Chain sequence(s) |
A: MSGGGPSGGGPGGSGRARTSSFAEPGGGGGGGGGGPGGSASGPGGTGGGKASVGAMGGGVGASSSGGGPGGSGGGGSGGPGAGTSFPPPGVKLGRDSGKVTTVVATLGQGPERSQEVAYTDIKVIGNGSFGVVYQARLAETRELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDELYLNLVLEYVPETVYRVARHFTKAKLTIPILYVKVYMYQLFRSLAYIHSQGVCHRDIKPQNLLVDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFKSRTPPEAIALCSSLLEYTPSSRLSPLEACAHSFFDELRCLGTQLPNNRPLPPLFNFSAGELSIQPSLNAILIPPHLRSPAGTTTLTPSSQALTETPTSSDWQSTDATPTLTNSS
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 partially or entirely disordered. Average score is recommended for pH analysis. (00:00:01) [INFO] FoldX: Starting FoldX energy minimization (00:00:01) [INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:05:18) [INFO] agg3D: Running pKa-ANI on /STORAGE/DATA/lcbio/aggreskan/b99ac3a18cf623f/tmp/folded.pdb (00:05:18) [INFO] Main: Simulation completed successfully. (00:07:22) |
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 | 0.7822 | |
2 | S | A | -0.0199 | |
3 | G | A | -0.7014 | |
4 | G | A | -0.9465 | |
5 | G | A | -1.0127 | |
6 | P | A | -0.8533 | |
7 | S | A | -0.8260 | |
8 | G | A | -1.0525 | |
9 | G | A | -1.1238 | |
10 | G | A | -1.1259 | |
11 | P | A | -1.0282 | |
12 | G | A | -1.1076 | |
13 | G | A | -1.3125 | |
14 | S | A | -1.3557 | |
15 | G | A | -1.8942 | |
16 | R | A | -2.6800 | |
17 | A | A | -1.9618 | |
18 | R | A | -2.5323 | |
19 | T | A | -0.9454 | |
20 | S | A | -0.1319 | |
21 | S | A | 0.0994 | |
22 | F | A | 1.3284 | |
23 | A | A | -0.0966 | |
24 | E | A | -1.5858 | |
25 | P | A | -1.2956 | |
26 | G | A | -1.4594 | |
27 | G | A | -1.3714 | |
28 | G | A | -1.1856 | |
29 | G | A | -1.1951 | |
30 | G | A | -1.1783 | |
31 | G | A | -1.1281 | |
32 | G | A | -1.1254 | |
33 | G | A | -1.1273 | |
34 | G | A | -1.0778 | |
35 | G | A | -1.0924 | |
36 | P | A | -0.9622 | |
37 | G | A | -1.0128 | |
38 | G | A | -0.9378 | |
39 | S | A | -0.5646 | |
40 | A | A | -0.3853 | |
41 | S | A | -0.5098 | |
42 | G | A | -0.8576 | |
43 | P | A | -0.8959 | |
44 | G | A | -0.9792 | |
45 | G | A | -0.9675 | |
46 | T | A | -0.7397 | |
47 | G | A | -0.9614 | |
48 | G | A | -1.3212 | |
49 | G | A | -1.6716 | |
50 | K | A | -2.0547 | |
51 | A | A | -0.6536 | |
52 | S | A | 0.2934 | |
53 | V | A | 1.4613 | |
54 | G | A | 0.5622 | |
55 | A | A | 0.6166 | |
56 | M | A | 0.6065 | |
57 | G | A | -0.2228 | |
58 | G | A | -0.3398 | |
59 | G | A | -0.0736 | |
60 | V | A | 1.2268 | |
61 | G | A | 0.2830 | |
62 | A | A | 0.1061 | |
63 | S | A | -0.4497 | |
64 | S | A | -0.5244 | |
65 | S | A | -0.7077 | |
66 | G | A | -0.9757 | |
67 | G | A | -1.1094 | |
68 | G | A | -1.1106 | |
69 | P | A | -0.9830 | |
70 | G | A | -1.1036 | |
71 | G | A | -1.0078 | |
72 | S | A | -0.9525 | |
73 | G | A | -1.0725 | |
74 | G | A | -1.0741 | |
75 | G | A | -1.1496 | |
76 | G | A | -1.0714 | |
77 | S | A | -0.8869 | |
78 | G | A | -1.0739 | |
79 | G | A | -1.0116 | |
80 | P | A | -0.8495 | |
81 | G | A | -0.8659 | |
82 | A | A | -0.5706 | |
83 | G | A | -0.7666 | |
84 | T | A | -0.3793 | |
85 | S | A | -0.1404 | |
86 | F | A | 0.5894 | |
87 | P | A | 0.0505 | |
88 | P | A | -0.0695 | |
89 | P | A | -0.2156 | |
90 | G | A | -0.1030 | |
91 | V | A | 1.0204 | |
92 | K | A | -0.5965 | |
93 | L | A | 0.1804 | |
94 | G | A | -1.3385 | |
95 | R | A | -2.8389 | |
96 | D | A | -3.3760 | |
97 | S | A | -2.2896 | |
98 | G | A | -1.8924 | |
99 | K | A | -1.5851 | |
100 | V | A | 0.6063 | |
101 | T | A | 0.3527 | |
102 | T | A | 0.2717 | |
103 | V | A | 0.7324 | |
104 | V | A | 1.0794 | |
105 | A | A | 0.0000 | |
106 | T | A | 0.0000 | |
107 | L | A | -1.2607 | |
108 | G | A | 0.0000 | |
109 | Q | A | -2.0458 | |
110 | G | A | -1.6962 | |
111 | P | A | -1.9322 | |
112 | E | A | -2.9820 | |
113 | R | A | -3.0355 | |
114 | S | A | -1.6246 | |
115 | Q | A | -1.2408 | |
116 | E | A | -1.3255 | |
117 | V | A | 0.0000 | |
118 | A | A | -0.1733 | |
119 | Y | A | -0.6007 | |
120 | T | A | -1.0033 | |
121 | D | A | -2.1527 | |
122 | I | A | -0.0563 | |
123 | K | A | -0.1631 | |
124 | V | A | 1.8240 | |
125 | I | A | 1.6084 | |
126 | G | A | 0.2667 | |
127 | N | A | -0.5587 | |
128 | G | A | -0.4989 | |
129 | S | A | -0.0025 | |
130 | F | A | 1.7019 | |
131 | G | A | 0.7295 | |
132 | V | A | 0.7867 | |
133 | V | A | 0.9300 | |
134 | Y | A | 0.9861 | |
135 | Q | A | 0.0000 | |
136 | A | A | 0.0000 | |
137 | R | A | -1.8041 | |
138 | L | A | 0.0000 | |
139 | A | A | -1.6276 | |
140 | E | A | -2.6351 | |
141 | T | A | -2.2519 | |
142 | R | A | -3.0442 | |
143 | E | A | -2.3494 | |
144 | L | A | -1.0316 | |
145 | V | A | 0.0000 | |
146 | A | A | 0.3922 | |
147 | I | A | 0.0000 | |
148 | K | A | 0.0000 | |
149 | K | A | 0.5101 | |
150 | V | A | 0.0000 | |
151 | L | A | 1.4576 | |
152 | Q | A | 0.0000 | |
153 | D | A | -1.6578 | |
154 | K | A | -2.6960 | |
155 | R | A | -2.2865 | |
156 | F | A | -0.7028 | |
157 | K | A | -2.0719 | |
158 | N | A | -1.6206 | |
159 | R | A | -2.0342 | |
160 | E | A | 0.0000 | |
161 | L | A | 0.0000 | |
162 | Q | A | -1.8371 | |
163 | I | A | 0.0000 | |
164 | M | A | 0.0000 | |
165 | R | A | -2.0363 | |
166 | K | A | -2.6265 | |
167 | L | A | 0.0000 | |
168 | D | A | -2.5932 | |
169 | H | A | -1.2923 | |
170 | C | A | -0.6076 | |
171 | N | A | 0.0000 | |
172 | I | A | 0.0000 | |
173 | V | A | 0.0000 | |
174 | R | A | -2.1978 | |
175 | L | A | 0.0000 | |
176 | R | A | -1.1672 | |
177 | Y | A | -0.4798 | |
178 | F | A | 0.0000 | |
179 | F | A | 0.0000 | |
180 | Y | A | 1.3798 | |
181 | S | A | 0.6502 | |
182 | S | A | -1.3372 | |
183 | G | A | -2.2368 | |
184 | E | A | -3.5302 | |
185 | K | A | -4.2213 | |
186 | K | A | -4.0375 | |
187 | D | A | -3.9801 | |
188 | E | A | -2.9433 | |
189 | L | A | -1.1194 | |
190 | Y | A | 0.4016 | |
191 | L | A | 0.0000 | |
192 | N | A | 0.0000 | |
193 | L | A | 0.0000 | |
194 | V | A | 0.0000 | |
195 | L | A | 0.0000 | |
196 | E | A | -0.8543 | |
197 | Y | A | -0.1659 | |
198 | V | A | 0.1072 | |
199 | P | A | -0.1959 | |
200 | E | A | -0.6663 | |
201 | T | A | -0.9063 | |
202 | V | A | 0.0000 | |
203 | Y | A | -1.2679 | |
204 | R | A | -2.5121 | |
205 | V | A | -1.3938 | |
206 | A | A | -1.7301 | |
207 | R | A | -3.3443 | |
208 | H | A | -2.5207 | |
209 | F | A | -1.4468 | |
210 | T | A | -2.2551 | |
211 | K | A | -2.7151 | |
212 | A | A | -1.5107 | |
213 | K | A | -1.8168 | |
214 | L | A | 0.0845 | |
215 | T | A | 0.1565 | |
216 | I | A | 0.0000 | |
217 | P | A | 0.5308 | |
218 | I | A | 0.7493 | |
219 | L | A | 0.2329 | |
220 | Y | A | 0.4064 | |
221 | V | A | 0.0000 | |
222 | K | A | 0.0000 | |
223 | V | A | 0.0000 | |
224 | Y | A | 0.0000 | |
225 | M | A | 0.0000 | |
226 | Y | A | 0.0000 | |
227 | Q | A | 0.0000 | |
228 | L | A | 0.0000 | |
229 | F | A | 0.0000 | |
230 | R | A | 0.0000 | |
231 | S | A | 0.0000 | |
232 | L | A | 0.0000 | |
233 | A | A | 0.0000 | |
234 | Y | A | -0.3315 | |
235 | I | A | 0.0000 | |
236 | H | A | -0.5312 | |
237 | S | A | -0.4707 | |
238 | Q | A | -1.2859 | |
239 | G | A | -0.7398 | |
240 | V | A | 0.0000 | |
241 | C | A | 0.0000 | |
242 | H | A | 0.0000 | |
243 | R | A | 0.0000 | |
244 | D | A | -0.5942 | |
245 | I | A | 0.0000 | |
246 | K | A | -0.5018 | |
247 | P | A | 0.0000 | |
248 | Q | A | -0.8924 | |
249 | N | A | 0.0000 | |
250 | L | A | 0.0000 | |
251 | L | A | -0.2301 | |
252 | V | A | 0.0000 | |
253 | D | A | -0.9141 | |
254 | P | A | -0.8065 | |
255 | D | A | -1.8564 | |
256 | T | A | -1.1980 | |
257 | A | A | 0.0000 | |
258 | V | A | -0.1047 | |
259 | L | A | 0.0000 | |
260 | K | A | -0.2936 | |
261 | L | A | 0.0000 | |
262 | C | A | -0.5488 | |
263 | D | A | -0.7462 | |
264 | F | A | 0.0000 | |
265 | G | A | -0.3824 | |
266 | S | A | -0.5650 | |
267 | A | A | 0.0000 | |
268 | K | A | -1.3766 | |
269 | Q | A | -1.4163 | |
270 | L | A | -0.9353 | |
271 | V | A | -0.3717 | |
272 | R | A | -2.1976 | |
273 | G | A | -2.2430 | |
274 | E | A | -2.5708 | |
275 | P | A | -1.8400 | |
276 | N | A | -0.8080 | |
277 | V | A | 0.3620 | |
278 | S | A | 0.4597 | |
279 | Y | A | 1.3411 | |
280 | I | A | 0.7351 | |
281 | C | A | 0.0000 | |
282 | S | A | -0.3901 | |
283 | R | A | -1.1027 | |
284 | Y | A | -0.5400 | |
285 | Y | A | 0.0000 | |
286 | R | A | -0.3570 | |
287 | A | A | 0.0000 | |
288 | P | A | 0.0000 | |
289 | E | A | 0.0000 | |
290 | L | A | 0.0000 | |
291 | I | A | 0.5843 | |
292 | F | A | 0.0000 | |
293 | G | A | -0.2263 | |
294 | A | A | 0.0000 | |
295 | T | A | -1.3672 | |
296 | D | A | -2.5577 | |
297 | Y | A | 0.0000 | |
298 | T | A | -0.6089 | |
299 | S | A | -0.3502 | |
300 | S | A | -0.1360 | |
301 | I | A | 0.0000 | |
302 | D | A | 0.0000 | |
303 | V | A | 0.0000 | |
304 | W | A | 0.0000 | |
305 | S | A | 0.0000 | |
306 | A | A | 0.0000 | |
307 | G | A | 0.0000 | |
308 | C | A | 0.0000 | |
309 | V | A | 0.0000 | |
310 | L | A | 0.0000 | |
311 | A | A | 0.0000 | |
312 | E | A | 0.0000 | |
313 | L | A | 0.0000 | |
314 | L | A | 0.0000 | |
315 | L | A | -0.5236 | |
316 | G | A | -1.3110 | |
317 | Q | A | -1.5747 | |
318 | P | A | -0.5670 | |
319 | I | A | 0.0000 | |
320 | F | A | 0.0000 | |
321 | P | A | -0.9059 | |
322 | G | A | 0.0000 | |
323 | D | A | -2.0229 | |
324 | S | A | -0.8243 | |
325 | G | A | 0.1138 | |
326 | V | A | 1.1034 | |
327 | D | A | -0.5194 | |
328 | Q | A | 0.0000 | |
329 | L | A | 0.0000 | |
330 | V | A | 0.1941 | |
331 | E | A | -0.7749 | |
332 | I | A | 0.0000 | |
333 | I | A | 0.0000 | |
334 | K | A | -1.5476 | |
335 | V | A | -0.8912 | |
336 | L | A | -0.5021 | |
337 | G | A | 0.0000 | |
338 | T | A | -0.8978 | |
339 | P | A | 0.0000 | |
340 | T | A | -1.9680 | |
341 | R | A | -3.4554 | |
342 | E | A | -3.9503 | |
343 | Q | A | -2.9787 | |
344 | I | A | 0.0000 | |
345 | R | A | -4.0915 | |
346 | E | A | -3.6925 | |
347 | M | A | 0.0000 | |
348 | N | A | 0.0000 | |
349 | P | A | -2.6286 | |
350 | N | A | -2.0251 | |
351 | Y | A | -1.4193 | |
352 | T | A | -1.5453 | |
353 | E | A | -1.8526 | |
354 | F | A | -1.3720 | |
355 | K | A | -2.0010 | |
356 | F | A | -0.9440 | |
357 | P | A | -1.1201 | |
358 | Q | A | -1.5904 | |
359 | I | A | -1.1449 | |
360 | K | A | -2.0309 | |
361 | A | A | -1.1937 | |
362 | H | A | -1.3415 | |
363 | P | A | -0.9118 | |
364 | W | A | -0.4141 | |
365 | T | A | -1.2578 | |
366 | K | A | -1.9324 | |
367 | V | A | -0.7998 | |
368 | F | A | 0.0000 | |
369 | K | A | -2.0857 | |
370 | S | A | -1.9721 | |
371 | R | A | -2.3685 | |
372 | T | A | -1.3662 | |
373 | P | A | -1.0073 | |
374 | P | A | -0.9651 | |
375 | E | A | -1.2282 | |
376 | A | A | 0.0000 | |
377 | I | A | -0.1662 | |
378 | A | A | -0.3625 | |
379 | L | A | 0.0000 | |
380 | C | A | 0.0000 | |
381 | S | A | -0.1257 | |
382 | S | A | -0.1216 | |
383 | L | A | 0.0000 | |
384 | L | A | 0.0000 | |
385 | E | A | -0.4857 | |
386 | Y | A | 0.0000 | |
387 | T | A | -1.3740 | |
388 | P | A | -0.6940 | |
389 | S | A | -0.6464 | |
390 | S | A | -0.3714 | |
391 | R | A | 0.0000 | |
392 | L | A | -0.1092 | |
393 | S | A | -0.2651 | |
394 | P | A | 0.0000 | |
395 | L | A | 0.0000 | |
396 | E | A | -0.5076 | |
397 | A | A | 0.0000 | |
398 | C | A | 0.0000 | |
399 | A | A | -0.1608 | |
400 | H | A | -0.5893 | |
401 | S | A | -0.9256 | |
402 | F | A | 0.0000 | |
403 | F | A | 0.0000 | |
404 | D | A | -1.3950 | |
405 | E | A | -1.2266 | |
406 | L | A | 0.0000 | |
407 | R | A | 0.0000 | |
408 | C | A | 0.5820 | |
409 | L | A | 1.4285 | |
410 | G | A | 0.0776 | |
411 | T | A | -0.5724 | |
412 | Q | A | -1.8181 | |
413 | L | A | 0.0000 | |
414 | P | A | -1.2107 | |
415 | N | A | -1.9330 | |
416 | N | A | -2.4848 | |
417 | R | A | -2.6035 | |
418 | P | A | -1.5690 | |
419 | L | A | -0.7050 | |
420 | P | A | 0.0000 | |
421 | P | A | -0.3841 | |
422 | L | A | 0.0000 | |
423 | F | A | -0.0565 | |
424 | N | A | -0.9183 | |
425 | F | A | -0.4007 | |
426 | S | A | -0.4139 | |
427 | A | A | -0.1805 | |
428 | G | A | -0.2786 | |
429 | E | A | 0.0000 | |
430 | L | A | 0.1530 | |
431 | S | A | -0.0549 | |
432 | I | A | 0.4393 | |
433 | Q | A | -0.2715 | |
434 | P | A | -0.3086 | |
435 | S | A | -0.1530 | |
436 | L | A | 0.1851 | |
437 | N | A | 0.2525 | |
438 | A | A | 0.3154 | |
439 | I | A | 0.8422 | |
440 | L | A | 0.0000 | |
441 | I | A | 0.5200 | |
442 | P | A | 0.0000 | |
443 | P | A | 0.0217 | |
444 | H | A | 0.1104 | |
445 | L | A | 0.4498 | |
446 | R | A | -0.8560 | |
447 | S | A | -0.7473 | |
448 | P | A | -0.7046 | |
449 | A | A | -0.5733 | |
450 | G | A | -0.6108 | |
451 | T | A | -0.1714 | |
452 | T | A | 0.1595 | |
453 | T | A | 0.5072 | |
454 | L | A | 1.3513 | |
455 | T | A | 0.4414 | |
456 | P | A | -0.1861 | |
457 | S | A | -0.5552 | |
458 | S | A | -0.8032 | |
459 | Q | A | -0.9656 | |
460 | A | A | -0.0756 | |
461 | L | A | 0.7561 | |
462 | T | A | -0.3638 | |
463 | E | A | -1.5694 | |
464 | T | A | -0.9525 | |
465 | P | A | -0.7979 | |
466 | T | A | -0.5510 | |
467 | S | A | -0.8335 | |
468 | S | A | -1.0127 | |
469 | D | A | -1.6047 | |
470 | W | A | -0.4203 | |
471 | Q | A | -1.1386 | |
472 | S | A | -1.0614 | |
473 | T | A | -1.3969 | |
474 | D | A | -1.8655 | |
475 | A | A | -0.9182 | |
476 | T | A | -0.5754 | |
477 | P | A | 0.0110 | |
478 | T | A | 0.4127 | |
479 | L | A | 1.1263 | |
480 | T | A | -0.0572 | |
481 | N | A | -1.1084 | |
482 | S | A | -0.9623 | |
483 | S | A | -0.5887 |
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 | -0.4063 | 4.2947 | View | CSV | PDB |
4.5 | -0.4507 | 4.2947 | View | CSV | PDB |
5.0 | -0.5041 | 4.2947 | View | CSV | PDB |
5.5 | -0.5562 | 4.2947 | View | CSV | PDB |
6.0 | -0.5963 | 4.2947 | View | CSV | PDB |
6.5 | -0.6165 | 4.2947 | View | CSV | PDB |
7.0 | -0.6168 | 4.2947 | View | CSV | PDB |
7.5 | -0.6036 | 4.2947 | View | CSV | PDB |
8.0 | -0.583 | 4.2947 | View | CSV | PDB |
8.5 | -0.5567 | 4.2947 | View | CSV | PDB |
9.0 | -0.5239 | 4.2947 | View | CSV | PDB |