |
241 | E | A | -1.2730 | |
242 | G | A | -1.5040 | |
243 | R | A | -2.3354 | |
244 | M | A | -1.4612 | |
245 | D | A | -2.4878 | |
246 | P | A | -1.8880 | |
247 | K | A | -2.2773 | |
248 | S | A | -1.6879 | |
249 | C | A | -1.2580 | |
250 | D | A | -2.6831 | |
251 | K | A | -2.7005 | |
252 | T | A | -1.7097 | |
253 | H | A | -1.5453 | |
254 | T | A | -0.5612 | |
255 | C | A | 0.3488 | |
256 | P | A | -0.0255 | |
257 | P | A | 0.0952 | |
258 | C | A | 0.5128 | |
259 | P | A | -0.2960 | |
260 | A | A | -0.2835 | |
261 | P | A | -0.4907 | |
262 | E | A | -0.6860 | |
263 | L | A | 1.2961 | |
264 | L | A | 1.5820 | |
265 | G | A | 0.3290 | |
266 | G | A | -0.1414 | |
267 | P | A | 0.0000 | |
268 | S | A | -0.1139 | |
269 | V | A | 0.0000 | |
270 | F | A | 0.0000 | |
271 | L | A | 0.0000 | |
272 | F | A | 0.0000 | |
273 | P | A | -0.3116 | |
274 | P | A | 0.0000 | |
275 | K | A | -1.0417 | |
276 | P | A | -0.9060 | |
277 | K | A | -1.2160 | |
278 | D | A | 0.0000 | |
279 | T | A | 0.0000 | |
280 | L | A | 0.0000 | |
281 | M | A | 0.1540 | |
282 | I | A | 1.3342 | |
283 | S | A | -0.0140 | |
284 | R | A | -1.3816 | |
285 | T | A | -0.6942 | |
286 | P | A | 0.0000 | |
287 | E | A | -0.9049 | |
288 | V | A | 0.0000 | |
289 | T | A | 0.0000 | |
290 | C | A | 0.0000 | |
291 | V | A | 0.0000 | |
292 | V | A | 0.0000 | |
293 | V | A | 0.0000 | |
294 | D | A | -0.9341 | |
295 | V | A | 0.0000 | |
296 | S | A | -2.1641 | |
297 | H | A | -2.5792 | |
298 | E | A | -2.9674 | |
299 | D | A | -2.5927 | |
300 | P | A | -2.5514 | |
301 | E | A | -3.0905 | |
302 | V | A | -1.9277 | |
303 | K | A | -2.2457 | |
304 | F | A | -1.1792 | |
305 | N | A | -1.1699 | |
306 | W | A | 0.0000 | |
307 | Y | A | -0.6909 | |
308 | V | A | -0.9156 | |
309 | D | A | -2.1725 | |
310 | G | A | -0.9295 | |
311 | V | A | 0.5243 | |
312 | E | A | -0.7644 | |
313 | V | A | -0.5822 | |
314 | H | A | -1.9007 | |
315 | N | A | -2.1815 | |
316 | A | A | -1.8553 | |
317 | K | A | -2.3971 | |
318 | T | A | -1.8477 | |
319 | K | A | -2.0454 | |
320 | P | A | -2.1216 | |
321 | R | A | -3.1009 | |
322 | E | A | -3.2946 | |
323 | E | A | -3.2153 | |
324 | Q | A | -1.6819 | |
325 | Y | A | -0.6956 | |
326 | N | A | -0.8316 | |
327 | S | A | -1.0509 | |
328 | T | A | -1.7740 | |
329 | Y | A | 0.0000 | |
330 | R | A | 0.0000 | |
331 | V | A | 0.0000 | |
332 | V | A | 0.0000 | |
333 | S | A | 0.0000 | |
334 | V | A | 0.0000 | |
335 | L | A | 0.0000 | |
336 | T | A | -0.6306 | |
337 | V | A | 0.0000 | |
338 | L | A | 0.6193 | |
339 | H | A | -0.1981 | |
340 | Q | A | -1.1797 | |
341 | D | A | -1.4016 | |
342 | W | A | 0.0000 | |
343 | L | A | -0.9641 | |
344 | N | A | -2.0602 | |
345 | G | A | -2.0529 | |
346 | K | A | -2.1519 | |
347 | E | A | -2.1668 | |
348 | Y | A | 0.0000 | |
349 | K | A | -1.5233 | |
350 | C | A | 0.0000 | |
351 | K | A | -1.3648 | |
352 | V | A | 0.0000 | |
353 | S | A | -1.4060 | |
354 | N | A | 0.0000 | |
355 | K | A | -2.5553 | |
356 | A | A | -1.3942 | |
357 | L | A | -0.5918 | |
358 | P | A | -0.5962 | |
359 | A | A | -0.5936 | |
360 | P | A | -0.7590 | |
361 | I | A | -0.4109 | |
362 | E | A | -1.6805 | |
363 | K | A | -1.0602 | |
364 | T | A | -0.8677 | |
365 | I | A | -0.3425 | |
366 | S | A | -1.2514 | |
367 | K | A | -1.2603 | |
368 | A | A | -1.1770 | |
369 | K | A | -2.3485 | |
370 | G | A | -1.9522 | |
371 | Q | A | -2.0850 | |
372 | P | A | -1.6663 | |
373 | R | A | -2.0449 | |
374 | E | A | -2.6891 | |
375 | P | A | 0.0000 | |
376 | Q | A | -1.3241 | |
377 | V | A | -0.4757 | |
378 | Y | A | 0.5471 | |
379 | T | A | 0.3000 | |
380 | L | A | 0.5006 | |
381 | P | A | -0.2085 | |
382 | P | A | -0.9774 | |
383 | S | A | -1.7416 | |
384 | R | A | -2.8903 | |
385 | D | A | -3.1312 | |
386 | E | A | -2.6698 | |
387 | L | A | -2.3404 | |
388 | T | A | -2.1601 | |
389 | K | A | -3.1030 | |
390 | N | A | -2.8985 | |
391 | Q | A | -2.5967 | |
392 | V | A | 0.0000 | |
393 | S | A | -0.7380 | |
394 | L | A | 0.0000 | |
395 | T | A | -0.1814 | |
396 | C | A | 0.0000 | |
397 | L | A | 0.4644 | |
398 | V | A | 0.0000 | |
399 | K | A | -0.8543 | |
400 | G | A | -1.4336 | |
401 | F | A | 0.0000 | |
402 | Y | A | -1.0880 | |
403 | P | A | 0.0000 | |
404 | S | A | -0.0571 | |
405 | D | A | -0.9817 | |
406 | I | A | -0.4902 | |
407 | A | A | -0.5158 | |
408 | V | A | 0.0000 | |
409 | E | A | -1.4056 | |
410 | W | A | 0.0000 | |
411 | E | A | -1.8408 | |
412 | S | A | 0.0000 | |
413 | N | A | -1.7997 | |
414 | G | A | -1.7435 | |
415 | Q | A | -2.2698 | |
416 | P | A | -1.9583 | |
417 | E | A | 0.0000 | |
418 | N | A | -2.3857 | |
419 | N | A | -2.2171 | |
420 | Y | A | -2.0779 | |
421 | K | A | -2.3547 | |
422 | T | A | -1.0099 | |
423 | T | A | -0.2904 | |
424 | P | A | -0.0262 | |
425 | P | A | 0.0000 | |
426 | V | A | 1.0501 | |
427 | L | A | 0.8824 | |
428 | D | A | -0.8142 | |
429 | S | A | -1.1872 | |
430 | D | A | -2.0629 | |
431 | G | A | -0.9733 | |
432 | S | A | 0.0000 | |
433 | F | A | 0.0000 | |
434 | F | A | 0.4196 | |
435 | L | A | 0.0000 | |
436 | Y | A | 0.3373 | |
437 | S | A | 0.0000 | |
438 | K | A | -1.7012 | |
439 | L | A | 0.0000 | |
440 | T | A | -1.4548 | |
441 | V | A | 0.0000 | |
442 | D | A | -2.3836 | |
443 | K | A | -2.6405 | |
444 | S | A | -2.0736 | |
445 | R | A | -1.8122 | |
446 | W | A | 0.0000 | |
447 | Q | A | -2.2355 | |
448 | Q | A | -2.0151 | |
449 | G | A | -1.0312 | |
450 | N | A | -0.6096 | |
451 | V | A | 0.4145 | |
452 | F | A | 0.0000 | |
453 | S | A | -1.0864 | |
454 | C | A | 0.0000 | |
455 | S | A | 0.0000 | |
456 | V | A | 0.0000 | |
457 | M | A | -0.5934 | |
458 | H | A | 0.0000 | |
459 | E | A | -1.0734 | |
460 | A | A | -1.4193 | |
461 | L | A | -1.4192 | |
462 | H | A | -1.7483 | |
463 | N | A | -1.6578 | |
464 | H | A | -1.1868 | |
465 | Y | A | -0.4954 | |
466 | T | A | -0.9845 | |
467 | Q | A | -1.5845 | |
468 | K | A | -1.2973 | |
469 | S | A | -0.4846 | |
470 | L | A | 0.3251 | |
471 | S | A | 0.0615 | |
472 | L | A | -0.2994 | |
473 | S | A | -0.6984 | |
474 | P | A | -0.9299 | |
475 | G | A | -1.4174 | |
476 | K | A | -2.0233 |
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 | -0.5952 | 4.5618 | View | CSV | PDB |
4.5 | -0.6495 | 4.5618 | View | CSV | PDB |
5.0 | -0.7149 | 4.5618 | View | CSV | PDB |
5.5 | -0.7773 | 4.5618 | View | CSV | PDB |
6.0 | -0.8216 | 4.5618 | View | CSV | PDB |
6.5 | -0.8363 | 4.5618 | View | CSV | PDB |
7.0 | -0.8224 | 4.5618 | View | CSV | PDB |
7.5 | -0.7908 | 4.5618 | View | CSV | PDB |
8.0 | -0.7501 | 4.5618 | View | CSV | PDB |
8.5 | -0.7032 | 4.5618 | View | CSV | PDB |
9.0 | -0.6502 | 4.5618 | View | CSV | PDB |