Chain sequence(s) |
A: MAKLVLSLCFLLFSGCCFAFSFREQPQQNECQIQRLNALKPDNRIESEGGFIETWNPNNKPFQCAGVALSRCTLNRNALRRPSYTNAPQEIYIQQGSGIFGMIFPGCPSTFEEPQQKGQSSRPQDRHQKIYHFREGDLIAVPTGFAYWMYNNEDTPVVAVSLIDTNSFQNQLDQMPRRFYLAGNQEQEFLQYQPQKQQGGTQSQKGKRQQEEENEGGSILSGFAPEFLEHAFVVDRQIVRKLQGENEEEEKGAIVTVKGGLSVISPPTEEQQQRPEEEEKPDCDEKDKHCQSQSRNGIDETICTMRLRHNIGQTSSPDIFNPQAGSITTATSLDFPALSWLKLSAQFGSLRKNAMFVPHYNLNANSIIYALNGRALVQVVNCNGERVFDGELQEGQVLIVPQNFAVAARSQSDNFEYVSFKTNDRPSIGNLAGANSLLNALPEEVIQQTFNLRRQQARQVKNNNPFSFLVPPKESQRRVVA
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 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 (00:07:23) [INFO] agg3D: Running pKa-ANI on /STORAGE/DATA/lcbio/aggreskan/4b2adb8bde81e23/tmp/folded.pdb (00:07:23) [INFO] Main: Simulation completed successfully. (00:10:16) |
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 | 1.1694 | |
2 | A | A | 0.7105 | |
3 | K | A | 0.0732 | |
4 | L | A | 2.0238 | |
5 | V | A | 2.9305 | |
6 | L | A | 2.8173 | |
7 | S | A | 2.9016 | |
8 | L | A | 4.1777 | |
9 | C | A | 4.3597 | |
10 | F | A | 4.7682 | |
11 | L | A | 4.4593 | |
12 | L | A | 4.3668 | |
13 | F | A | 4.4941 | |
14 | S | A | 2.9980 | |
15 | G | A | 2.2653 | |
16 | C | A | 2.8274 | |
17 | C | A | 2.7671 | |
18 | F | A | 3.1585 | |
19 | A | A | 2.3156 | |
20 | F | A | 2.9062 | |
21 | S | A | 0.9126 | |
22 | F | A | 0.6182 | |
23 | R | A | -0.8071 | |
24 | E | A | -2.5307 | |
25 | Q | A | -2.5921 | |
26 | P | A | -2.3489 | |
27 | Q | A | -2.7918 | |
28 | Q | A | -2.7730 | |
29 | N | A | -2.6459 | |
30 | E | A | -2.3581 | |
31 | C | A | -1.9447 | |
32 | Q | A | -2.3718 | |
33 | I | A | 0.0000 | |
34 | Q | A | -2.8542 | |
35 | R | A | -3.4405 | |
36 | L | A | 0.0000 | |
37 | N | A | -1.8034 | |
38 | A | A | -1.3235 | |
39 | L | A | -1.4088 | |
40 | K | A | -2.7094 | |
41 | P | A | -2.3756 | |
42 | D | A | -2.9902 | |
43 | N | A | -2.6988 | |
44 | R | A | -2.8876 | |
45 | I | A | -2.0817 | |
46 | E | A | -3.0773 | |
47 | S | A | -2.3903 | |
48 | E | A | -2.1616 | |
49 | G | A | 0.0000 | |
50 | G | A | -1.1235 | |
51 | F | A | -1.1007 | |
52 | I | A | 0.0000 | |
53 | E | A | -1.9253 | |
54 | T | A | 0.0000 | |
55 | W | A | 0.0000 | |
56 | N | A | -1.7041 | |
57 | P | A | 0.0000 | |
58 | N | A | -1.5789 | |
59 | N | A | -1.5134 | |
60 | K | A | -2.0262 | |
61 | P | A | 0.0000 | |
62 | F | A | 0.0000 | |
63 | Q | A | -1.5454 | |
64 | C | A | 0.0000 | |
65 | A | A | 0.0000 | |
66 | G | A | 0.0000 | |
67 | V | A | 0.0000 | |
68 | A | A | 0.0000 | |
69 | L | A | 0.0000 | |
70 | S | A | 0.0000 | |
71 | R | A | -0.5074 | |
72 | C | A | 0.0000 | |
73 | T | A | -0.5787 | |
74 | L | A | 0.0000 | |
75 | N | A | -2.4463 | |
76 | R | A | -3.6288 | |
77 | N | A | -2.6175 | |
78 | A | A | 0.0000 | |
79 | L | A | -0.2950 | |
80 | R | A | 0.0000 | |
81 | R | A | 0.0000 | |
82 | P | A | 0.3864 | |
83 | S | A | 0.0000 | |
84 | Y | A | 0.5379 | |
85 | T | A | 0.0000 | |
86 | N | A | 0.0000 | |
87 | A | A | 0.0000 | |
88 | P | A | 0.0000 | |
89 | Q | A | 0.0000 | |
90 | E | A | 0.0000 | |
91 | I | A | 0.0000 | |
92 | Y | A | 0.0000 | |
93 | I | A | 0.0000 | |
94 | Q | A | -1.2001 | |
95 | Q | A | -1.4173 | |
96 | G | A | -1.9167 | |
97 | S | A | 0.0000 | |
98 | G | A | 0.0000 | |
99 | I | A | 0.0000 | |
100 | F | A | 0.0000 | |
101 | G | A | 0.0000 | |
102 | M | A | 0.0000 | |
103 | I | A | 0.6682 | |
104 | F | A | 0.0000 | |
105 | P | A | -0.2252 | |
106 | G | A | -0.3647 | |
107 | C | A | -0.2595 | |
108 | P | A | -0.6105 | |
109 | S | A | -1.4053 | |
110 | T | A | -1.1694 | |
111 | F | A | -1.3761 | |
112 | E | A | -2.8511 | |
113 | E | A | -2.5763 | |
114 | P | A | -2.0183 | |
115 | Q | A | -3.4365 | |
116 | Q | A | -3.2123 | |
117 | K | A | -3.2171 | |
118 | G | A | -2.4249 | |
119 | Q | A | -2.9605 | |
120 | S | A | -2.2767 | |
121 | S | A | -2.2253 | |
122 | R | A | -3.2569 | |
123 | P | A | -3.4389 | |
124 | Q | A | -3.3382 | |
125 | D | A | -3.3175 | |
126 | R | A | -3.4978 | |
127 | H | A | -1.6431 | |
128 | Q | A | -0.8611 | |
129 | K | A | -0.8986 | |
130 | I | A | 0.0000 | |
131 | Y | A | -0.2715 | |
132 | H | A | -0.4234 | |
133 | F | A | 0.0000 | |
134 | R | A | -2.5658 | |
135 | E | A | -2.9556 | |
136 | G | A | 0.0000 | |
137 | D | A | 0.0000 | |
138 | L | A | 0.0000 | |
139 | I | A | 0.0000 | |
140 | A | A | 0.0000 | |
141 | V | A | 0.0000 | |
142 | P | A | 0.0000 | |
143 | T | A | -0.0271 | |
144 | G | A | 0.0235 | |
145 | F | A | 0.3331 | |
146 | A | A | 0.5450 | |
147 | Y | A | 0.0000 | |
148 | W | A | 0.3306 | |
149 | M | A | 0.0000 | |
150 | Y | A | 0.0000 | |
151 | N | A | 0.0000 | |
152 | N | A | -2.7424 | |
153 | E | A | -3.2645 | |
154 | D | A | -3.3872 | |
155 | T | A | -2.0548 | |
156 | P | A | -1.8128 | |
157 | V | A | 0.0000 | |
158 | V | A | -0.4086 | |
159 | A | A | 0.0000 | |
160 | V | A | 0.0000 | |
161 | S | A | 0.0000 | |
162 | L | A | 0.0000 | |
163 | I | A | 0.0000 | |
164 | D | A | 0.0000 | |
165 | T | A | 0.0000 | |
166 | N | A | 0.0000 | |
167 | S | A | 0.0000 | |
168 | F | A | 0.1487 | |
169 | Q | A | 0.0493 | |
170 | N | A | 0.0000 | |
171 | Q | A | -0.7625 | |
172 | L | A | 0.1592 | |
173 | D | A | -1.1578 | |
174 | Q | A | -1.4795 | |
175 | M | A | -0.5854 | |
176 | P | A | 0.0000 | |
177 | R | A | -0.2135 | |
178 | R | A | 0.0000 | |
179 | F | A | 0.7231 | |
180 | Y | A | 0.0000 | |
181 | L | A | 0.6770 | |
182 | A | A | 0.0943 | |
183 | G | A | 0.0000 | |
184 | N | A | -2.8057 | |
185 | Q | A | 0.0000 | |
186 | E | A | -2.6998 | |
187 | Q | A | -1.2568 | |
188 | E | A | 0.0000 | |
189 | F | A | 0.0000 | |
190 | L | A | -0.7430 | |
191 | Q | A | -1.1960 | |
192 | Y | A | 0.0000 | |
193 | Q | A | -1.3684 | |
194 | P | A | -1.8831 | |
195 | Q | A | -2.9375 | |
196 | K | A | -3.4549 | |
197 | Q | A | -3.2226 | |
198 | Q | A | -3.0176 | |
199 | G | A | -2.0103 | |
200 | G | A | -1.5506 | |
201 | T | A | -1.1802 | |
202 | Q | A | -2.3339 | |
203 | S | A | -2.4432 | |
204 | Q | A | -3.4457 | |
205 | K | A | -4.1645 | |
206 | G | A | -3.9384 | |
207 | K | A | -5.2049 | |
208 | R | A | -5.7155 | |
209 | Q | A | -5.0813 | |
210 | Q | A | -5.2024 | |
211 | E | A | -5.9264 | |
212 | E | A | -5.7913 | |
213 | E | A | -5.2402 | |
214 | N | A | -4.8076 | |
215 | E | A | -4.5801 | |
216 | G | A | -2.5975 | |
217 | G | A | -1.4569 | |
218 | S | A | 0.0000 | |
219 | I | A | 0.8291 | |
220 | L | A | 0.4492 | |
221 | S | A | -0.4212 | |
222 | G | A | 0.0656 | |
223 | F | A | 0.8168 | |
224 | A | A | 0.1743 | |
225 | P | A | -1.2714 | |
226 | E | A | -1.8577 | |
227 | F | A | 0.8385 | |
228 | L | A | 0.0000 | |
229 | E | A | -1.1032 | |
230 | H | A | -0.5007 | |
231 | A | A | 0.7790 | |
232 | F | A | 1.8619 | |
233 | V | A | 1.7895 | |
234 | V | A | -0.0762 | |
235 | D | A | -2.5377 | |
236 | R | A | -3.6090 | |
237 | Q | A | -2.7135 | |
238 | I | A | -1.1701 | |
239 | V | A | 0.0000 | |
240 | R | A | -3.1914 | |
241 | K | A | -2.8586 | |
242 | L | A | -0.9956 | |
243 | Q | A | 0.0000 | |
244 | G | A | 0.0000 | |
245 | E | A | -3.5070 | |
246 | N | A | -3.5115 | |
247 | E | A | -3.7323 | |
248 | E | A | -4.2783 | |
249 | E | A | -4.8481 | |
250 | E | A | -4.3565 | |
251 | K | A | -3.2789 | |
252 | G | A | 0.0000 | |
253 | A | A | 0.0000 | |
254 | I | A | 0.0000 | |
255 | V | A | -0.6698 | |
256 | T | A | -1.1041 | |
257 | V | A | -1.1364 | |
258 | K | A | -1.8173 | |
259 | G | A | -1.2898 | |
260 | G | A | -1.2917 | |
261 | L | A | -0.1204 | |
262 | S | A | 0.3268 | |
263 | V | A | 0.2636 | |
264 | I | A | -0.3537 | |
265 | S | A | -0.1498 | |
266 | P | A | -0.5023 | |
267 | P | A | -1.2157 | |
268 | T | A | -1.9757 | |
269 | E | A | -4.0040 | |
270 | E | A | -4.0540 | |
271 | Q | A | -3.7674 | |
272 | Q | A | -4.0917 | |
273 | Q | A | -3.9776 | |
274 | R | A | -4.4975 | |
275 | P | A | -3.6824 | |
276 | E | A | -4.3144 | |
277 | E | A | -4.5835 | |
278 | E | A | -5.1816 | |
279 | E | A | -4.6985 | |
280 | K | A | -3.9240 | |
281 | P | A | -2.6976 | |
282 | D | A | -3.2215 | |
283 | C | A | -2.5164 | |
284 | D | A | -3.9439 | |
285 | E | A | -4.2113 | |
286 | K | A | -4.3662 | |
287 | D | A | -4.6019 | |
288 | K | A | -4.0269 | |
289 | H | A | -2.7005 | |
290 | C | A | -2.1215 | |
291 | Q | A | -2.2901 | |
292 | S | A | -1.9106 | |
293 | Q | A | -2.4130 | |
294 | S | A | -2.2809 | |
295 | R | A | -2.9665 | |
296 | N | A | -2.8166 | |
297 | G | A | -1.3323 | |
298 | I | A | 0.3897 | |
299 | D | A | -1.2852 | |
300 | E | A | -2.2364 | |
301 | T | A | -0.6073 | |
302 | I | A | 0.5394 | |
303 | C | A | -0.1985 | |
304 | T | A | -0.6215 | |
305 | M | A | -0.5257 | |
306 | R | A | -0.8311 | |
307 | L | A | 0.0000 | |
308 | R | A | -0.8719 | |
309 | H | A | -1.0610 | |
310 | N | A | -1.4123 | |
311 | I | A | 0.0000 | |
312 | G | A | 0.0000 | |
313 | Q | A | -1.6284 | |
314 | T | A | -1.0819 | |
315 | S | A | -0.5764 | |
316 | S | A | -0.5935 | |
317 | P | A | -0.6364 | |
318 | D | A | -1.2740 | |
319 | I | A | 0.4096 | |
320 | F | A | 1.5068 | |
321 | N | A | 0.0000 | |
322 | P | A | -0.1522 | |
323 | Q | A | -0.8143 | |
324 | A | A | 0.0000 | |
325 | G | A | 0.0000 | |
326 | S | A | 0.1365 | |
327 | I | A | 0.0000 | |
328 | T | A | 0.0000 | |
329 | T | A | -0.7661 | |
330 | A | A | 0.0000 | |
331 | T | A | -0.5835 | |
332 | S | A | 0.0000 | |
333 | L | A | 0.6576 | |
334 | D | A | -0.3543 | |
335 | F | A | 0.0000 | |
336 | P | A | -0.2114 | |
337 | A | A | 0.0000 | |
338 | L | A | 0.0000 | |
339 | S | A | -0.1617 | |
340 | W | A | 0.2491 | |
341 | L | A | 0.0000 | |
342 | K | A | -0.5629 | |
343 | L | A | 0.0000 | |
344 | S | A | 0.0000 | |
345 | A | A | 0.0000 | |
346 | Q | A | 0.0000 | |
347 | F | A | 0.0000 | |
348 | G | A | 0.0000 | |
349 | S | A | -0.4489 | |
350 | L | A | 0.0000 | |
351 | R | A | -2.4894 | |
352 | K | A | -3.0637 | |
353 | N | A | -2.3478 | |
354 | A | A | 0.0000 | |
355 | M | A | -0.5520 | |
356 | F | A | 0.0000 | |
357 | V | A | 0.0000 | |
358 | P | A | 0.1389 | |
359 | H | A | 0.0000 | |
360 | Y | A | 0.0602 | |
361 | N | A | 0.0000 | |
362 | L | A | 0.0903 | |
363 | N | A | -0.8829 | |
364 | A | A | 0.0000 | |
365 | N | A | -0.6383 | |
366 | S | A | 0.0000 | |
367 | I | A | 0.0000 | |
368 | I | A | 0.1704 | |
369 | Y | A | 0.0000 | |
370 | A | A | 0.0000 | |
371 | L | A | 0.0000 | |
372 | N | A | -2.1046 | |
373 | G | A | -2.3112 | |
374 | R | A | -3.2654 | |
375 | A | A | 0.0000 | |
376 | L | A | -1.3699 | |
377 | V | A | 0.0000 | |
378 | Q | A | -1.9348 | |
379 | V | A | 0.0000 | |
380 | V | A | -1.5959 | |
381 | N | A | -1.5486 | |
382 | C | A | -0.6399 | |
383 | N | A | -1.7073 | |
384 | G | A | -1.5350 | |
385 | E | A | -2.4724 | |
386 | R | A | -3.3440 | |
387 | V | A | 0.0000 | |
388 | F | A | 0.0000 | |
389 | D | A | -3.0339 | |
390 | G | A | -1.9585 | |
391 | E | A | -2.6844 | |
392 | L | A | 0.0000 | |
393 | Q | A | -3.2276 | |
394 | E | A | -3.1902 | |
395 | G | A | -1.9445 | |
396 | Q | A | -2.0628 | |
397 | V | A | 0.0000 | |
398 | L | A | 0.0000 | |
399 | I | A | 0.0000 | |
400 | V | A | 0.0000 | |
401 | P | A | 0.0000 | |
402 | Q | A | -1.2917 | |
403 | N | A | -1.1416 | |
404 | F | A | -0.6201 | |
405 | A | A | -0.2791 | |
406 | V | A | 0.0000 | |
407 | A | A | -0.3727 | |
408 | A | A | -0.8451 | |
409 | R | A | -1.7527 | |
410 | S | A | 0.0000 | |
411 | Q | A | -2.1192 | |
412 | S | A | -2.4292 | |
413 | D | A | -3.0447 | |
414 | N | A | -2.2733 | |
415 | F | A | 0.0000 | |
416 | E | A | 0.0000 | |
417 | Y | A | 0.0000 | |
418 | V | A | 0.0000 | |
419 | S | A | 0.0000 | |
420 | F | A | 0.0000 | |
421 | K | A | 0.0000 | |
422 | T | A | 0.0000 | |
423 | N | A | -1.2129 | |
424 | D | A | -1.2033 | |
425 | R | A | -1.9742 | |
426 | P | A | -1.0707 | |
427 | S | A | -0.2970 | |
428 | I | A | 0.4613 | |
429 | G | A | 0.4456 | |
430 | N | A | 0.0000 | |
431 | L | A | 0.7050 | |
432 | A | A | 0.0616 | |
433 | G | A | 0.0000 | |
434 | A | A | -0.8554 | |
435 | N | A | -0.9285 | |
436 | S | A | 0.0000 | |
437 | L | A | 1.1818 | |
438 | L | A | 0.8092 | |
439 | N | A | -0.3886 | |
440 | A | A | 0.2130 | |
441 | L | A | 0.3594 | |
442 | P | A | -0.4542 | |
443 | E | A | -1.9247 | |
444 | E | A | -2.6024 | |
445 | V | A | -0.4816 | |
446 | I | A | 0.0000 | |
447 | Q | A | -2.6135 | |
448 | Q | A | -2.0603 | |
449 | T | A | -0.5203 | |
450 | F | A | -0.1522 | |
451 | N | A | -1.8258 | |
452 | L | A | -2.1602 | |
453 | R | A | -3.9654 | |
454 | R | A | -4.5314 | |
455 | Q | A | -3.4698 | |
456 | Q | A | -3.0246 | |
457 | A | A | 0.0000 | |
458 | R | A | -3.6318 | |
459 | Q | A | -3.1032 | |
460 | V | A | -0.9741 | |
461 | K | A | -1.7361 | |
462 | N | A | -2.5822 | |
463 | N | A | -2.4360 | |
464 | N | A | -1.3466 | |
465 | P | A | -1.0900 | |
466 | F | A | -0.2094 | |
467 | S | A | 0.1766 | |
468 | F | A | 0.6610 | |
469 | L | A | 0.0000 | |
470 | V | A | 0.0000 | |
471 | P | A | 0.0000 | |
472 | P | A | -2.3610 | |
473 | K | A | -3.3271 | |
474 | E | A | -3.4515 | |
475 | S | A | 0.0000 | |
476 | Q | A | -1.8767 | |
477 | R | A | -2.6193 | |
478 | R | A | -1.9185 | |
479 | V | A | 0.9393 | |
480 | V | A | 1.4892 | |
481 | A | A | 0.3935 |
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 | -0.6878 | 8.5126 | View | CSV | PDB |
4.5 | -0.7673 | 8.5126 | View | CSV | PDB |
5.0 | -0.868 | 8.5126 | View | CSV | PDB |
5.5 | -0.9726 | 8.5126 | View | CSV | PDB |
6.0 | -1.0628 | 8.5126 | View | CSV | PDB |
6.5 | -1.1245 | 8.5126 | View | CSV | PDB |
7.0 | -1.1537 | 8.5126 | View | CSV | PDB |
7.5 | -1.1583 | 8.5126 | View | CSV | PDB |
8.0 | -1.1482 | 8.5126 | View | CSV | PDB |
8.5 | -1.1281 | 8.5126 | View | CSV | PDB |
9.0 | -1.0989 | 8.5126 | View | CSV | PDB |