Project name: m0j_hedrin_cx_AS

Status: done

Started: 2020-06-24 21:55:19
Settings
Chain sequence(s) A: STIEEQAKTFLDKFNHEAEDLFYQSSLASWNYNTNITEENVQNMNNAGDKWSAFLKEQSTLAQMYPLQEIQNLTVKLQLQALQQNGSSVLSEDKSKRLNTILNTMSTIYSTGKVCNPDNPQECLLLEPGLNEIMANSLDYNERLWAWESWRSEVGKQLRPLYEEYVVLKNEMARANHYEDYGDYWRGDYEVNGVDGYDYSRGQLIEDVEHTFEEIKPLYEHLHAYVRAKLMNAYPSYISPIGCLPAHLLGDMWGRFWTNLYSLTVPFGQKPNIDVTDAMVDQAWDAQRIFKEAEKFFVSVGLPNMTQGFWENSMLTDPGNVQKAVCHPTAWDLGKGDFRILMCTKVTMDDFLTAHHEMGHIQYDMAYAAQPFLLRNGANEGFHEAVGEIMSLSAATPKHLKSIGLLSPDFQEDNETEINFLLKQALTIVGTLPFTYMLEKWRWMVFKGEIPKDQWMKKWWEMKREIVGVVEPVPHDETYCDPASLFHVSNDYSFIRYYTRTLYQFQFQEALCQAAKHEGPLHKCDISNSTEAGQKLFNMLRLGKSEPWTLALENVVGAKNMNVRPLLNYFEPLFTWLKDQNKNSFVGWSTDWSPYAD
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]                                                (00:00:00)
[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]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:16:08)
[INFO]       Movie:    Creting movie with webm format                                              (00:34:42)
[INFO]       Main:     Simulation completed successfully.                                          (00:34:55)
Show buried residues

Minimal score value
-4.1535
Maximal score value
1.5882
Average score
-0.9141
Total score value
-545.7296

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
19 S A -0.7692
20 T A -0.9622
21 I A -1.0581
22 E A -2.1374
23 E A -2.2463
24 Q A -2.3264
25 A A 0.0000
26 K A -2.7289
27 T A -2.3930
28 F A 0.0000
29 L A 0.0000
30 D A -3.5701
31 K A -3.5430
32 F A 0.0000
33 N A -2.5498
34 H A -3.3335
35 E A -3.5228
36 A A 0.0000
37 E A -2.2675
38 D A -2.8870
39 L A -1.5356
40 F A -0.8362
41 Y A -0.9620
42 Q A -1.3129
43 S A -1.3512
44 S A 0.0000
45 L A -0.1555
46 A A 0.0000
47 S A -0.6128
48 W A 0.0000
49 N A -1.1082
50 Y A -1.1794
51 N A -0.2716
52 T A 0.0000
53 N A -1.2150
54 I A -0.9443
55 T A -1.8885
56 E A -2.8462
57 E A -3.1836
58 N A -2.5730
59 V A -1.9813
60 Q A -3.2615
61 N A -3.4582
62 M A -2.4749
63 N A -3.1522
64 N A -3.5832
65 A A -2.6777
66 G A -2.6802
67 D A -3.5133
68 K A -3.0098
69 W A -2.0527
70 S A -1.7985
71 A A -1.9784
72 F A 0.0000
73 L A -1.3424
74 K A -2.4669
75 E A -2.3979
76 Q A -1.3475
77 S A -1.4352
78 T A -1.1147
79 L A -0.1500
80 A A 0.0000
81 Q A -0.7290
82 M A 0.7275
83 Y A 0.0000
84 P A -0.9289
85 L A -1.2813
86 Q A -2.1094
87 E A -2.6204
88 I A -2.0559
89 Q A -2.0931
90 N A -1.3782
91 L A -0.3985
92 T A -0.3376
93 V A 0.0000
94 K A -1.0562
95 L A 0.1028
96 Q A 0.0000
97 L A 0.0000
98 Q A -0.8480
99 A A -0.3415
100 L A 0.0000
101 Q A 0.0000
102 Q A -1.2774
103 N A -1.1506
104 G A -0.4033
105 S A -1.1065
106 S A -0.9629
107 V A -0.5378
108 L A 0.0000
109 S A -2.2439
110 E A -3.6898
111 D A -4.1175
112 K A -3.7426
113 S A -3.2923
114 K A -4.1535
115 R A -3.8095
116 L A 0.0000
117 N A -2.5244
118 T A -1.9403
119 I A 0.0000
120 L A -1.1803
121 N A -1.6202
122 T A -0.7905
123 M A 0.0000
124 S A -0.4528
125 T A -0.3839
126 I A -0.6085
127 Y A 0.0000
128 S A -0.5513
129 T A -0.5998
130 G A 0.0000
131 K A -1.7193
132 V A 0.0000
133 C A -1.5287
134 N A -1.6915
135 P A -1.6553
136 D A -2.8418
137 N A -2.8025
138 P A -2.1384
139 Q A -2.5163
140 E A -2.7196
141 C A -1.1708
142 L A -0.6986
143 L A -0.6980
144 L A 0.0000
145 E A -2.4467
146 P A -1.7932
147 G A -1.3194
148 L A 0.0000
149 N A -1.9758
150 E A -2.7203
151 I A -1.4559
152 M A 0.0000
153 A A -1.3937
154 N A -1.8512
155 S A -1.1713
156 L A 0.1615
157 D A -1.7825
158 Y A -1.0243
159 N A -1.8945
160 E A -1.7788
161 R A 0.0000
162 L A -0.6534
163 W A -0.5171
164 A A 0.0000
165 W A 0.0000
166 E A -0.4497
167 S A -0.8425
168 W A 0.0000
169 R A 0.0000
170 S A -1.2837
171 E A -2.2895
172 V A 0.0000
173 G A 0.0000
174 K A -1.7668
175 Q A -1.7339
176 L A 0.0000
177 R A 0.0000
178 P A -0.7424
179 L A -0.4215
180 Y A 0.0000
181 E A -0.4798
182 E A -0.3529
183 Y A 0.0000
184 V A 0.0000
185 V A 1.0426
186 L A 0.0000
187 K A 0.0000
188 N A -1.3594
189 E A -1.9886
190 M A 0.0000
191 A A 0.0000
192 R A -3.2093
193 A A -1.7918
194 N A -1.7445
195 H A -2.2622
196 Y A -2.1011
197 E A -2.9355
198 D A 0.0000
199 Y A 0.0000
200 G A 0.0000
201 D A 0.0000
202 Y A -0.8415
203 W A -0.1561
204 R A 0.0000
205 G A -1.0847
206 D A -1.8817
207 Y A 0.0000
208 E A -1.9493
209 V A -2.0455
210 N A -2.2948
211 G A -1.8397
212 V A -1.6190
213 D A -2.5205
214 G A -1.7749
215 Y A -1.9344
216 D A -2.8764
217 Y A 0.0000
218 S A -1.6208
219 R A -1.3249
220 G A -1.2305
221 Q A -1.5369
222 L A 0.0000
223 I A -1.2416
224 E A -2.4582
225 D A -2.0390
226 V A 0.0000
227 E A -2.4420
228 H A -2.8752
229 T A -2.6886
230 F A 0.0000
231 E A -3.5170
232 E A -3.6046
233 I A 0.0000
234 K A -2.3128
235 P A -1.5782
236 L A 0.0000
237 Y A 0.0000
238 E A -0.8657
239 H A -0.9169
240 L A 0.0000
241 H A 0.0000
242 A A 0.0000
243 Y A 0.0000
244 V A 0.0000
245 R A 0.0000
246 A A -0.5042
247 K A -0.8180
248 L A 0.0000
249 M A -0.6133
250 N A -1.3930
251 A A -0.3831
252 Y A 0.0000
253 P A -0.5200
254 S A -0.0836
255 Y A 0.6974
256 I A 0.0000
257 S A 0.4050
258 P A 0.7286
259 I A 1.5882
260 G A 0.0000
261 C A 0.0000
262 L A 0.0000
263 P A 0.0000
264 A A 0.0000
265 H A 0.0000
266 L A 0.0000
267 L A 0.0000
268 G A 0.0000
269 D A -0.9030
270 M A 0.0000
271 W A -0.0540
272 G A 0.0000
273 R A -0.2888
274 F A 0.0419
275 W A 0.0000
276 T A -0.6218
277 N A -1.1561
278 L A 0.0000
279 Y A -0.2361
280 S A -0.1430
281 L A 0.2039
282 T A 0.0000
283 V A 0.1808
284 P A -0.1629
285 F A -0.5476
286 G A -1.0727
287 Q A -1.8157
288 K A -1.7159
289 P A -1.8322
290 N A -1.9506
291 I A -1.1344
292 D A -2.5082
293 V A 0.0000
294 T A -1.5371
295 D A -2.0756
296 A A -1.4738
297 M A 0.0000
298 V A -0.0399
299 D A -1.8650
300 Q A -1.6139
301 A A -0.8139
302 W A 0.0000
303 D A -1.9115
304 A A 0.0000
305 Q A -2.3962
306 R A -2.5963
307 I A 0.0000
308 F A 0.0000
309 K A -2.8568
310 E A 0.0000
311 A A 0.0000
312 E A 0.0000
313 K A -2.0390
314 F A 0.0000
315 F A 0.0000
316 V A -0.1230
317 S A -0.7483
318 V A 0.0000
319 G A -0.9553
320 L A 0.0000
321 P A -0.7141
322 N A -1.6891
323 M A 0.0000
324 T A -1.1938
325 Q A -1.8693
326 G A -1.6008
327 F A 0.0000
328 W A -1.2246
329 E A -2.2703
330 N A -1.6810
331 S A -0.6146
332 M A -0.4082
333 L A -0.6319
334 T A -1.4021
335 D A -2.5304
336 P A -1.6532
337 G A -1.6997
338 N A -1.6548
339 V A 0.1315
340 Q A -1.6103
341 K A -2.1198
342 A A -1.1673
343 V A 0.1127
344 C A -0.3192
345 H A -0.6404
346 P A -0.3530
347 T A -0.2288
348 A A -0.1189
349 W A -0.1474
350 D A -0.7765
351 L A 0.0000
352 G A 0.0000
353 K A -2.3061
354 G A -1.4588
355 D A -1.2558
356 F A 0.0000
357 R A 0.0000
358 I A 0.0000
359 L A 0.0000
360 M A 0.0000
361 C A -1.0713
362 T A -1.5636
363 K A -2.2117
364 V A -0.9319
365 T A -1.3140
366 M A -1.5751
367 D A -2.2387
368 D A -1.4686
369 F A 0.0000
370 L A -0.5032
371 T A -0.6219
372 A A 0.0000
373 H A 0.0000
374 H A -0.3943
375 E A 0.0000
376 M A 0.0000
377 G A 0.0000
378 H A -0.3916
379 I A 0.0000
380 Q A 0.0000
381 Y A 0.0000
382 D A 0.0000
383 M A -0.3704
384 A A -0.6712
385 Y A 0.0000
386 A A -0.8715
387 A A -0.3774
388 Q A -0.7481
389 P A -0.5248
390 F A -0.2112
391 L A -0.0774
392 L A 0.0000
393 R A -1.2363
394 N A -1.7998
395 G A 0.0000
396 A A -1.1381
397 N A 0.0000
398 E A -1.1435
399 G A 0.0000
400 F A 0.0000
401 H A -0.8234
402 E A -0.8848
403 A A 0.0000
404 V A 0.0000
405 G A 0.0000
406 E A -0.6087
407 I A 0.0000
408 M A 0.0000
409 S A -0.2751
410 L A -0.0368
411 S A 0.0000
412 A A 0.0000
413 A A -0.6414
414 T A 0.0000
415 P A -1.2758
416 K A -2.0520
417 H A 0.0000
418 L A 0.0000
419 K A -1.3419
420 S A -0.8292
421 I A -0.1927
422 G A -0.5793
423 L A 0.0000
424 L A -0.9182
425 S A -1.1264
426 P A -1.7141
427 D A -2.2476
428 F A -1.5118
429 Q A -2.0050
430 E A -2.0361
431 D A -1.9397
432 N A -1.9445
433 E A -1.6100
434 T A -1.5365
435 E A -1.1592
436 I A 0.0000
437 N A 0.0000
438 F A 0.1350
439 L A 0.0000
440 L A 0.0000
441 K A -0.7381
442 Q A -0.3950
443 A A 0.0000
444 L A 0.0000
445 T A -0.2881
446 I A 0.0000
447 V A 0.0000
448 G A 0.0000
449 T A 0.0000
450 L A 0.0000
451 P A 0.0000
452 F A 0.0000
453 T A 0.0000
454 Y A 0.0000
455 M A 0.0000
456 L A 0.0000
457 E A 0.0000
458 K A -0.4224
459 W A 0.0000
460 R A 0.0000
461 W A 0.0000
462 M A -1.2182
463 V A 0.0000
464 F A 0.0000
465 K A -2.2474
466 G A -2.1449
467 E A -2.5759
468 I A 0.0000
469 P A -2.3471
470 K A -3.2969
471 D A -3.5721
472 Q A -3.1901
473 W A 0.0000
474 M A 0.0000
475 K A -3.6946
476 K A -2.8268
477 W A 0.0000
478 W A 0.0000
479 E A -3.3005
480 M A 0.0000
481 K A 0.0000
482 R A -1.9914
483 E A -2.5220
484 I A -1.1137
485 V A 0.0000
486 G A 0.0000
487 V A 0.0000
488 V A 0.0000
489 E A 0.0000
490 P A 0.0000
491 V A 0.2308
492 P A -0.6258
493 H A -1.4051
494 D A -2.7140
495 E A -2.5540
496 T A -1.3987
497 Y A -1.2645
498 C A 0.0000
499 D A 0.0000
500 P A 0.0000
501 A A 0.0000
502 S A 0.0000
503 L A 0.0000
504 F A 0.7271
505 H A 0.5030
506 V A 0.0000
507 S A 0.0000
508 N A -0.0959
509 D A 0.2636
510 Y A 0.9438
511 S A 0.0000
512 F A 0.0000
513 I A 0.0000
514 R A -0.6543
515 Y A -0.1489
516 Y A 0.0000
517 T A 0.0000
518 R A -0.5068
519 T A 0.0000
520 L A 0.0000
521 Y A 0.0000
522 Q A 0.0000
523 F A 0.0000
524 Q A 0.0000
525 F A 0.0000
526 Q A 0.0000
527 E A -0.8653
528 A A -0.8068
529 L A 0.0000
530 C A 0.0000
531 Q A -2.3591
532 A A -1.9439
533 A A -2.2462
534 K A -2.9409
535 H A -2.5574
536 E A -2.8485
537 G A -1.7674
538 P A -1.3076
539 L A 0.0000
540 H A 0.0000
541 K A -1.3006
542 C A 0.0000
543 D A -0.9578
544 I A 0.0000
545 S A -1.0700
546 N A -1.6765
547 S A 0.0000
548 T A -1.7492
549 E A -2.9530
550 A A 0.0000
551 G A 0.0000
552 Q A -2.2331
553 K A -1.8287
554 L A 0.0000
555 F A -1.1643
556 N A -1.4277
557 M A 0.0000
558 L A 0.0000
559 R A -1.9676
560 L A -1.3801
561 G A 0.0000
562 K A -1.3940
563 S A -0.9222
564 E A -0.6269
565 P A 0.0000
566 W A 0.0000
567 T A 0.0000
568 L A -0.6380
569 A A 0.0000
570 L A 0.0000
571 E A -0.9474
572 N A -0.8566
573 V A 0.0000
574 V A -0.5463
575 G A -0.7757
576 A A -0.9855
577 K A -1.6505
578 N A -1.2300
579 M A 0.0000
580 N A -1.9040
581 V A 0.0000
582 R A -2.4787
583 P A 0.0000
584 L A 0.0000
585 L A -1.5176
586 N A -1.7575
587 Y A 0.0000
588 F A 0.0000
589 E A -1.8974
590 P A -1.1248
591 L A 0.0000
592 F A -1.1803
593 T A -1.4363
594 W A -1.3769
595 L A 0.0000
596 K A -3.1478
597 D A -3.6090
598 Q A -2.9312
599 N A 0.0000
600 K A -3.1867
601 N A -2.2839
602 S A -0.6109
603 F A 1.5662
604 V A 0.8195
605 G A 0.6057
606 W A 0.2744
607 S A -0.4537
608 T A -1.5117
609 D A -2.1119
610 W A -0.6299
611 S A 0.0000
612 P A 0.1773
613 Y A 0.3339
614 A A -0.6885
615 D A -1.5771
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Laboratory of Theory of Biopolymers 2018