Chain sequence(s) |
A: ANLNGTLMQYFEWYMPNDGQHWKRLQNDSAYLAEHGITAVWIPPAYKGTSQADVGYGAYDLYDLGEFHQKGTVRTKYGTKGELQSAIKSLHSRDINVYGDVVINHKGGADATEDVTAVEVDPADRNRVISGEHRIKAWTHFHFPGRGSTYSDFKWHWYHFDGTDWDESRKLNRIYKFQGKAWDWEVSNENGNYDYLMYADIDYDHPDVAAEIKRWGTWYANELQLDGFRLDAVKHIKFSFLRDWVNHVREKTGKEMFTVAEYWQNDLGALENYLNKTNFNHSVFDVPLHYQFHAASTQGGGYDMRKLLNSTVVSKHPLKAVTFVDNHDTQPGQSLESTVQTWFKPLAYAFILTRESGYPQVFYGDMYGTKGDSQREIPALKHKIEPILKARKQYAYGAQHDYFDHHDIVGWTREGDSSVANSGLAALITDGPGGAKRMYVGRQNAGETWHDITGNRSEPVVINSEGWGEFHVNGGSVSIYVQR
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 (00:05:48) [INFO] agg3D: Running pKa-ANI on /STORAGE/DATA/lcbio/aggreskan/3145f86b3480b44/tmp/folded.pdb (00:05:48) [INFO] Main: Simulation completed successfully. (00:08:29) |
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 | A | A | -0.2616 | |
2 | N | A | -0.7397 | |
3 | L | A | 0.6342 | |
4 | N | A | -0.2134 | |
5 | G | A | -0.0914 | |
6 | T | A | 0.0000 | |
7 | L | A | 0.0000 | |
8 | M | A | 0.0000 | |
9 | Q | A | 0.0000 | |
10 | Y | A | 0.0000 | |
11 | F | A | 0.0000 | |
12 | E | A | 0.0000 | |
13 | W | A | 0.0293 | |
14 | Y | A | -0.5205 | |
15 | M | A | 0.0000 | |
16 | P | A | -1.0070 | |
17 | N | A | -1.2719 | |
18 | D | A | -1.6209 | |
19 | G | A | 0.0000 | |
20 | Q | A | -1.6905 | |
21 | H | A | 0.0000 | |
22 | W | A | 0.0000 | |
23 | K | A | -1.8182 | |
24 | R | A | -1.6895 | |
25 | L | A | 0.0000 | |
26 | Q | A | -1.7648 | |
27 | N | A | -1.7120 | |
28 | D | A | -0.8017 | |
29 | S | A | -1.1353 | |
30 | A | A | -0.5927 | |
31 | Y | A | 0.3395 | |
32 | L | A | 0.0000 | |
33 | A | A | -1.2703 | |
34 | E | A | -1.7848 | |
35 | H | A | -1.2516 | |
36 | G | A | 0.0000 | |
37 | I | A | 0.0000 | |
38 | T | A | -0.9506 | |
39 | A | A | 0.0000 | |
40 | V | A | 0.0000 | |
41 | W | A | 0.0000 | |
42 | I | A | 0.0000 | |
43 | P | A | 0.0000 | |
44 | P | A | 0.0000 | |
45 | A | A | 0.0000 | |
46 | Y | A | 0.0000 | |
47 | K | A | 0.0000 | |
48 | G | A | 0.0000 | |
49 | T | A | -0.6520 | |
50 | S | A | -0.8758 | |
51 | Q | A | -0.9906 | |
52 | A | A | -0.6298 | |
53 | D | A | -0.5287 | |
54 | V | A | -0.0423 | |
55 | G | A | 0.0000 | |
56 | Y | A | 0.0000 | |
57 | G | A | 0.0000 | |
58 | A | A | 0.0000 | |
59 | Y | A | 0.0000 | |
60 | D | A | 0.0000 | |
61 | L | A | 0.1572 | |
62 | Y | A | 0.0000 | |
63 | D | A | 0.0000 | |
64 | L | A | 0.0000 | |
65 | G | A | 0.0000 | |
66 | E | A | -0.4711 | |
67 | F | A | -0.2376 | |
68 | H | A | -0.9066 | |
69 | Q | A | 0.0000 | |
70 | K | A | -1.5860 | |
71 | G | A | -1.1654 | |
72 | T | A | -0.6633 | |
73 | V | A | -0.0278 | |
74 | R | A | -0.5950 | |
75 | T | A | 0.0000 | |
76 | K | A | 0.0000 | |
77 | Y | A | 0.0000 | |
78 | G | A | 0.0000 | |
79 | T | A | -0.7659 | |
80 | K | A | -0.8376 | |
81 | G | A | -1.0485 | |
82 | E | A | -1.3974 | |
83 | L | A | 0.0000 | |
84 | Q | A | -1.3915 | |
85 | S | A | -1.3752 | |
86 | A | A | 0.0000 | |
87 | I | A | 0.0000 | |
88 | K | A | -2.6642 | |
89 | S | A | -2.0490 | |
90 | L | A | 0.0000 | |
91 | H | A | -2.6262 | |
92 | S | A | -2.3396 | |
93 | R | A | -3.4135 | |
94 | D | A | -3.1991 | |
95 | I | A | 0.0000 | |
96 | N | A | -1.6197 | |
97 | V | A | 0.0000 | |
98 | Y | A | 0.0000 | |
99 | G | A | 0.0000 | |
100 | D | A | 0.0000 | |
101 | V | A | 0.0000 | |
102 | V | A | 0.0000 | |
103 | I | A | 0.0000 | |
104 | N | A | 0.0000 | |
105 | H | A | 0.0000 | |
106 | K | A | 0.0000 | |
107 | G | A | 0.0000 | |
108 | G | A | 0.0000 | |
109 | A | A | -0.4891 | |
110 | D | A | -1.1484 | |
111 | A | A | -0.6982 | |
112 | T | A | -1.1041 | |
113 | E | A | -1.8397 | |
114 | D | A | -2.8996 | |
115 | V | A | 0.0000 | |
116 | T | A | -2.1035 | |
117 | A | A | 0.0000 | |
118 | V | A | 0.0000 | |
119 | E | A | 0.0000 | |
120 | V | A | 0.0000 | |
121 | D | A | -0.8529 | |
122 | P | A | -0.9554 | |
123 | A | A | -1.1965 | |
124 | D | A | -2.1169 | |
125 | R | A | 0.0000 | |
126 | N | A | -2.0990 | |
127 | R | A | -1.7681 | |
128 | V | A | 0.5080 | |
129 | I | A | 1.4370 | |
130 | S | A | 0.1843 | |
131 | G | A | -0.9052 | |
132 | E | A | -2.6645 | |
133 | H | A | -2.2497 | |
134 | R | A | -3.0251 | |
135 | I | A | 0.0000 | |
136 | K | A | -2.5405 | |
137 | A | A | 0.0000 | |
138 | W | A | -0.2892 | |
139 | T | A | 0.0000 | |
140 | H | A | -0.6018 | |
141 | F | A | 0.0000 | |
142 | H | A | -1.3317 | |
143 | F | A | 0.0000 | |
144 | P | A | -0.8915 | |
145 | G | A | -0.6675 | |
146 | R | A | 0.0000 | |
147 | G | A | -0.8290 | |
148 | S | A | -1.1276 | |
149 | T | A | -0.3820 | |
150 | Y | A | -0.0058 | |
151 | S | A | -0.9751 | |
152 | D | A | -1.9366 | |
153 | F | A | -1.1489 | |
154 | K | A | -1.1216 | |
155 | W | A | 0.0000 | |
156 | H | A | -0.0914 | |
157 | W | A | 0.1990 | |
158 | Y | A | 0.7049 | |
159 | H | A | 0.0000 | |
160 | F | A | 0.0000 | |
161 | D | A | 0.0000 | |
162 | G | A | 0.0000 | |
163 | T | A | 0.0000 | |
164 | D | A | -0.6112 | |
165 | W | A | -1.0054 | |
166 | D | A | 0.0000 | |
167 | E | A | -1.7540 | |
168 | S | A | -1.7907 | |
169 | R | A | -1.9336 | |
170 | K | A | -2.3462 | |
171 | L | A | -1.3482 | |
172 | N | A | -2.0428 | |
173 | R | A | -2.1192 | |
174 | I | A | -0.7865 | |
175 | Y | A | 0.0000 | |
176 | K | A | -0.7596 | |
177 | F | A | 0.0000 | |
178 | Q | A | -1.2025 | |
179 | G | A | -0.7096 | |
180 | K | A | -0.7405 | |
181 | A | A | -0.5411 | |
182 | W | A | 0.0000 | |
183 | D | A | 0.0000 | |
184 | W | A | 0.4651 | |
185 | E | A | -0.2985 | |
186 | V | A | 0.0000 | |
187 | S | A | 0.0000 | |
188 | N | A | -1.7174 | |
189 | E | A | -1.5516 | |
190 | N | A | -1.6958 | |
191 | G | A | -1.9578 | |
192 | N | A | 0.0000 | |
193 | Y | A | -0.5678 | |
194 | D | A | 0.0000 | |
195 | Y | A | 0.0000 | |
196 | L | A | 0.9183 | |
197 | M | A | 0.8756 | |
198 | Y | A | 0.7421 | |
199 | A | A | 0.0000 | |
200 | D | A | 0.0000 | |
201 | I | A | 0.0000 | |
202 | D | A | 0.0000 | |
203 | Y | A | 0.0000 | |
204 | D | A | -2.0195 | |
205 | H | A | -1.4841 | |
206 | P | A | -1.4969 | |
207 | D | A | -1.8257 | |
208 | V | A | 0.0000 | |
209 | A | A | -1.4261 | |
210 | A | A | -1.1783 | |
211 | E | A | 0.0000 | |
212 | I | A | 0.0000 | |
213 | K | A | -1.6948 | |
214 | R | A | -2.0813 | |
215 | W | A | 0.0000 | |
216 | G | A | 0.0000 | |
217 | T | A | -1.4514 | |
218 | W | A | -0.4980 | |
219 | Y | A | 0.0000 | |
220 | A | A | 0.0000 | |
221 | N | A | -1.8160 | |
222 | E | A | -1.0960 | |
223 | L | A | 0.0000 | |
224 | Q | A | -2.0843 | |
225 | L | A | 0.0000 | |
226 | D | A | -1.3727 | |
227 | G | A | 0.0000 | |
228 | F | A | 0.0000 | |
229 | R | A | 0.0000 | |
230 | L | A | 0.0000 | |
231 | D | A | -0.2367 | |
232 | A | A | -0.0483 | |
233 | V | A | 0.0000 | |
234 | K | A | -0.4376 | |
235 | H | A | 0.0000 | |
236 | I | A | 0.0000 | |
237 | K | A | -0.4612 | |
238 | F | A | 0.0000 | |
239 | S | A | -0.9055 | |
240 | F | A | 0.0000 | |
241 | L | A | 0.0000 | |
242 | R | A | -1.7321 | |
243 | D | A | -2.1637 | |
244 | W | A | 0.0000 | |
245 | V | A | 0.0000 | |
246 | N | A | -2.5623 | |
247 | H | A | -2.5633 | |
248 | V | A | 0.0000 | |
249 | R | A | -3.1323 | |
250 | E | A | -3.6662 | |
251 | K | A | -3.5346 | |
252 | T | A | -2.6739 | |
253 | G | A | -2.6241 | |
254 | K | A | -2.8157 | |
255 | E | A | -2.7503 | |
256 | M | A | 0.0000 | |
257 | F | A | -0.5557 | |
258 | T | A | 0.0000 | |
259 | V | A | 0.0000 | |
260 | A | A | 0.0000 | |
261 | E | A | 0.0000 | |
262 | Y | A | 0.0000 | |
263 | W | A | -0.5081 | |
264 | Q | A | -1.3211 | |
265 | N | A | -2.1530 | |
266 | D | A | -2.5559 | |
267 | L | A | -1.7124 | |
268 | G | A | -1.4356 | |
269 | A | A | -1.5960 | |
270 | L | A | 0.0000 | |
271 | E | A | -1.9413 | |
272 | N | A | -1.8318 | |
273 | Y | A | 0.0000 | |
274 | L | A | 0.0000 | |
275 | N | A | -1.8759 | |
276 | K | A | -1.8054 | |
277 | T | A | 0.0000 | |
278 | N | A | -1.7464 | |
279 | F | A | -0.6448 | |
280 | N | A | -1.0542 | |
281 | H | A | 0.0000 | |
282 | S | A | 0.0000 | |
283 | V | A | 0.0000 | |
284 | F | A | 0.0000 | |
285 | D | A | 0.0000 | |
286 | V | A | 0.0000 | |
287 | P | A | 0.0000 | |
288 | L | A | 0.0000 | |
289 | H | A | 0.0000 | |
290 | Y | A | -0.1380 | |
291 | Q | A | -0.6368 | |
292 | F | A | 0.0000 | |
293 | H | A | -0.5868 | |
294 | A | A | -0.6883 | |
295 | A | A | 0.0000 | |
296 | S | A | 0.0000 | |
297 | T | A | -1.0185 | |
298 | Q | A | -1.7035 | |
299 | G | A | -1.2611 | |
300 | G | A | -1.3651 | |
301 | G | A | -1.4040 | |
302 | Y | A | 0.0000 | |
303 | D | A | -1.9995 | |
304 | M | A | 0.0000 | |
305 | R | A | -2.9768 | |
306 | K | A | -2.6430 | |
307 | L | A | 0.0000 | |
308 | L | A | -1.3172 | |
309 | N | A | -2.0828 | |
310 | S | A | -1.6766 | |
311 | T | A | 0.0000 | |
312 | V | A | 0.0000 | |
313 | V | A | 0.0000 | |
314 | S | A | -1.1330 | |
315 | K | A | -1.9746 | |
316 | H | A | -0.7976 | |
317 | P | A | -0.2841 | |
318 | L | A | 1.0968 | |
319 | K | A | 0.0808 | |
320 | A | A | 0.0000 | |
321 | V | A | 0.0000 | |
322 | T | A | 0.0000 | |
323 | F | A | 0.0000 | |
324 | V | A | 0.0000 | |
325 | D | A | 0.0000 | |
326 | N | A | 0.0000 | |
327 | H | A | 0.0000 | |
328 | D | A | -0.4733 | |
329 | T | A | 0.0000 | |
330 | Q | A | 0.0000 | |
331 | P | A | 0.0000 | |
332 | G | A | -1.4240 | |
333 | Q | A | -0.6538 | |
334 | S | A | -0.4365 | |
335 | L | A | -0.1333 | |
336 | E | A | -0.7310 | |
337 | S | A | 0.0000 | |
338 | T | A | -0.8114 | |
339 | V | A | 0.0000 | |
340 | Q | A | -0.9352 | |
341 | T | A | 0.0118 | |
342 | W | A | 0.8405 | |
343 | F | A | 0.0000 | |
344 | K | A | 0.0000 | |
345 | P | A | -0.1956 | |
346 | L | A | 0.0000 | |
347 | A | A | 0.0000 | |
348 | Y | A | 0.0000 | |
349 | A | A | 0.0000 | |
350 | F | A | 0.0000 | |
351 | I | A | 0.0000 | |
352 | L | A | 0.0000 | |
353 | T | A | 0.0000 | |
354 | R | A | -1.3143 | |
355 | E | A | -1.9877 | |
356 | S | A | -0.7360 | |
357 | G | A | -0.0911 | |
358 | Y | A | 0.1609 | |
359 | P | A | 0.0000 | |
360 | Q | A | 0.0000 | |
361 | V | A | 0.0000 | |
362 | F | A | 0.0000 | |
363 | Y | A | 0.2116 | |
364 | G | A | 0.0000 | |
365 | D | A | 0.0000 | |
366 | M | A | 0.0000 | |
367 | Y | A | -0.0347 | |
368 | G | A | 0.0000 | |
369 | T | A | 0.0000 | |
370 | K | A | -1.9604 | |
371 | G | A | -2.2649 | |
372 | D | A | -2.8493 | |
373 | S | A | -2.6046 | |
374 | Q | A | -2.6927 | |
375 | R | A | -3.0991 | |
376 | E | A | -2.4286 | |
377 | I | A | 0.0000 | |
378 | P | A | -0.6559 | |
379 | A | A | -0.3603 | |
380 | L | A | 0.0000 | |
381 | K | A | -1.5312 | |
382 | H | A | -2.1080 | |
383 | K | A | -2.2290 | |
384 | I | A | 0.0000 | |
385 | E | A | -2.2278 | |
386 | P | A | -1.4755 | |
387 | I | A | 0.0000 | |
388 | L | A | 0.0000 | |
389 | K | A | -1.7747 | |
390 | A | A | 0.0000 | |
391 | R | A | 0.0000 | |
392 | K | A | -1.1229 | |
393 | Q | A | -1.1064 | |
394 | Y | A | -0.8524 | |
395 | A | A | 0.0000 | |
396 | Y | A | 0.0000 | |
397 | G | A | -0.9008 | |
398 | A | A | -0.6938 | |
399 | Q | A | -1.2824 | |
400 | H | A | -1.2276 | |
401 | D | A | -1.9921 | |
402 | Y | A | -1.7776 | |
403 | F | A | 0.0000 | |
404 | D | A | -2.8622 | |
405 | H | A | -2.5278 | |
406 | H | A | -2.7663 | |
407 | D | A | -2.1254 | |
408 | I | A | 0.0000 | |
409 | V | A | 0.0000 | |
410 | G | A | 0.0000 | |
411 | W | A | 0.0000 | |
412 | T | A | 0.0000 | |
413 | R | A | 0.0000 | |
414 | E | A | -1.0052 | |
415 | G | A | 0.0000 | |
416 | D | A | -1.0635 | |
417 | S | A | -0.9909 | |
418 | S | A | -0.7963 | |
419 | V | A | -0.5884 | |
420 | A | A | -0.7410 | |
421 | N | A | -1.7210 | |
422 | S | A | 0.0000 | |
423 | G | A | 0.0000 | |
424 | L | A | 0.0000 | |
425 | A | A | 0.0000 | |
426 | A | A | 0.0000 | |
427 | L | A | 0.0000 | |
428 | I | A | 0.0000 | |
429 | T | A | 0.0000 | |
430 | D | A | 0.0000 | |
431 | G | A | -1.1402 | |
432 | P | A | -0.8802 | |
433 | G | A | -1.0339 | |
434 | G | A | -0.7836 | |
435 | A | A | -1.3071 | |
436 | K | A | -2.1024 | |
437 | R | A | -2.6970 | |
438 | M | A | 0.0000 | |
439 | Y | A | -1.2805 | |
440 | V | A | 0.0000 | |
441 | G | A | 0.0000 | |
442 | R | A | -3.1491 | |
443 | Q | A | -2.5307 | |
444 | N | A | 0.0000 | |
445 | A | A | -1.6496 | |
446 | G | A | -0.9608 | |
447 | E | A | -0.6885 | |
448 | T | A | -0.3298 | |
449 | W | A | 0.0000 | |
450 | H | A | -1.2202 | |
451 | D | A | 0.0000 | |
452 | I | A | -0.4645 | |
453 | T | A | -1.0475 | |
454 | G | A | -1.3249 | |
455 | N | A | -1.6646 | |
456 | R | A | -1.7344 | |
457 | S | A | -1.5674 | |
458 | E | A | -2.1409 | |
459 | P | A | -1.0359 | |
460 | V | A | 0.0000 | |
461 | V | A | 1.0073 | |
462 | I | A | 0.0000 | |
463 | N | A | -1.5031 | |
464 | S | A | -1.8882 | |
465 | E | A | -2.7892 | |
466 | G | A | 0.0000 | |
467 | W | A | -1.4105 | |
468 | G | A | 0.0000 | |
469 | E | A | -2.4904 | |
470 | F | A | 0.0000 | |
471 | H | A | -1.4722 | |
472 | V | A | 0.0000 | |
473 | N | A | -1.2325 | |
474 | G | A | -1.0058 | |
475 | G | A | 0.0000 | |
476 | S | A | -0.3627 | |
477 | V | A | 0.0000 | |
478 | S | A | 0.0000 | |
479 | I | A | 0.0000 | |
480 | Y | A | 0.0000 | |
481 | V | A | 0.0000 | |
482 | Q | A | -1.3784 | |
483 | R | A | -2.2404 |
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 | -0.6151 | 3.2847 | View | CSV | PDB |
4.5 | -0.6597 | 3.2847 | View | CSV | PDB |
5.0 | -0.7125 | 3.2847 | View | CSV | PDB |
5.5 | -0.7638 | 3.2847 | View | CSV | PDB |
6.0 | -0.8038 | 3.2847 | View | CSV | PDB |
6.5 | -0.8276 | 3.2847 | View | CSV | PDB |
7.0 | -0.8373 | 3.2847 | View | CSV | PDB |
7.5 | -0.838 | 3.2847 | View | CSV | PDB |
8.0 | -0.833 | 3.2847 | View | CSV | PDB |
8.5 | -0.8221 | 3.2847 | View | CSV | PDB |
9.0 | -0.8039 | 3.2847 | View | CSV | PDB |