Project name: P2O-wt

Status: done

Started: 2025-02-26 02:46:24
Settings
Chain sequence(s) A: KYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTAWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPF
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
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]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:06:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:24)
Show buried residues

Minimal score value
-4.0369
Maximal score value
2.85
Average score
-0.6337
Total score value
-363.1161

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan3D score mutation
residue index residue name chain Aggrescan3D score
mutation
46 K A -2.5318
47 Y A -1.6134
48 D A -1.5716
49 V A 0.0000
50 V A 0.0000
51 I A 0.0000
52 V A 0.0000
53 G A 0.0000
54 S A 0.0000
55 G A -0.0942
56 P A -0.0242
57 I A 0.0000
58 G A 0.0000
59 C A 0.0000
60 T A 0.0000
61 Y A 0.0000
62 A A 0.0000
63 R A -1.2349
64 E A -1.0621
65 L A 0.0000
66 V A 0.0000
67 G A -1.2134
68 A A -0.8568
69 G A -0.8922
70 Y A 0.0000
71 K A -1.1238
72 V A 0.0000
73 A A 0.0000
74 M A 0.0000
75 F A 0.0000
76 D A 0.0000
77 I A 0.0349
78 G A 0.0000
79 E A -1.4955
80 I A -0.3078
81 D A -1.3913
82 S A -0.8886
83 G A -0.3209
84 L A 0.5394
85 K A -1.1312
86 I A -0.6987
87 G A 0.0000
88 A A -0.7245
89 H A 0.0000
90 K A -0.6388
91 K A 0.0000
92 N A -0.5866
93 T A -0.4109
94 V A 0.4006
95 E A -1.6684
96 Y A -1.2521
97 Q A -1.3581
98 K A -2.5038
99 N A -2.1339
100 I A -1.2168
101 D A -2.2573
102 K A -2.7563
103 F A 0.0000
104 V A -1.1940
105 N A -2.2079
106 V A -1.0063
107 I A 0.0000
108 Q A -1.5213
109 G A -1.1348
110 Q A 0.0000
111 L A -0.0121
112 M A 0.2065
113 S A 0.3968
114 V A 0.0000
115 S A 0.0000
116 V A 0.6451
117 P A 0.3367
118 V A 0.4461
119 N A 0.0807
120 T A 1.2286
121 L A 2.4468
122 V A 2.8500
123 V A 2.1087
124 D A -0.2208
125 T A -0.0571
126 L A 0.0759
127 S A -0.2797
128 P A -0.4725
129 T A -0.1200
130 S A 0.0756
131 W A 0.4716
132 Q A -0.4887
133 A A -0.0692
134 S A -0.0549
135 T A 0.6394
136 F A 1.9005
137 F A 1.7493
138 V A 1.5075
139 R A -0.0950
140 N A -1.2170
141 G A -0.6807
142 S A 0.0000
143 N A 0.0000
144 P A 0.2289
145 E A -0.7025
146 Q A 0.0000
147 D A -0.6972
148 P A -0.1927
149 L A 0.3326
150 R A -1.2524
151 N A 0.0000
152 L A 0.0000
153 S A -0.3347
154 G A -0.3126
155 Q A 0.0000
156 A A 0.2260
157 V A 0.3614
158 T A 0.0117
159 R A -0.2354
160 V A 0.0000
161 V A 0.0000
162 G A 0.0000
163 G A -0.2933
164 M A 0.3184
165 S A 0.0000
166 T A 0.0000
167 A A 0.0000
168 W A 0.1838
169 T A 0.0119
170 C A 0.0000
171 A A 0.0000
172 T A 0.0000
173 P A 0.0000
174 R A -1.2632
175 F A 0.0000
176 D A -2.3035
177 R A -3.0141
178 E A -2.9447
179 Q A 0.0000
180 R A -1.4021
181 P A 0.0000
182 L A -0.3466
183 L A 0.0000
184 V A -1.1050
185 K A -2.4306
186 D A -3.2986
187 D A -3.1849
188 A A -2.5323
189 D A -2.6033
190 A A -2.0920
191 D A 0.0000
192 D A -2.3246
193 A A -1.7017
194 E A -1.5294
195 W A 0.0000
196 D A -2.7411
197 R A -2.5057
198 L A 0.0000
199 Y A 0.0000
200 T A -1.7424
201 K A -1.9843
202 A A 0.0000
203 E A -1.2031
204 S A -1.1316
205 Y A 0.0000
206 F A 0.0000
207 Q A -1.4255
208 T A -1.0013
209 G A -1.0812
210 T A -1.3572
211 D A -2.7491
212 Q A -2.0958
213 F A 0.0000
214 K A -2.9206
215 E A -2.1999
216 S A 0.0000
217 I A 0.0000
218 R A 0.0000
219 H A 0.0000
220 N A -1.1605
221 L A 0.0000
222 V A 0.0000
223 L A -1.1264
224 N A -2.1417
225 K A -2.1654
226 L A 0.0000
227 T A -3.1697
228 E A -4.0369
229 E A -3.5744
230 Y A 0.0000
231 K A -3.8382
232 G A -2.9035
233 Q A -2.8488
234 R A -2.6729
235 D A -2.8452
236 F A 0.0000
237 Q A -1.1984
238 Q A 0.0000
239 I A 0.0000
240 P A -0.6953
241 L A 0.0000
242 A A 0.0000
243 A A 0.0000
244 T A -1.6760
245 R A -2.0274
246 R A -2.4819
247 S A -1.3782
248 P A -1.2432
249 T A -1.0698
250 F A 0.0000
251 V A 0.0000
252 E A -2.0455
253 W A 0.0000
254 S A 0.0000
255 S A 0.0000
256 A A 0.0000
257 N A 0.0000
258 T A -0.8484
259 V A 0.0000
260 F A 0.0000
261 D A -1.6913
262 L A 0.0000
263 Q A -1.8015
264 N A -1.8159
265 R A -2.0806
266 P A -2.0073
267 N A -1.9223
268 T A -1.5058
269 D A -2.3344
270 A A -2.1705
271 P A -2.0380
272 E A -2.2861
273 E A -1.9088
274 R A -1.3071
275 F A 0.0000
276 N A -1.0265
277 L A 0.0000
278 F A 0.1399
279 P A 0.0920
280 A A 0.0000
281 V A 0.0000
282 A A 0.0000
283 C A -0.4302
284 E A 0.0000
285 R A -1.2717
286 V A 0.0000
287 V A -0.7911
288 R A -0.8227
289 N A -0.3840
290 A A 0.4793
291 L A 1.0906
292 N A -0.0444
293 S A -0.8011
294 E A -1.8102
295 I A 0.0000
296 E A -2.1271
297 S A -1.8896
298 L A 0.0000
299 H A -1.2653
300 I A 0.0000
301 H A -1.0159
302 D A -0.3106
303 L A 0.6166
304 I A 1.6243
305 S A -0.1089
306 G A -0.7716
307 D A -1.8457
308 R A -2.0701
309 F A -0.6658
310 E A -2.0196
311 I A -1.4158
312 K A -2.6460
313 A A 0.0000
314 D A -2.7978
315 V A 0.0000
316 Y A 0.0000
317 V A 0.0000
318 L A 0.0000
319 T A 0.0000
320 A A -0.1203
321 G A -0.2070
322 A A -0.0764
323 V A 0.0000
324 H A -0.1587
325 N A 0.0000
326 T A 0.0000
327 Q A 0.0000
328 L A 0.0000
329 L A 0.0000
330 V A 0.0000
331 N A -0.5627
332 S A 0.0000
333 G A -0.5863
334 F A 0.0000
335 G A -0.5869
336 Q A -1.2463
337 L A -0.7571
338 G A -1.8210
339 R A -2.4625
340 P A -1.9640
341 N A -2.0005
342 P A -1.4154
343 A A -1.0952
344 N A -2.0465
345 P A -1.7149
346 P A -1.5999
347 E A -2.1130
348 L A -0.9646
349 L A 0.0000
350 P A -1.1515
351 S A -1.0771
352 L A 0.0000
353 G A 0.0000
354 S A 0.0000
355 Y A -1.2938
356 I A 0.0000
357 T A 0.0000
358 E A 0.0000
359 Q A 0.0000
360 S A 0.0000
361 L A 0.0000
362 V A 0.0000
363 F A 0.0000
364 C A 0.0000
365 Q A 0.1508
366 T A 0.0000
367 V A 0.3969
368 M A 0.0000
369 S A -0.8842
370 T A -1.3388
371 E A -2.4153
372 L A 0.0000
373 I A -1.3055
374 D A -2.5005
375 S A -1.8207
376 V A 0.0000
377 K A -1.2174
378 S A -1.2731
379 D A -1.1158
380 M A -0.3391
381 T A -0.1659
382 I A -0.2652
383 R A -1.7089
384 G A -1.4496
385 T A -1.1131
386 P A -1.5541
387 G A -1.7221
388 E A -1.3795
389 L A 0.4865
390 T A -0.4540
391 Y A 0.0000
392 S A -0.5644
393 V A 0.0000
394 T A -0.2735
395 Y A -0.5180
396 T A -0.6015
397 P A -1.1420
398 G A -1.1309
399 A A -0.9773
400 S A -0.9118
401 T A -0.8167
402 N A -1.6918
403 K A -2.3183
404 H A -1.7021
405 P A -1.5705
406 D A -2.3496
407 W A -1.0202
408 W A 0.0000
409 N A 0.0000
410 E A -1.6768
411 K A -1.4109
412 V A 0.0000
413 K A -1.0564
414 N A -1.3532
415 H A 0.0000
416 M A -1.0578
417 M A -0.9863
418 Q A -1.7659
419 H A -1.6642
420 Q A -2.1809
421 E A -2.5228
422 D A -1.4092
423 P A -0.8883
424 L A -0.4612
425 P A 0.0000
426 I A 0.0000
427 P A -0.0843
428 F A 0.6272
429 E A -1.3562
430 D A 0.0000
431 P A -0.9888
432 E A -0.7955
433 P A 0.0000
434 Q A 0.0000
435 V A 0.0000
436 T A 0.0000
437 T A 0.0000
438 L A -0.4541
439 F A 0.0000
440 Q A -1.6797
441 P A -1.1327
442 S A -0.7543
443 H A 0.0000
444 P A 0.0000
445 W A 0.0000
446 H A 0.0000
447 T A 0.0000
448 Q A 0.0000
449 I A 0.0000
450 H A 0.0000
451 R A -0.5937
452 D A -0.4223
453 A A -0.5209
454 F A -0.3601
455 S A -0.4156
456 Y A 0.3335
457 G A -0.1081
458 A A 0.0890
459 V A -0.0491
460 Q A -0.6547
461 Q A -1.2221
462 S A -0.6956
463 I A -0.2577
464 D A -0.7803
465 S A -0.4165
466 R A 0.0000
467 L A 0.1393
468 I A 0.0000
469 V A 0.0000
470 D A 0.0000
471 W A 0.0000
472 R A 0.0000
473 F A 0.0000
474 F A 0.0000
475 G A 0.0000
476 R A 0.0000
477 T A 0.0000
478 E A -0.7306
479 P A -0.8972
480 K A -2.0475
481 E A -2.8163
482 E A -3.1190
483 N A 0.0000
484 K A -1.5785
485 L A 0.0000
486 W A 0.0000
487 F A 0.0000
488 S A 0.0000
489 D A -2.7237
490 K A -2.3540
491 I A -1.2227
492 T A -1.1262
493 D A -0.5976
494 A A -0.3832
495 Y A -0.2334
496 N A -1.1328
497 M A 0.0000
498 P A -0.9752
499 Q A 0.0000
500 P A 0.0000
501 T A 0.0000
502 F A 0.0000
503 D A -1.7203
504 F A 0.0000
505 R A -2.0590
506 F A -0.7822
507 P A 0.0000
508 A A -0.9461
509 G A -1.4780
510 R A -2.0210
511 T A 0.0000
512 S A -2.1037
513 K A -3.1192
514 E A -2.2867
515 A A 0.0000
516 E A -2.6320
517 D A -2.1142
518 M A 0.0000
519 M A -0.4453
520 T A -0.3071
521 D A 0.0286
522 M A 0.0000
523 C A 0.9548
524 V A 1.6536
525 M A 0.0000
526 S A 0.0000
527 A A 0.5091
528 K A -0.3226
529 I A 0.0000
530 G A 0.0000
531 G A 0.0781
532 F A 0.7677
533 L A 0.0000
534 P A -0.0681
535 G A -0.2385
536 S A 0.0000
537 L A 0.7877
538 P A 0.4895
539 Q A 0.2211
540 F A 0.5768
541 M A -0.1595
542 E A -1.5092
543 P A -0.9438
544 G A 0.0000
545 L A -0.1626
546 V A 0.1128
547 L A 0.4547
548 H A 0.1223
549 L A 0.0000
550 G A 0.0000
551 G A 0.0000
552 T A 0.0000
553 H A 0.0000
554 R A 0.0000
555 M A 0.0000
556 G A -0.8796
557 F A -0.6331
558 D A -2.4076
559 E A -3.1096
560 K A -3.7564
561 E A -3.6852
562 D A -3.0195
563 N A -2.7794
564 C A 0.0000
565 C A 0.0000
566 V A 0.0000
567 N A -0.5492
568 T A -0.0239
569 D A -0.4755
570 S A 0.0000
571 R A -0.7068
572 V A 0.0000
573 F A -0.5893
574 G A -0.8376
575 F A 0.0000
576 K A -1.9983
577 N A 0.0000
578 L A 0.0000
579 F A 0.0000
580 L A 0.0000
581 G A 0.0000
582 G A 0.0000
583 C A 0.0078
584 G A 0.0000
585 N A 0.0000
586 I A 0.0000
587 P A -0.1753
588 T A -0.2879
589 A A -0.4175
590 Y A 0.0000
591 G A 0.0000
592 A A 0.0000
593 N A -0.1927
594 P A 0.0000
595 T A -0.1245
596 L A 0.0000
597 T A 0.0000
598 A A 0.0000
599 M A 0.0000
600 S A 0.0000
601 L A 0.0000
602 A A 0.0000
603 I A 0.0000
604 K A -0.5741
605 S A 0.0000
606 C A 0.0000
607 E A -1.4163
608 Y A -1.2208
609 I A 0.0000
610 K A -2.2974
611 Q A -2.3118
612 N A -2.0070
613 F A 0.0000
614 T A -1.0760
615 P A -0.5306
616 S A -0.1275
617 P A 0.5289
618 F A 1.2628
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Laboratory of Theory of Biopolymers 2018