Project name: aa100m2baruu

Status: done

Started: 2024-06-25 13:08:06
Settings
Chain sequence(s) A: DTHKSEIAHRFKDLGEEHFKGLVLIAFSQYLQQCPFDEHVKLVNELTEFAKTCVADESHAGCEKSLHTLFGDELCKVASLRETYGDMADCCEKQEPERNECFLSHKDDSPDLPKLKPDPNTLCDEFKADEKKFWGKYLYEIARRHPYFYAPELLYYANKYNGVFQECCQAEDKGACLLPKIETMREKVLTSSARQRLRCASIQKFGERALKAWSVARLSQKFPKAEFVEVTKLVTDLTKVHKECCHGDLLECADDRADLAKYICDNQDTISSKLKECCDKPLLEKSHCIAEVEKDAIPENLPPLTADFAEDKDVCKNYQEAKDAFLGSFLYEYSRRHPEYAVSVLLRLAKEYEATLEECCAKDDPHACYSTVFDKLKHLVDEPQNLIKQNCDQFEKLGEYGFQNALIVRYTRKVPQVSTPTLVEVSRSLGKVGTRCCTKPESERMPCTEDYLSLILNRLCVLHEKTPVSEKVTKCCTESLVNRRPCFSALTPDETYVPKAFDEKLFTFHADICTLPDTEKQIKKQTALVELLKHKPKATEEQLKTVMENFVAFVDKCCAADDKEACFAVEGPKLVVSTQTALA
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                                          (00:18:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:18:22)
Show buried residues

Minimal score value
-3.8648
Maximal score value
1.1714
Average score
-1.2017
Total score value
-700.5982

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
1 D A -2.7412
2 T A -1.9738
3 H A -2.1471
4 K A -2.7710
5 S A -2.3990
6 E A -2.8395
7 I A 0.0000
8 A A -1.5667
9 H A -1.8985
10 R A 0.0000
11 F A -2.1438
12 K A -2.8405
13 D A -2.7647
14 L A -1.7501
15 G A -2.2476
16 E A -2.6807
17 E A -2.2549
18 H A -1.5596
19 F A 0.0000
20 K A -1.4560
21 G A 0.0000
22 L A 0.0000
23 V A 0.0000
24 L A 0.0000
25 I A 0.0000
26 A A 0.0000
27 F A 0.0000
28 S A 0.0000
29 Q A 0.0000
30 Y A 0.0000
31 L A 0.0000
32 Q A 0.0000
33 Q A -1.3105
34 C A 0.0000
35 P A -1.0185
36 F A -1.4498
37 D A -2.4832
38 E A -2.0474
39 H A 0.0000
40 V A -1.8435
41 K A -2.8469
42 L A 0.0000
43 V A 0.0000
44 N A -2.5486
45 E A -3.1834
46 L A 0.0000
47 T A 0.0000
48 E A -2.7568
49 F A -1.1881
50 A A 0.0000
51 K A -2.1065
52 T A -1.3224
53 C A -1.5414
54 V A -0.9170
55 A A -1.1769
56 D A -2.8634
57 E A -2.9617
58 S A -2.1028
59 H A -2.0357
60 A A -2.0242
61 G A -2.2591
62 C A 0.0000
63 E A -3.1148
64 K A -2.9338
65 S A -1.7245
66 L A -1.0614
67 H A -1.4913
68 T A -1.5582
69 L A 0.0000
70 F A 0.0000
71 G A -1.9120
72 D A -2.4944
73 E A -1.9149
74 L A 0.0000
75 C A -1.4261
76 K A -2.0267
77 V A -0.8632
78 A A -0.7691
79 S A -1.2275
80 L A -1.7680
81 R A -3.2672
82 E A -2.8148
83 T A -1.6309
84 Y A -0.9197
85 G A -1.8971
86 D A -3.0772
87 M A 0.0000
88 A A -2.6285
89 D A -3.4256
90 C A 0.0000
91 C A -2.7113
92 E A -3.2347
93 K A -3.7401
94 Q A -3.4266
95 E A -3.4187
96 P A -2.7859
97 E A -3.4073
98 R A -3.5314
99 N A -2.7809
100 E A -3.0590
101 C A 0.0000
102 F A 0.0000
103 L A -0.7875
104 S A -1.2153
105 H A -1.6937
106 K A -1.2611
107 D A -2.0878
108 D A -1.5043
109 S A -1.6760
110 P A -1.3360
111 D A -2.1177
112 L A -0.9929
113 P A -1.1057
114 K A -1.7518
115 L A -0.4936
116 K A -1.8602
117 P A -1.5961
118 D A -1.9365
119 P A -1.7465
120 N A -2.2321
121 T A -1.9525
122 L A -1.5937
123 C A 0.0000
124 D A -3.2207
125 E A -3.1251
126 F A 0.0000
127 K A -3.7437
128 A A -2.6641
129 D A -3.4811
130 E A -3.8648
131 K A -3.5237
132 K A -2.9488
133 F A 0.0000
134 W A 0.0000
135 G A -1.2653
136 K A -1.3105
137 Y A -0.3649
138 L A 0.0000
139 Y A 0.0000
140 E A -0.5680
141 I A -0.2511
142 A A 0.0000
143 R A -0.9596
144 R A -0.9467
145 H A -0.5841
146 P A 0.0000
147 Y A -0.4083
148 F A 0.0000
149 Y A 0.0000
150 A A 0.0000
151 P A 0.0000
152 E A -0.3797
153 L A 0.0000
154 L A 0.0000
155 Y A 0.0000
156 Y A 0.0000
157 A A 0.0000
158 N A -1.2882
159 K A -1.4156
160 Y A 0.0000
161 N A -1.7163
162 G A -1.6530
163 V A -1.2479
164 F A 0.0000
165 Q A -2.8313
166 E A -2.8075
167 C A 0.0000
168 C A -2.6810
169 Q A -2.7566
170 A A -2.3028
171 E A -3.1110
172 D A -3.2267
173 K A -2.6839
174 G A -1.4196
175 A A -0.9435
176 C A -1.0488
177 L A 0.0000
178 L A -0.6565
179 P A -1.1380
180 K A -1.5817
181 I A -1.4639
182 E A -2.5891
183 T A -1.8442
184 M A 0.0000
185 R A -1.9605
186 E A -1.6858
187 K A -1.7840
188 V A 0.0000
189 L A -0.2129
190 T A -0.6010
191 S A 0.0000
192 S A -0.4165
193 A A -0.8282
194 R A -1.2296
195 Q A 0.0000
196 R A -0.7585
197 L A -0.6485
198 R A -0.9274
199 C A 0.0000
200 A A -1.0813
201 S A 0.0000
202 I A -1.7031
203 Q A -2.1239
204 K A -2.1568
205 F A -1.2086
206 G A -1.6785
207 E A -2.3135
208 R A -2.5457
209 A A -1.3109
210 L A 0.0000
211 K A -1.7782
212 A A -1.0975
213 W A -0.3313
214 S A 0.0000
215 V A 0.0000
216 A A 0.0000
217 R A -0.8781
218 L A -0.4459
219 S A 0.0000
220 Q A 0.0000
221 K A -1.8092
222 F A 0.0000
223 P A 0.0000
224 K A -1.2826
225 A A 0.0000
226 E A -1.2832
227 F A -0.2008
228 V A 0.7466
229 E A -0.7121
230 V A 0.0000
231 T A -0.6684
232 K A -1.4968
233 L A 0.0000
234 V A 0.0000
235 T A -1.7671
236 D A -2.0962
237 L A -1.0778
238 T A 0.0000
239 K A -1.7048
240 V A 0.0000
241 H A -1.0413
242 K A -1.4364
243 E A -1.3249
244 C A 0.0000
245 C A -0.9411
246 H A -1.1710
247 G A -0.7705
248 D A -0.9988
249 L A 0.0000
250 L A 0.0000
251 E A -1.6841
252 C A 0.0000
253 A A -0.8029
254 D A 0.0000
255 D A -1.9439
256 R A -1.2711
257 A A -1.1281
258 D A -2.1568
259 L A -1.4467
260 A A 0.0000
261 K A -2.2608
262 Y A -1.3893
263 I A 0.0000
264 C A -2.3819
265 D A -2.5187
266 N A -2.0421
267 Q A -2.6093
268 D A -2.8854
269 T A -1.7453
270 I A 0.0000
271 S A 0.0000
272 S A -2.2385
273 K A -3.1135
274 L A 0.0000
275 K A -3.5730
276 E A -3.5564
277 C A 0.0000
278 C A -2.4916
279 D A -3.0969
280 K A -2.4520
281 P A -1.0998
282 L A -0.3677
283 L A -0.4592
284 E A -1.4427
285 K A -1.7046
286 S A 0.0000
287 H A -1.1712
288 C A -1.6854
289 I A 0.0000
290 A A -1.1243
291 E A -2.4592
292 V A 0.0000
293 E A -3.1639
294 K A -2.4814
295 D A 0.0000
296 A A -0.5523
297 I A 0.0538
298 P A -0.8709
299 E A -1.9980
300 N A -1.8267
301 L A -0.8834
302 P A -0.8079
303 P A -0.7168
304 L A 0.0000
305 T A -0.7139
306 A A -1.0674
307 D A -1.7959
308 F A -1.5437
309 A A -1.8763
310 E A -3.4241
311 D A -3.7984
312 K A -3.7438
313 D A -2.9034
314 V A 0.0000
315 C A -2.5376
316 K A -3.3296
317 N A -2.8814
318 Y A 0.0000
319 Q A -3.5804
320 E A -3.4322
321 A A -2.5892
322 K A -3.3324
323 D A -2.9267
324 A A -1.2297
325 F A 0.0000
326 L A 0.0000
327 G A 0.0000
328 S A -0.2957
329 F A 0.0000
330 L A 0.0000
331 Y A 0.0000
332 E A -0.6247
333 Y A 0.0000
334 S A 0.0000
335 R A -0.8044
336 R A -0.6922
337 H A -1.0413
338 P A -1.2600
339 E A -2.3170
340 Y A -1.1948
341 A A 0.0000
342 V A 0.0000
343 S A -0.2753
344 V A 0.0000
345 L A 0.0000
346 L A 0.0000
347 R A -0.6604
348 L A 0.0000
349 A A 0.0000
350 K A -1.2266
351 E A -1.4068
352 Y A 0.0000
353 E A -2.1040
354 A A -1.5779
355 T A 0.0000
356 L A 0.0000
357 E A -2.8229
358 E A -2.2479
359 C A 0.0000
360 C A -1.6730
361 A A -1.5354
362 K A -2.8822
363 D A -3.1722
364 D A -3.1567
365 P A -2.2125
366 H A -2.0566
367 A A -0.6596
368 C A -0.6515
369 Y A 0.0000
370 S A -1.2794
371 T A -0.8116
372 V A 0.0000
373 F A -1.8106
374 D A -3.2728
375 K A -3.4252
376 L A 0.0000
377 K A -3.3245
378 H A -3.2721
379 L A 0.0000
380 V A -1.5996
381 D A -2.1378
382 E A -1.8211
383 P A 0.0000
384 Q A -1.9162
385 N A -2.4428
386 L A -1.2137
387 I A -1.5321
388 K A -2.8196
389 Q A -2.8608
390 N A -2.1814
391 C A -2.5664
392 D A -3.4774
393 Q A -2.9667
394 F A -2.7889
395 E A -3.4186
396 K A -2.9809
397 L A -1.3285
398 G A -2.0312
399 E A -2.5432
400 Y A -0.7956
401 G A -0.6421
402 F A 0.0000
403 Q A -0.8863
404 N A 0.0000
405 A A 0.0000
406 L A -0.5640
407 I A 0.0000
408 V A 0.0000
409 R A -2.2095
410 Y A -1.1869
411 T A 0.0000
412 R A -2.3701
413 K A -2.0381
414 V A 0.0000
415 P A -0.9418
416 Q A -0.1930
417 V A 0.0000
418 S A -0.1489
419 T A -0.4066
420 P A -0.8904
421 T A 0.0000
422 L A 0.0000
423 V A 0.0000
424 E A -1.3947
425 V A 0.0000
426 S A 0.0000
427 R A -1.2682
428 S A 0.0000
429 L A -0.2513
430 G A 0.0000
431 K A -1.6315
432 V A -0.1806
433 G A -0.4954
434 T A -0.7430
435 R A -1.3247
436 C A 0.0000
437 C A -0.7916
438 T A -1.0383
439 K A -2.0052
440 P A -2.0809
441 E A -2.8581
442 S A -2.6019
443 E A -3.1926
444 R A -2.2573
445 M A -1.2468
446 P A -1.2794
447 C A -0.9352
448 T A 0.0000
449 E A 0.0000
450 D A -0.5432
451 Y A 0.0715
452 L A 0.0000
453 S A -0.3289
454 L A -0.5190
455 I A 0.0000
456 L A -0.3715
457 N A 0.0000
458 R A -1.6812
459 L A 0.0000
460 C A -1.0249
461 V A -1.3975
462 L A -1.2758
463 H A 0.0000
464 E A -2.4059
465 K A -2.4807
466 T A -1.2046
467 P A -1.3582
468 V A -0.1677
469 S A -1.2857
470 E A -2.5013
471 K A -2.3935
472 V A 0.0000
473 T A -1.9860
474 K A -2.5919
475 C A 0.0000
476 C A 0.0000
477 T A -1.1773
478 E A -0.8389
479 S A -0.4377
480 L A 0.1346
481 V A -0.0930
482 N A -0.5537
483 R A -0.5522
484 R A -0.3883
485 P A -0.4416
486 C A -0.5285
487 F A 0.0000
488 S A -0.2571
489 A A -0.1008
490 L A 0.0000
491 T A -1.0304
492 P A -1.3292
493 D A 0.0000
494 E A -2.0603
495 T A -0.6778
496 Y A 0.3088
497 V A 1.0288
498 P A -0.3414
499 K A -1.4434
500 A A -1.1580
501 F A -1.1829
502 D A -2.2234
503 E A -2.8587
504 K A -2.8423
505 L A 0.0000
506 F A -0.8653
507 T A -1.3166
508 F A 0.0000
509 H A -1.8692
510 A A -1.3531
511 D A -1.6074
512 I A -0.9501
513 C A 0.0000
514 T A -0.5755
515 L A -0.7745
516 P A -1.2816
517 D A -2.3002
518 T A -1.5888
519 E A -2.0444
520 K A -1.5332
521 Q A -1.1147
522 I A -0.9417
523 K A -0.9904
524 K A 0.0000
525 Q A 0.0000
526 T A -0.4365
527 A A 0.0000
528 L A 0.0000
529 V A 0.0000
530 E A -0.7500
531 L A 0.0000
532 L A 0.0000
533 K A -0.8837
534 H A -0.9777
535 K A -1.1703
536 P A 0.0000
537 K A -2.4334
538 A A -1.5328
539 T A -1.6159
540 E A -2.4586
541 E A -2.6980
542 Q A -2.1774
543 L A 0.0000
544 K A -2.4513
545 T A -2.2346
546 V A 0.0000
547 M A 0.0000
548 E A -2.6556
549 N A -2.3008
550 F A 0.0000
551 V A -1.2350
552 A A -1.5464
553 F A 0.0000
554 V A 0.0000
555 D A -1.6688
556 K A -2.3195
557 C A 0.0000
558 C A -1.2878
559 A A -1.3722
560 A A -2.2195
561 D A -3.0828
562 D A -3.2376
563 K A -2.8318
564 E A -2.4899
565 A A -1.3309
566 C A -1.2593
567 F A 0.0000
568 A A -0.0481
569 V A 0.8504
570 E A -0.5712
571 G A 0.0000
572 P A -0.1519
573 K A -0.9760
574 L A 0.0000
575 V A 0.5894
576 V A 1.1714
577 S A 0.0737
578 T A 0.0000
579 Q A 0.0336
580 T A 0.1901
581 A A -0.0599
582 L A 0.0000
583 A A -0.1973
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Laboratory of Theory of Biopolymers 2018