Chain sequence(s) |
A: MGKPFTLSLSSLCLLLLSSACFAISSSKLNECQLNNLNALEPDHRVESEGGLIQTWNSQHPELKCAGVTVSKLTLNRNGLHLPSYSPYPRMIIIAQGKGALGVAIPGCPETFEEPQEQSNRRGSRSQKQQLQDSHQKIRHFNEGDVLVIPPGVPYWTYNTGDEPVVAISLLDTSNFNNQLDQTPRVFYLAGNPDIEYPETMQQQQQQKSHGGRKQGQHQQEEEEEGGSVLSGFSKHFLAQSFNTNEDIAEKLQSPDDERKQIVTVEGGLSVISPKWQEQQDEDEDEDEDDEDEQIPSHPPRRPSHGKREQDEDEDEDEDKPRPSRPSQGKREQDQDQDEDEDEDEDQPRKSREWRSKKTQPRRPRQEEPRERGCETRNGVEENICTLKLHENIARPSRADFYNPKAGRISTLNSLTLPALRQFQLSAQYVVLYKNGIYSPHWNLNANSVIYVTRGQGKVRVVNCQGNAVFDGELRRGQLLVVPQNFVVAEQAGEQGFEYIVFKTHHNAVTSYLKDVFRAIPSEVLAHSYNLRQSQVSELKYEGNWGPLVNPESQQGSPRVKVA
input PDB |
Selected Chain(s) | A |
Distance of aggregation | 10 Å |
FoldX usage | Yes |
pH calculations | Yes |
alphaCutter usage |
A: MGKPFTLSLSSLCLLLLSSACFAISSSKL NECQLNNLNALEPDHRVESEGGLIQTWNSQHPELKCAGVTVSKLTLNRNGLHLPSYSPYPRMIIIAQGKGALGVAIPGCPETFEEPQEQSNRRGSRSQKQQLQDSHQKIRHFNEGDVLVIPPGVPYWTYNTGDEPVVAISLLDTSNFNNQLDQTPRVFYLAGNPDIEYPETMQQQQQQKSHGGRKQGQHQQEEE EEGGSVLSGFSKHFLAQSFNTNEDIAEKLQSPDDERKQIVTVEGGLSVISPKWQEQQDEDEDEDEDDEDEQIPSHPPRRPSHGKREQDEDEDEDEDKPRPSRPSQGKREQDQDQDEDEDEDEDQPRKSREWRSKKTQPRRPRQEEPRERGCETR NGVEENICTLKLHENIARPSRADFYNPKAGRISTLNSLTLPALRQFQLSAQYVVLYKNGIYSPHWNLNANSVIYVTRGQGKVRVVNCQGNAVFDGELRRGQLLVVPQNFVVAEQAGEQGFEYIVFKTHHNAVTSYLKDVFRAIPSEVLAHSYNLRQSQVSELKYEGNWGPLVNPESQQGSPRVKVA(Red indicates removed residues) |
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: Running AlphaCutter (00:00:01) [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 (00:09:40) [INFO] agg3D: Running pKa-ANI on /STORAGE/DATA/lcbio/aggreskan/e7e676185dcd3bb/tmp/folded.pdb (00:09:40) [INFO] Main: Simulation completed successfully. (00:16:57) |
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 |
---|---|---|---|---|
30 | N | A | -2.4633 | |
31 | E | A | -3.0359 | |
32 | C | A | -2.1561 | |
33 | Q | A | -2.4834 | |
34 | L | A | 0.0000 | |
35 | N | A | -2.4391 | |
36 | N | A | -2.6082 | |
37 | L | A | 0.0000 | |
38 | N | A | -1.9202 | |
39 | A | A | -1.3390 | |
40 | L | A | 0.0000 | |
41 | E | A | -2.3473 | |
42 | P | A | -1.9365 | |
43 | D | A | -2.0298 | |
44 | H | A | -1.9248 | |
45 | R | A | -2.6491 | |
46 | V | A | 0.0000 | |
47 | E | A | -2.7293 | |
48 | S | A | -2.5243 | |
49 | E | A | -2.4157 | |
50 | G | A | 0.0000 | |
51 | G | A | -1.5354 | |
52 | L | A | -1.2126 | |
53 | I | A | 0.0000 | |
54 | Q | A | 0.0000 | |
55 | T | A | 0.0000 | |
56 | W | A | 0.0000 | |
57 | N | A | -1.3965 | |
58 | S | A | -1.4134 | |
59 | Q | A | -1.8350 | |
60 | H | A | -1.5136 | |
61 | P | A | -1.9060 | |
62 | E | A | 0.0000 | |
63 | L | A | 0.0000 | |
64 | K | A | -2.5983 | |
65 | C | A | 0.0000 | |
66 | A | A | 0.0000 | |
67 | G | A | -1.1495 | |
68 | V | A | 0.0000 | |
69 | T | A | 0.0000 | |
70 | V | A | 0.0000 | |
71 | S | A | 0.0000 | |
72 | K | A | -0.3428 | |
73 | L | A | 0.1537 | |
74 | T | A | -0.5742 | |
75 | L | A | 0.0000 | |
76 | N | A | -2.7363 | |
77 | R | A | -3.3463 | |
78 | N | A | -2.1101 | |
79 | G | A | 0.0000 | |
80 | L | A | -0.2859 | |
81 | H | A | 0.0000 | |
82 | L | A | 0.0000 | |
83 | P | A | 0.3186 | |
84 | S | A | 0.0000 | |
85 | Y | A | 0.5007 | |
86 | S | A | 0.0000 | |
87 | P | A | -0.3190 | |
88 | Y | A | 0.0000 | |
89 | P | A | 0.0000 | |
90 | R | A | 0.0000 | |
91 | M | A | 0.0000 | |
92 | I | A | 0.0000 | |
93 | I | A | 0.0000 | |
94 | I | A | 0.0000 | |
95 | A | A | -1.2509 | |
96 | Q | A | -1.5854 | |
97 | G | A | 0.0000 | |
98 | K | A | -2.7481 | |
99 | G | A | 0.0000 | |
100 | A | A | 0.0000 | |
101 | L | A | 0.0000 | |
102 | G | A | 0.0000 | |
103 | V | A | 0.0000 | |
104 | A | A | -0.3125 | |
105 | I | A | 0.0241 | |
106 | P | A | -0.3531 | |
107 | G | A | -0.6988 | |
108 | C | A | 0.0000 | |
109 | P | A | -1.3495 | |
110 | E | A | -2.9610 | |
111 | T | A | -2.2293 | |
112 | F | A | -2.0288 | |
113 | E | A | -3.4206 | |
114 | E | A | -3.3069 | |
115 | P | A | -3.1349 | |
116 | Q | A | -3.5581 | |
117 | E | A | -3.5426 | |
118 | Q | A | -3.3864 | |
119 | S | A | -2.7380 | |
120 | N | A | -3.4457 | |
121 | R | A | -3.7453 | |
122 | R | A | -3.6244 | |
123 | G | A | -2.6908 | |
124 | S | A | -2.3352 | |
125 | R | A | -2.9024 | |
126 | S | A | -2.3773 | |
127 | Q | A | -3.2234 | |
128 | K | A | -3.3904 | |
129 | Q | A | -3.5817 | |
130 | Q | A | -3.4558 | |
131 | L | A | -3.0683 | |
132 | Q | A | -3.4110 | |
133 | D | A | -3.3090 | |
134 | S | A | -2.7215 | |
135 | H | A | -2.0812 | |
136 | Q | A | -1.8584 | |
137 | K | A | -1.8224 | |
138 | I | A | 0.0000 | |
139 | R | A | 0.0000 | |
140 | H | A | -1.0913 | |
141 | F | A | 0.0000 | |
142 | N | A | -2.7795 | |
143 | E | A | -2.8940 | |
144 | G | A | 0.0000 | |
145 | D | A | -1.7269 | |
146 | V | A | 0.0000 | |
147 | L | A | 0.0000 | |
148 | V | A | 0.0000 | |
149 | I | A | 0.0000 | |
150 | P | A | -0.1843 | |
151 | P | A | -0.3072 | |
152 | G | A | -0.1219 | |
153 | V | A | 0.1034 | |
154 | P | A | 0.2705 | |
155 | Y | A | 0.0000 | |
156 | W | A | 0.2681 | |
157 | T | A | 0.0000 | |
158 | Y | A | 0.0000 | |
159 | N | A | 0.0000 | |
160 | T | A | -1.5641 | |
161 | G | A | -2.3800 | |
162 | D | A | -3.2552 | |
163 | E | A | -2.6973 | |
164 | P | A | -2.1671 | |
165 | V | A | 0.0000 | |
166 | V | A | -0.5498 | |
167 | A | A | 0.0000 | |
168 | I | A | 0.0000 | |
169 | S | A | 0.0000 | |
170 | L | A | 0.0000 | |
171 | L | A | 0.0000 | |
172 | D | A | 0.0000 | |
173 | T | A | 0.0000 | |
174 | S | A | -0.5525 | |
175 | N | A | 0.0000 | |
176 | F | A | 1.3455 | |
177 | N | A | 0.2529 | |
178 | N | A | -0.2802 | |
179 | Q | A | -0.6329 | |
180 | L | A | 0.0769 | |
181 | D | A | -1.3049 | |
182 | Q | A | -2.0401 | |
183 | T | A | -1.2123 | |
184 | P | A | 0.0000 | |
185 | R | A | -0.1428 | |
186 | V | A | 0.5836 | |
187 | F | A | 0.8174 | |
188 | Y | A | 0.0000 | |
189 | L | A | 0.6663 | |
190 | A | A | -0.0390 | |
191 | G | A | 0.0000 | |
192 | N | A | -2.2993 | |
193 | P | A | 0.0000 | |
194 | D | A | -2.0576 | |
195 | I | A | -0.5977 | |
196 | E | A | 0.0000 | |
197 | Y | A | 0.0000 | |
198 | P | A | -0.3523 | |
199 | E | A | 0.0000 | |
200 | T | A | -0.8435 | |
201 | M | A | -1.4680 | |
202 | Q | A | -2.5654 | |
203 | Q | A | -2.6914 | |
204 | Q | A | -3.0752 | |
205 | Q | A | -3.8109 | |
206 | Q | A | -3.9047 | |
207 | Q | A | -3.9948 | |
208 | K | A | -4.0353 | |
209 | S | A | -2.9169 | |
210 | H | A | -2.5940 | |
211 | G | A | -2.1440 | |
224 | E | A | -2.6615 | |
225 | E | A | -2.8727 | |
226 | G | A | -1.7120 | |
227 | G | A | -1.2125 | |
228 | S | A | 0.0000 | |
229 | V | A | 0.7880 | |
230 | L | A | 0.3567 | |
231 | S | A | -0.3475 | |
232 | G | A | 0.0326 | |
233 | F | A | 1.0244 | |
234 | S | A | 0.0312 | |
235 | K | A | -1.4637 | |
236 | H | A | -1.2861 | |
237 | F | A | 0.9476 | |
238 | L | A | 0.0000 | |
239 | A | A | 0.0000 | |
240 | Q | A | -1.3147 | |
241 | S | A | -0.1575 | |
242 | F | A | 0.5429 | |
243 | N | A | -1.2141 | |
244 | T | A | -1.3359 | |
245 | N | A | -2.2945 | |
246 | E | A | -2.7998 | |
247 | D | A | -2.8240 | |
248 | I | A | -1.0196 | |
249 | A | A | 0.0000 | |
250 | E | A | -2.7402 | |
251 | K | A | -2.4753 | |
252 | L | A | -0.6573 | |
253 | Q | A | -0.9695 | |
254 | S | A | -1.8818 | |
255 | P | A | -2.1208 | |
256 | D | A | -3.0692 | |
257 | D | A | -2.8396 | |
258 | E | A | -3.3809 | |
259 | R | A | -3.0884 | |
260 | K | A | -2.4526 | |
261 | Q | A | 0.0000 | |
262 | I | A | 0.0000 | |
263 | V | A | 0.0000 | |
264 | T | A | -1.4582 | |
265 | V | A | -1.1449 | |
266 | E | A | -1.9553 | |
267 | G | A | -1.3342 | |
268 | G | A | -0.9994 | |
269 | L | A | -0.0702 | |
270 | S | A | 0.1747 | |
271 | V | A | 0.0304 | |
272 | I | A | -0.9376 | |
273 | S | A | 0.0000 | |
274 | P | A | -1.8199 | |
275 | K | A | -2.9456 | |
276 | W | A | -2.5459 | |
277 | Q | A | -3.9399 | |
278 | E | A | -5.0512 | |
279 | Q | A | -4.9527 | |
280 | Q | A | -5.6633 | |
281 | D | A | -6.2601 | |
282 | E | A | -6.6086 | |
283 | D | A | -6.8474 | |
284 | E | A | -7.1761 | |
285 | D | A | -7.2128 | |
286 | E | A | -7.3566 | |
287 | D | A | -7.2461 | |
288 | E | A | -7.2380 | |
289 | D | A | -7.1231 | |
290 | D | A | -6.5739 | |
291 | E | A | -5.9216 | |
292 | D | A | -5.1418 | |
293 | E | A | -4.4638 | |
294 | Q | A | -2.9357 | |
295 | I | A | -0.2093 | |
378 | N | A | -1.9403 | |
379 | G | A | -1.0571 | |
380 | V | A | 0.0729 | |
381 | E | A | -1.7898 | |
382 | E | A | -2.3016 | |
383 | N | A | -1.1366 | |
384 | I | A | 1.2835 | |
385 | C | A | -0.2370 | |
386 | T | A | -0.6345 | |
387 | L | A | -0.0352 | |
388 | K | A | -0.9228 | |
389 | L | A | 0.0000 | |
390 | H | A | -0.8047 | |
391 | E | A | -0.8790 | |
392 | N | A | -1.5762 | |
393 | I | A | 0.0000 | |
394 | A | A | 0.0000 | |
395 | R | A | -2.6400 | |
396 | P | A | -1.5986 | |
397 | S | A | -1.5036 | |
398 | R | A | -2.0183 | |
399 | A | A | -1.1784 | |
400 | D | A | -1.3357 | |
401 | F | A | 0.5154 | |
402 | Y | A | 0.8008 | |
403 | N | A | 0.1413 | |
404 | P | A | -0.7480 | |
405 | K | A | -2.2498 | |
406 | A | A | 0.0000 | |
407 | G | A | 0.0000 | |
408 | R | A | 0.0000 | |
409 | I | A | 0.0000 | |
410 | S | A | 0.0000 | |
411 | T | A | -0.4244 | |
412 | L | A | 0.0000 | |
413 | N | A | -0.3529 | |
414 | S | A | 0.0000 | |
415 | L | A | 1.0314 | |
416 | T | A | 0.4589 | |
417 | L | A | 0.0000 | |
418 | P | A | -0.6349 | |
419 | A | A | 0.0000 | |
420 | L | A | 0.0000 | |
421 | R | A | -2.5276 | |
422 | Q | A | -1.9973 | |
423 | F | A | 0.0000 | |
424 | Q | A | -1.2438 | |
425 | L | A | 0.0000 | |
426 | S | A | 0.0000 | |
427 | A | A | 0.0000 | |
428 | Q | A | 0.0000 | |
429 | Y | A | 0.0000 | |
430 | V | A | 0.0000 | |
431 | V | A | 0.0000 | |
432 | L | A | 0.0000 | |
433 | Y | A | -1.7836 | |
434 | K | A | -3.5355 | |
435 | N | A | -3.4430 | |
436 | G | A | 0.0000 | |
437 | I | A | -0.8850 | |
438 | Y | A | 0.0000 | |
439 | S | A | 0.0000 | |
440 | P | A | 0.0569 | |
441 | H | A | 0.0000 | |
442 | W | A | 0.1782 | |
443 | N | A | 0.0000 | |
444 | L | A | 0.1174 | |
445 | N | A | -0.4440 | |
446 | A | A | 0.0000 | |
447 | N | A | -0.7654 | |
448 | S | A | 0.0000 | |
449 | V | A | 0.0000 | |
450 | I | A | 0.0000 | |
451 | Y | A | 0.0000 | |
452 | V | A | 0.0000 | |
453 | T | A | -1.9763 | |
454 | R | A | -3.1547 | |
455 | G | A | -2.9032 | |
456 | Q | A | -3.2272 | |
457 | G | A | 0.0000 | |
458 | K | A | -3.2941 | |
459 | V | A | 0.0000 | |
460 | R | A | -2.9396 | |
461 | V | A | 0.0000 | |
462 | V | A | -0.9938 | |
463 | N | A | -1.0695 | |
464 | C | A | -0.3903 | |
465 | Q | A | -1.5185 | |
466 | G | A | -1.1857 | |
467 | N | A | -2.0503 | |
468 | A | A | -1.7567 | |
469 | V | A | 0.0000 | |
470 | F | A | 0.0000 | |
471 | D | A | -3.2863 | |
472 | G | A | -2.2585 | |
473 | E | A | -2.3663 | |
474 | L | A | 0.0000 | |
475 | R | A | -3.5686 | |
476 | R | A | -3.5650 | |
477 | G | A | -2.3142 | |
478 | Q | A | -2.1249 | |
479 | L | A | 0.0000 | |
480 | L | A | 0.0000 | |
481 | V | A | 0.0000 | |
482 | V | A | 0.0000 | |
483 | P | A | 0.0000 | |
484 | Q | A | -1.3844 | |
485 | N | A | -1.2021 | |
486 | F | A | -0.2721 | |
487 | V | A | 0.1294 | |
488 | V | A | 0.0000 | |
489 | A | A | -1.0041 | |
490 | E | A | 0.0000 | |
491 | Q | A | -2.4010 | |
492 | A | A | 0.0000 | |
493 | G | A | -2.9922 | |
494 | E | A | -3.4356 | |
495 | Q | A | -3.0290 | |
496 | G | A | -2.5279 | |
497 | F | A | 0.0000 | |
498 | E | A | -1.4965 | |
499 | Y | A | 0.0000 | |
500 | I | A | 0.0000 | |
501 | V | A | 0.0000 | |
502 | F | A | 0.0000 | |
503 | K | A | 0.0000 | |
504 | T | A | -0.5900 | |
505 | H | A | -0.9501 | |
506 | H | A | -1.3607 | |
507 | N | A | -0.7041 | |
508 | A | A | 0.0743 | |
509 | V | A | 1.1120 | |
510 | T | A | 0.4457 | |
511 | S | A | 0.3807 | |
512 | Y | A | 0.2685 | |
513 | L | A | 0.4099 | |
514 | K | A | 0.1357 | |
515 | D | A | -0.1297 | |
516 | V | A | 0.3480 | |
517 | F | A | 0.6509 | |
518 | R | A | 0.3092 | |
519 | A | A | 0.1766 | |
520 | I | A | 0.4536 | |
521 | P | A | -0.1450 | |
522 | S | A | -1.1884 | |
523 | E | A | -2.0018 | |
524 | V | A | 0.0534 | |
525 | L | A | 0.0000 | |
526 | A | A | -1.7093 | |
527 | H | A | -1.5512 | |
528 | S | A | -0.3347 | |
529 | Y | A | 0.1060 | |
530 | N | A | -1.5394 | |
531 | L | A | -1.5359 | |
532 | R | A | -3.1350 | |
533 | Q | A | -3.0745 | |
534 | S | A | -1.9851 | |
535 | Q | A | -2.1825 | |
536 | V | A | 0.0000 | |
537 | S | A | -1.5649 | |
538 | E | A | -2.5169 | |
539 | L | A | -0.8682 | |
540 | K | A | 0.0000 | |
541 | Y | A | -0.1360 | |
542 | E | A | -2.0241 | |
543 | G | A | -1.3680 | |
544 | N | A | -0.2268 | |
545 | W | A | 0.6230 | |
546 | G | A | 0.5397 | |
547 | P | A | 0.0000 | |
548 | L | A | 0.0000 | |
549 | V | A | -0.5539 | |
550 | N | A | -1.8882 | |
551 | P | A | -2.0467 | |
552 | E | A | -3.1572 | |
553 | S | A | -2.6732 | |
554 | Q | A | -2.9238 | |
555 | Q | A | -2.6924 | |
556 | G | A | -2.1404 | |
557 | S | A | -1.4163 | |
558 | P | A | -1.2474 | |
559 | R | A | -1.4490 | |
560 | V | A | 0.4518 | |
561 | K | A | -0.4685 | |
562 | V | A | 1.2327 | |
563 | A | A | 0.6579 |
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 | -0.787 | 3.5789 | View | CSV | PDB |
4.5 | -0.8854 | 3.5789 | View | CSV | PDB |
5.0 | -1.0116 | 3.5789 | View | CSV | PDB |
5.5 | -1.1444 | 3.5789 | View | CSV | PDB |
6.0 | -1.2628 | 3.5789 | View | CSV | PDB |
6.5 | -1.3512 | 3.5789 | View | CSV | PDB |
7.0 | -1.405 | 3.5789 | View | CSV | PDB |
7.5 | -1.4326 | 3.5789 | View | CSV | PDB |
8.0 | -1.4447 | 3.5789 | View | CSV | PDB |
8.5 | -1.446 | 3.5789 | View | CSV | PDB |
9.0 | -1.4357 | 3.5789 | View | CSV | PDB |