Chain sequence(s) |
A: NPITEEDKAYWNKDAQDALDKQLGIKLREKQAKNVIFFLGDGMSLSTVTAARIYKGGLTGKFEREKISWEEFDFAALSKTYNTDKQVTDSAASATAYLTGVKTNQGVIGLDANTVRTNCSYQLDESLFTYSIAHWFQEAGRSTGVVTSTRVTHATPAGTYAHVADRDWENDSDVVHDREDPEICDDIAEQLVFREPGKNFKVIMGGGRRGFFPEEALDIEDGIPGEREDGKHLITDWLDDKASQGATASYVWNRDDLLAVDIRNTDYLMGLFSYTHLDTVLTRDAEMDPTLPEMTKVAIEMLTKDENGFFLLVEGGRIDHMHHANQIRQSLAETLDMEEAVSMALSMTDPEETIILVTADHGHTLTITGYADRNTDILDFAGISDLDDRRYTILDYGSGPGYHITEDGKRYEPTEEDLKDINFRYASAAPKHSVTHDGTDVGIWVNGPFAHLFTGVYEENYIPHALAYAACVGTGRTFCDEK
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] (00:00:11) [WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow to prevent this behavior) (00:00:11) [INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:11) [INFO] runJob: Creating pdb object from: input.pdb (00:00:11) [INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:12) [INFO] FoldX: Starting FoldX energy minimization (00:00:12) [INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:06:44) [INFO] agg3D: Running pKa-ANI on /STORAGE/DATA/lcbio/aggreskan/6b7aa099a0f5f15/tmp/folded.pdb (00:06:44) [INFO] Main: Simulation completed successfully. (00:10:03) |
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 | N | A | -1.0394 | |
2 | P | A | -0.5696 | |
3 | I | A | 0.6431 | |
4 | T | A | -0.8281 | |
5 | E | A | -1.9811 | |
6 | E | A | -1.5682 | |
7 | D | A | -1.9289 | |
8 | K | A | -2.7626 | |
9 | A | A | -1.9465 | |
10 | Y | A | -1.7237 | |
11 | W | A | -2.1251 | |
12 | N | A | -3.1039 | |
13 | K | A | -3.4035 | |
14 | D | A | -2.8535 | |
15 | A | A | -2.4280 | |
16 | Q | A | -3.6289 | |
17 | D | A | -3.8363 | |
18 | A | A | -2.5853 | |
19 | L | A | -1.8209 | |
20 | D | A | -2.9109 | |
21 | K | A | -3.0971 | |
22 | Q | A | -2.2550 | |
23 | L | A | -0.3492 | |
24 | G | A | -0.9928 | |
25 | I | A | -0.9883 | |
26 | K | A | -1.3047 | |
27 | L | A | -0.2409 | |
28 | R | A | -1.8772 | |
29 | E | A | -2.4669 | |
30 | K | A | -2.1044 | |
31 | Q | A | -1.4733 | |
32 | A | A | 0.0000 | |
33 | K | A | -2.0989 | |
34 | N | A | 0.0000 | |
35 | V | A | 0.0000 | |
36 | I | A | 0.0000 | |
37 | F | A | 0.0000 | |
38 | F | A | 0.0000 | |
39 | L | A | 0.0000 | |
40 | G | A | 0.0000 | |
41 | D | A | 0.0000 | |
42 | G | A | 0.0000 | |
43 | M | A | 0.0000 | |
44 | S | A | 0.0000 | |
45 | L | A | 0.7367 | |
46 | S | A | 0.4591 | |
47 | T | A | 0.0000 | |
48 | V | A | 0.0000 | |
49 | T | A | 0.0052 | |
50 | A | A | 0.0000 | |
51 | A | A | 0.0000 | |
52 | R | A | -1.1385 | |
53 | I | A | -1.0989 | |
54 | Y | A | -0.2453 | |
55 | K | A | -0.4168 | |
56 | G | A | 0.0000 | |
57 | G | A | -0.6980 | |
58 | L | A | 0.8451 | |
59 | T | A | -0.0376 | |
60 | G | A | -1.0951 | |
61 | K | A | -2.2133 | |
62 | F | A | -1.8937 | |
63 | E | A | -1.8961 | |
64 | R | A | -2.2748 | |
65 | E | A | 0.0000 | |
66 | K | A | -2.7011 | |
67 | I | A | 0.0000 | |
68 | S | A | -1.4385 | |
69 | W | A | 0.0000 | |
70 | E | A | -2.0074 | |
71 | E | A | -2.6722 | |
72 | F | A | 0.0000 | |
73 | D | A | -2.1908 | |
74 | F | A | -0.6174 | |
75 | A | A | 0.0695 | |
76 | A | A | 0.0000 | |
77 | L | A | 0.8769 | |
78 | S | A | 0.0000 | |
79 | K | A | -0.6117 | |
80 | T | A | 0.0000 | |
81 | Y | A | -0.7651 | |
82 | N | A | 0.0000 | |
83 | T | A | -1.3904 | |
84 | D | A | -2.2649 | |
85 | K | A | -2.2509 | |
86 | Q | A | -1.7660 | |
87 | V | A | -0.6334 | |
88 | T | A | 0.0000 | |
89 | D | A | 0.0000 | |
90 | S | A | 0.0000 | |
91 | A | A | 0.0000 | |
92 | A | A | 0.0000 | |
93 | S | A | 0.0000 | |
94 | A | A | 0.0000 | |
95 | T | A | 0.0000 | |
96 | A | A | 0.0000 | |
97 | Y | A | 0.0000 | |
98 | L | A | 0.0000 | |
99 | T | A | 0.0000 | |
100 | G | A | 0.0000 | |
101 | V | A | 0.3573 | |
102 | K | A | -0.2902 | |
103 | T | A | 0.0000 | |
104 | N | A | -1.1438 | |
105 | Q | A | -1.0598 | |
106 | G | A | 0.0000 | |
107 | V | A | 0.0000 | |
108 | I | A | 0.0000 | |
109 | G | A | 0.0000 | |
110 | L | A | 0.0000 | |
111 | D | A | -0.3396 | |
112 | A | A | -0.7990 | |
113 | N | A | -0.9938 | |
114 | T | A | 0.0000 | |
115 | V | A | 0.7836 | |
116 | R | A | -0.2337 | |
117 | T | A | -0.8915 | |
118 | N | A | -0.4618 | |
119 | C | A | 0.0000 | |
120 | S | A | 0.3980 | |
121 | Y | A | 0.0351 | |
122 | Q | A | 0.0000 | |
123 | L | A | 0.7346 | |
124 | D | A | -1.0288 | |
125 | E | A | -1.7797 | |
126 | S | A | -1.0223 | |
127 | L | A | -0.7029 | |
128 | F | A | -0.1306 | |
129 | T | A | 0.0000 | |
130 | Y | A | 0.4813 | |
131 | S | A | 0.0000 | |
132 | I | A | 0.0000 | |
133 | A | A | 0.0000 | |
134 | H | A | -0.9488 | |
135 | W | A | -0.6738 | |
136 | F | A | 0.0000 | |
137 | Q | A | -1.6077 | |
138 | E | A | -2.0945 | |
139 | A | A | -1.3575 | |
140 | G | A | -1.4698 | |
141 | R | A | -1.6110 | |
142 | S | A | 0.0000 | |
143 | T | A | 0.0000 | |
144 | G | A | 0.0000 | |
145 | V | A | 0.0000 | |
146 | V | A | 0.0000 | |
147 | T | A | 0.0000 | |
148 | S | A | 0.0000 | |
149 | T | A | 0.0000 | |
150 | R | A | -0.3328 | |
151 | V | A | 0.0000 | |
152 | T | A | 0.0000 | |
153 | H | A | -0.5434 | |
154 | A | A | 0.0000 | |
155 | T | A | 0.0000 | |
156 | P | A | 0.0000 | |
157 | A | A | 0.0000 | |
158 | G | A | 0.0000 | |
159 | T | A | 0.0000 | |
160 | Y | A | 0.0000 | |
161 | A | A | 0.0000 | |
162 | H | A | -0.3092 | |
163 | V | A | 0.0000 | |
164 | A | A | 0.0000 | |
165 | D | A | 0.0000 | |
166 | R | A | -1.3362 | |
167 | D | A | -2.2575 | |
168 | W | A | 0.0000 | |
169 | E | A | 0.0000 | |
170 | N | A | 0.0000 | |
171 | D | A | 0.0000 | |
172 | S | A | -1.6678 | |
173 | D | A | -1.9197 | |
174 | V | A | 0.0000 | |
175 | V | A | -2.1302 | |
176 | H | A | -2.4049 | |
177 | D | A | -2.8614 | |
178 | R | A | -3.1558 | |
179 | E | A | -2.6804 | |
180 | D | A | -2.6327 | |
181 | P | A | -2.0178 | |
182 | E | A | -1.8743 | |
183 | I | A | 0.1470 | |
184 | C | A | 0.0000 | |
185 | D | A | -0.5343 | |
186 | D | A | 0.0000 | |
187 | I | A | 0.0000 | |
188 | A | A | 0.0000 | |
189 | E | A | -0.6246 | |
190 | Q | A | 0.0000 | |
191 | L | A | 0.0000 | |
192 | V | A | 0.0000 | |
193 | F | A | -1.2458 | |
194 | R | A | -2.7965 | |
195 | E | A | -2.8892 | |
196 | P | A | 0.0000 | |
197 | G | A | 0.0000 | |
198 | K | A | -1.9235 | |
199 | N | A | -1.5178 | |
200 | F | A | 0.0000 | |
201 | K | A | -0.8364 | |
202 | V | A | 0.0000 | |
203 | I | A | 0.0000 | |
204 | M | A | 0.0000 | |
205 | G | A | 0.0000 | |
206 | G | A | 0.0000 | |
207 | G | A | 0.0000 | |
208 | R | A | 0.0000 | |
209 | R | A | -0.4358 | |
210 | G | A | 0.0000 | |
211 | F | A | 0.0000 | |
212 | F | A | 0.0000 | |
213 | P | A | 0.0000 | |
214 | E | A | -3.2442 | |
215 | E | A | -2.6644 | |
216 | A | A | -0.6220 | |
217 | L | A | 0.8973 | |
218 | D | A | 0.0000 | |
219 | I | A | 1.5137 | |
220 | E | A | -0.6774 | |
221 | D | A | -1.3603 | |
222 | G | A | 0.1382 | |
223 | I | A | 0.2455 | |
224 | P | A | -0.4665 | |
225 | G | A | 0.0000 | |
226 | E | A | -1.8205 | |
227 | R | A | 0.0000 | |
228 | E | A | -3.3164 | |
229 | D | A | -2.8440 | |
230 | G | A | -2.6027 | |
231 | K | A | -2.1921 | |
232 | H | A | -1.3654 | |
233 | L | A | 0.0000 | |
234 | I | A | -0.4966 | |
235 | T | A | -1.0266 | |
236 | D | A | -1.6704 | |
237 | W | A | 0.0000 | |
238 | L | A | -0.7428 | |
239 | D | A | -2.3427 | |
240 | D | A | -1.8260 | |
241 | K | A | 0.0000 | |
242 | A | A | -1.3713 | |
243 | S | A | -1.5106 | |
244 | Q | A | -1.8736 | |
245 | G | A | -1.4468 | |
246 | A | A | -1.1956 | |
247 | T | A | -0.7701 | |
248 | A | A | -0.5914 | |
249 | S | A | -0.3572 | |
250 | Y | A | 0.2853 | |
251 | V | A | 0.0000 | |
252 | W | A | -0.1452 | |
253 | N | A | -1.2877 | |
254 | R | A | -1.9481 | |
255 | D | A | -2.4705 | |
256 | D | A | -1.6867 | |
257 | L | A | 0.0000 | |
258 | L | A | -0.3722 | |
259 | A | A | -0.7383 | |
260 | V | A | -1.1194 | |
261 | D | A | -2.3434 | |
262 | I | A | -1.9990 | |
263 | R | A | -3.1242 | |
264 | N | A | -2.4732 | |
265 | T | A | 0.0000 | |
266 | D | A | -1.9383 | |
267 | Y | A | -0.5796 | |
268 | L | A | 0.0000 | |
269 | M | A | 0.0000 | |
270 | G | A | 0.0000 | |
271 | L | A | 0.0000 | |
272 | F | A | 0.0000 | |
273 | S | A | -0.4701 | |
274 | Y | A | -0.1322 | |
275 | T | A | -0.3569 | |
276 | H | A | -0.5906 | |
277 | L | A | 0.0000 | |
278 | D | A | -1.6259 | |
279 | T | A | 0.0000 | |
280 | V | A | 0.0534 | |
281 | L | A | 0.4295 | |
282 | T | A | -0.3991 | |
283 | R | A | -1.5569 | |
284 | D | A | -2.5418 | |
285 | A | A | -1.7820 | |
286 | E | A | -2.7245 | |
287 | M | A | -1.8851 | |
288 | D | A | -1.6956 | |
289 | P | A | 0.0000 | |
290 | T | A | -0.4308 | |
291 | L | A | 0.0000 | |
292 | P | A | 0.0000 | |
293 | E | A | -0.5324 | |
294 | M | A | 0.0000 | |
295 | T | A | 0.0000 | |
296 | K | A | -0.7563 | |
297 | V | A | 0.0000 | |
298 | A | A | 0.0000 | |
299 | I | A | 0.0000 | |
300 | E | A | -1.5062 | |
301 | M | A | 0.0000 | |
302 | L | A | 0.0000 | |
303 | T | A | -1.5247 | |
304 | K | A | -2.5303 | |
305 | D | A | -2.3246 | |
306 | E | A | -3.0242 | |
307 | N | A | -2.7109 | |
308 | G | A | 0.0000 | |
309 | F | A | 0.0000 | |
310 | F | A | 0.0000 | |
311 | L | A | 0.0000 | |
312 | L | A | 0.0000 | |
313 | V | A | 0.0000 | |
314 | E | A | 0.0000 | |
315 | G | A | 0.0000 | |
316 | G | A | 0.0000 | |
317 | R | A | -0.6362 | |
318 | I | A | 0.0000 | |
319 | D | A | -0.6031 | |
320 | H | A | -0.8303 | |
321 | M | A | 0.0000 | |
322 | H | A | 0.0000 | |
323 | H | A | -0.9932 | |
324 | A | A | -1.0515 | |
325 | N | A | 0.0000 | |
326 | Q | A | 0.0000 | |
327 | I | A | 0.0000 | |
328 | R | A | -0.7904 | |
329 | Q | A | 0.0000 | |
330 | S | A | 0.0000 | |
331 | L | A | 0.0000 | |
332 | A | A | 0.0000 | |
333 | E | A | 0.0000 | |
334 | T | A | 0.0000 | |
335 | L | A | -0.4335 | |
336 | D | A | -0.6776 | |
337 | M | A | 0.0000 | |
338 | E | A | 0.0000 | |
339 | E | A | -1.8191 | |
340 | A | A | 0.0000 | |
341 | V | A | 0.0000 | |
342 | S | A | -0.5821 | |
343 | M | A | -0.3866 | |
344 | A | A | 0.0000 | |
345 | L | A | -0.1771 | |
346 | S | A | -0.1906 | |
347 | M | A | -0.2688 | |
348 | T | A | -0.9436 | |
349 | D | A | -2.3932 | |
350 | P | A | -1.8906 | |
351 | E | A | -2.9479 | |
352 | E | A | -2.4373 | |
353 | T | A | 0.0000 | |
354 | I | A | 0.0000 | |
355 | I | A | 0.0000 | |
356 | L | A | 0.0000 | |
357 | V | A | 0.0000 | |
358 | T | A | 0.0000 | |
359 | A | A | 0.0000 | |
360 | D | A | 0.0000 | |
361 | H | A | 0.0000 | |
362 | G | A | 0.0000 | |
363 | H | A | 0.0000 | |
364 | T | A | -0.3750 | |
365 | L | A | 0.0000 | |
366 | T | A | 0.2483 | |
367 | I | A | 0.8386 | |
368 | T | A | 0.6011 | |
369 | G | A | 0.6293 | |
370 | Y | A | 0.7267 | |
371 | A | A | -1.0476 | |
372 | D | A | -2.6793 | |
373 | R | A | -3.0310 | |
374 | N | A | -3.1917 | |
375 | T | A | -2.4119 | |
376 | D | A | -2.1894 | |
377 | I | A | 0.0000 | |
378 | L | A | 0.0000 | |
379 | D | A | -1.4657 | |
380 | F | A | -0.0390 | |
381 | A | A | 0.3707 | |
382 | G | A | 0.6125 | |
383 | I | A | 0.8650 | |
384 | S | A | -0.4274 | |
385 | D | A | -1.4074 | |
386 | L | A | 0.0758 | |
387 | D | A | -1.5053 | |
388 | D | A | -1.9638 | |
389 | R | A | -1.3238 | |
390 | R | A | -0.3406 | |
391 | Y | A | 0.1750 | |
392 | T | A | 0.0000 | |
393 | I | A | 0.0000 | |
394 | L | A | 0.0000 | |
395 | D | A | -0.2904 | |
396 | Y | A | 0.0000 | |
397 | G | A | -0.2879 | |
398 | S | A | 0.0000 | |
399 | G | A | 0.0000 | |
400 | P | A | -1.2662 | |
401 | G | A | -0.6327 | |
402 | Y | A | -0.1537 | |
403 | H | A | -0.5804 | |
404 | I | A | -0.3617 | |
405 | T | A | -1.7301 | |
406 | E | A | -2.8899 | |
407 | D | A | -3.0972 | |
408 | G | A | -2.3448 | |
409 | K | A | -2.5882 | |
410 | R | A | -1.5076 | |
411 | Y | A | -0.7340 | |
412 | E | A | -0.9023 | |
413 | P | A | 0.0000 | |
414 | T | A | -1.7664 | |
415 | E | A | -3.0313 | |
416 | E | A | -3.5570 | |
417 | D | A | -2.9211 | |
418 | L | A | 0.0000 | |
419 | K | A | -3.5580 | |
420 | D | A | -3.2691 | |
421 | I | A | -1.3006 | |
422 | N | A | -1.9628 | |
423 | F | A | -1.8687 | |
424 | R | A | -1.5027 | |
425 | Y | A | 0.0000 | |
426 | A | A | -0.3579 | |
427 | S | A | 0.0000 | |
428 | A | A | -0.2347 | |
429 | A | A | -0.3663 | |
430 | P | A | -1.1840 | |
431 | K | A | -2.2361 | |
432 | H | A | -1.8842 | |
433 | S | A | -1.3396 | |
434 | V | A | 0.0000 | |
435 | T | A | -0.6078 | |
436 | H | A | -0.3120 | |
437 | D | A | -0.5400 | |
438 | G | A | -0.6535 | |
439 | T | A | -0.3625 | |
440 | D | A | -0.1821 | |
441 | V | A | 0.0000 | |
442 | G | A | 0.0000 | |
443 | I | A | 0.0000 | |
444 | W | A | 0.0000 | |
445 | V | A | 0.0000 | |
446 | N | A | -0.9221 | |
447 | G | A | 0.0000 | |
448 | P | A | 0.0000 | |
449 | F | A | 0.0000 | |
450 | A | A | 0.0000 | |
451 | H | A | -0.3788 | |
452 | L | A | 0.2399 | |
453 | F | A | 0.0000 | |
454 | T | A | 0.2941 | |
455 | G | A | 0.8879 | |
456 | V | A | 1.6662 | |
457 | Y | A | 0.5962 | |
458 | E | A | -0.4989 | |
459 | E | A | 0.0000 | |
460 | N | A | -0.4350 | |
461 | Y | A | -0.0665 | |
462 | I | A | 0.0000 | |
463 | P | A | 0.0000 | |
464 | H | A | -0.9631 | |
465 | A | A | 0.0000 | |
466 | L | A | 0.0000 | |
467 | A | A | 0.0000 | |
468 | Y | A | -0.7415 | |
469 | A | A | 0.0000 | |
470 | A | A | 0.0000 | |
471 | C | A | -0.5307 | |
472 | V | A | 0.0000 | |
473 | G | A | -0.9381 | |
474 | T | A | -0.8180 | |
475 | G | A | -1.7344 | |
476 | R | A | -2.6259 | |
477 | T | A | 0.0000 | |
478 | F | A | -1.6934 | |
479 | C | A | -1.7235 | |
480 | D | A | -3.1045 | |
481 | E | A | -3.0880 | |
482 | K | A | -2.7392 |
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 | -0.4176 | 3.4993 | View | CSV | PDB |
4.5 | -0.5118 | 3.3022 | View | CSV | PDB |
5.0 | -0.6252 | 3.0684 | View | CSV | PDB |
5.5 | -0.7424 | 2.8278 | View | CSV | PDB |
6.0 | -0.8488 | 2.6047 | View | CSV | PDB |
6.5 | -0.9342 | 2.4187 | View | CSV | PDB |
7.0 | -0.9957 | 2.2705 | View | CSV | PDB |
7.5 | -1.0376 | 2.1455 | View | CSV | PDB |
8.0 | -1.065 | 2.0848 | View | CSV | PDB |
8.5 | -1.0779 | 2.0486 | View | CSV | PDB |
9.0 | -1.0737 | 2.0298 | View | CSV | PDB |