Project name: 100M1start

Status: done

Started: 2024-06-18 09:23:27
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]                                                (00:00:00)
[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                                          (00:09:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:10:03)
Show buried residues

Minimal score value
-3.9662
Maximal score value
1.15
Average score
-1.1459
Total score value
-666.9377

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 -2.6091
2 T A -2.0664
3 H A -2.9623
4 K A -3.5878
5 S A -2.4550
6 E A -2.2969
7 I A 0.0000
8 A A -1.5675
9 H A -2.1374
10 R A 0.0000
11 F A 0.0000
12 K A -3.6625
13 D A -3.2213
14 L A -2.3412
15 G A -2.7048
16 E A -3.6874
17 E A -2.9108
18 H A -1.9616
19 F A 0.0000
20 K A -1.7256
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 -0.6577
34 C A -0.5806
35 P A -0.8943
36 F A -1.1659
37 D A -2.1664
38 E A -1.5364
39 H A 0.0000
40 V A -1.4511
41 K A -2.6476
42 L A 0.0000
43 V A 0.0000
44 N A -3.2786
45 E A -3.5336
46 L A 0.0000
47 T A 0.0000
48 E A -3.1859
49 F A -1.5902
50 A A 0.0000
51 K A -2.6334
52 T A -1.5575
53 C A 0.0000
54 V A -1.0015
55 A A -1.2614
56 D A -2.7320
57 E A -2.6870
58 S A -1.9708
59 H A -1.5861
60 A A -0.6874
61 G A -1.1371
62 C A 0.0000
63 E A -3.1567
64 K A -2.6191
65 S A -2.1886
66 L A -1.1753
67 H A -1.0943
68 T A -1.0778
69 L A 0.0000
70 F A -0.2207
71 G A 0.0000
72 D A -1.9404
73 E A -1.4780
74 L A 0.0000
75 C A -1.5751
76 K A -1.8192
77 V A -0.9327
78 A A -0.5590
79 S A -1.0995
80 L A -1.6668
81 R A -2.7647
82 E A -2.0855
83 T A -1.1776
84 Y A -1.2988
85 G A -1.7188
86 D A -2.8201
87 M A 0.0000
88 A A -2.5254
89 D A -3.2569
90 C A -2.9688
91 C A 0.0000
92 E A -3.5298
93 K A -3.9662
94 Q A -3.1240
95 E A -2.5684
96 P A -2.1789
97 E A -2.9411
98 R A 0.0000
99 N A -1.9008
100 E A -2.3977
101 C A -1.6393
102 F A 0.0000
103 L A -0.5821
104 S A -0.6939
105 H A -0.8787
106 K A 0.0000
107 D A -1.4622
108 D A -1.3524
109 S A -1.3420
110 P A -1.3326
111 D A -2.1268
112 L A -1.2065
113 P A -1.5396
114 K A -2.3123
115 L A -1.4852
116 K A -2.4921
117 P A -1.8009
118 D A -1.3475
119 P A -1.4307
120 N A -2.1839
121 T A -1.4790
122 L A -1.3002
123 C A 0.0000
124 D A -3.4296
125 E A -2.8120
126 F A 0.0000
127 K A -3.6998
128 A A -2.5220
129 D A -3.3023
130 E A -3.9006
131 K A -3.2706
132 K A -2.8690
133 F A 0.0000
134 W A -1.7003
135 G A 0.0000
136 K A -1.3058
137 Y A 0.0000
138 L A 0.0000
139 Y A 0.0000
140 E A -0.4894
141 I A 0.0000
142 A A 0.0000
143 R A 0.0000
144 R A -1.1155
145 H A -0.4478
146 P A 0.0000
147 Y A -0.3607
148 F A 0.0000
149 Y A 0.0422
150 A A 0.0000
151 P A 0.0000
152 E A -0.2866
153 L A 0.0000
154 L A 0.0000
155 Y A -0.4895
156 Y A 0.0000
157 A A 0.0000
158 N A -1.5950
159 K A -1.3747
160 Y A -0.7594
161 N A -1.4953
162 G A -1.6128
163 V A -1.0943
164 F A 0.0000
165 Q A -2.6487
166 E A -2.6604
167 C A -2.2219
168 C A 0.0000
169 Q A -3.0185
170 A A -2.5273
171 E A -3.1614
172 D A -3.2921
173 K A -2.9915
174 G A -1.3821
175 A A -0.4574
176 C A -0.4912
177 L A 0.0000
178 L A -0.6132
179 P A -1.1342
180 K A -1.4679
181 I A 0.0000
182 E A -2.9611
183 T A -2.1825
184 M A 0.0000
185 R A -2.5910
186 E A -2.5197
187 K A -1.8407
188 V A 0.0000
189 L A 0.1999
190 T A -0.3234
191 S A -0.3248
192 S A -0.0117
193 A A -0.1107
194 R A -0.4873
195 Q A 0.0000
196 R A -0.7119
197 L A 0.0000
198 R A -0.7373
199 C A 0.0000
200 A A -0.4838
201 S A 0.0000
202 I A -0.9286
203 Q A -1.0039
204 K A -1.2538
205 F A 0.0051
206 G A -1.2284
207 E A -2.4548
208 R A -2.6576
209 A A -1.3000
210 L A 0.0000
211 K A -1.8724
212 A A -1.3120
213 W A 0.0000
214 S A -0.5653
215 V A 0.0000
216 A A 0.0000
217 R A -0.7118
218 L A -0.7317
219 S A 0.0000
220 Q A -1.5382
221 K A 0.0000
222 F A 0.0000
223 P A 0.0000
224 K A -2.1741
225 A A -1.6289
226 E A -1.6271
227 F A -0.4052
228 V A 0.6708
229 E A -0.5820
230 V A 0.0000
231 T A -0.8185
232 K A -1.6089
233 L A 0.0000
234 V A 0.0000
235 T A -1.6179
236 D A -1.9596
237 L A -1.2407
238 T A 0.0000
239 K A -2.1754
240 V A 0.0000
241 H A -1.2079
242 K A -1.5982
243 E A -1.6411
244 C A -0.8914
245 C A 0.0000
246 H A -1.2258
247 G A -1.2066
248 D A -1.1684
249 L A -0.5528
250 L A 0.0000
251 E A -1.5693
252 C A 0.0000
253 A A 0.0000
254 D A -2.1409
255 D A -2.2283
256 R A 0.0000
257 A A -1.6454
258 D A -2.6655
259 L A 0.0000
260 A A 0.0000
261 K A -2.5608
262 Y A -1.6021
263 I A 0.0000
264 C A -2.3337
265 D A -2.8765
266 N A -2.8045
267 Q A -2.4034
268 D A -2.5500
269 T A -1.6937
270 I A -1.3225
271 S A -1.5369
272 S A -2.0103
273 K A -1.9490
274 L A 0.0000
275 K A -3.4644
276 E A -3.5617
277 C A 0.0000
278 C A -2.9387
279 D A -3.3885
280 K A -2.8694
281 P A -1.0176
282 L A 0.0649
283 L A -0.0698
284 E A -1.0550
285 K A -1.6235
286 S A 0.0000
287 H A -0.6042
288 C A -1.1176
289 I A 0.0000
290 A A -0.6926
291 E A -1.7385
292 V A 0.0000
293 E A -3.0615
294 K A -3.1876
295 D A -2.3725
296 A A -1.3807
297 I A -1.1300
298 P A -1.4839
299 E A -2.5127
300 N A -2.0238
301 L A -0.9911
302 P A -0.7928
303 P A -0.5304
304 L A 0.0000
305 T A -1.3762
306 A A -1.2102
307 D A -1.5644
308 F A -1.2337
309 A A -1.8764
310 E A -3.1063
311 D A -3.2831
312 K A -3.3173
313 D A -3.4746
314 V A 0.0000
315 C A -2.9660
316 K A -3.6464
317 N A -3.5122
318 Y A 0.0000
319 Q A -3.3847
320 E A -3.5718
321 A A -2.5557
322 K A -2.8818
323 D A -2.6231
324 A A -1.0425
325 F A -1.0793
326 L A 0.0000
327 G A 0.0000
328 S A 0.0358
329 F A 0.0000
330 L A 0.0000
331 Y A -0.3159
332 E A -0.4057
333 Y A 0.0000
334 S A 0.0000
335 R A -1.1275
336 R A -1.1505
337 H A -0.9319
338 P A -1.1310
339 E A -1.1272
340 Y A -0.6335
341 A A 0.0000
342 V A 0.0000
343 S A 0.0000
344 V A 0.0000
345 L A 0.0000
346 L A 0.0000
347 R A 0.0000
348 L A 0.0000
349 A A 0.0000
350 K A -2.1192
351 E A -1.7327
352 Y A 0.0000
353 E A -2.0291
354 A A -1.6441
355 T A -1.6926
356 L A 0.0000
357 E A -2.8928
358 E A -2.7833
359 C A 0.0000
360 C A -2.0274
361 A A -1.7419
362 K A -2.9587
363 D A -2.9450
364 D A -2.3390
365 P A -2.4337
366 H A -2.2487
367 A A -1.0472
368 C A -1.5101
369 Y A 0.0000
370 S A -1.0790
371 T A -0.8308
372 V A 0.0000
373 F A 0.0000
374 D A -3.0400
375 K A -2.9598
376 L A 0.0000
377 K A -3.4546
378 H A -3.1899
379 L A -1.9902
380 V A 0.0000
381 D A -2.8822
382 E A -2.1999
383 P A 0.0000
384 Q A -2.1746
385 N A -2.6342
386 L A 0.0000
387 I A 0.0000
388 K A -2.6315
389 Q A -3.1958
390 N A 0.0000
391 C A 0.0000
392 D A -3.6456
393 Q A -2.7986
394 F A -2.7080
395 E A -3.5060
396 K A -3.0022
397 L A -0.9405
398 G A -1.6652
399 E A -2.1176
400 Y A -0.1744
401 G A -0.5231
402 F A 0.0000
403 Q A -0.5549
404 N A 0.0000
405 A A -0.3382
406 L A -0.4120
407 I A 0.0000
408 V A 0.0000
409 R A -1.5155
410 Y A -0.7588
411 T A 0.0000
412 R A -1.7251
413 K A -1.3681
414 V A 0.0000
415 P A 0.0000
416 Q A -0.6720
417 V A 0.0000
418 S A -0.3678
419 T A -0.4026
420 P A -0.3960
421 T A -0.6307
422 L A 0.0000
423 V A 0.0000
424 E A -0.8380
425 V A 0.0000
426 S A 0.0000
427 R A -0.7278
428 S A 0.0000
429 L A 0.0000
430 G A 0.0000
431 K A -2.0789
432 V A 0.0000
433 G A 0.0000
434 T A 0.0000
435 R A -2.1954
436 C A 0.0000
437 C A -1.7128
438 T A -1.1283
439 K A -1.8655
440 P A -1.6202
441 E A -1.8527
442 S A -1.4569
443 E A -2.0371
444 R A 0.0000
445 M A -1.1104
446 P A -0.6003
447 C A -0.2266
448 T A 0.0000
449 E A 0.0000
450 D A -0.5891
451 Y A -0.2202
452 L A 0.0000
453 S A -0.3817
454 L A -0.3801
455 I A 0.0000
456 L A 0.0000
457 N A 0.0000
458 R A -1.3829
459 L A 0.0000
460 C A -1.1211
461 V A -1.3536
462 L A 0.0000
463 H A -1.7415
464 E A -2.6599
465 K A -2.5032
466 T A -1.4577
467 P A -1.4591
468 V A 0.0000
469 S A -1.4034
470 E A -2.3547
471 K A -1.6440
472 V A 0.0000
473 T A 0.0000
474 K A -2.4056
475 C A 0.0000
476 C A 0.0000
477 T A -1.6470
478 E A -2.3880
479 S A -1.0972
480 L A 0.0000
481 V A 0.0000
482 N A -1.0294
483 R A 0.0000
484 R A 0.0000
485 P A -0.2506
486 C A -0.4752
487 F A 0.0000
488 S A -0.3721
489 A A -0.0341
490 L A 0.0000
491 T A -0.6947
492 P A -1.3059
493 D A -1.3693
494 E A -1.8131
495 T A -0.5478
496 Y A 0.1784
497 V A 0.7380
498 P A -0.5724
499 K A -1.6412
500 A A -1.4502
501 F A 0.0000
502 D A -2.5240
503 E A -2.7616
504 K A -2.5401
505 L A -1.0581
506 F A 0.0000
507 T A -1.0161
508 F A 0.0000
509 H A -1.3968
510 A A -1.3502
511 D A -1.6721
512 I A 0.0000
513 C A -0.5653
514 T A -0.3285
515 L A -0.3832
516 P A -0.9129
517 D A -2.0460
518 T A -1.0989
519 E A -1.3037
520 K A -1.3057
521 Q A -1.0251
522 I A -0.6411
523 K A -0.9756
524 K A -0.9913
525 Q A 0.0000
526 T A -0.3856
527 A A 0.0000
528 L A 0.0000
529 V A 0.0000
530 E A -0.8063
531 L A 0.0000
532 L A 0.0000
533 K A -0.8362
534 H A 0.0000
535 K A -1.2988
536 P A -1.3162
537 K A -1.7959
538 A A -1.3467
539 T A -1.5090
540 E A -1.9028
541 E A -2.5956
542 Q A -1.8664
543 L A 0.0000
544 K A -2.5984
545 T A -1.9169
546 V A 0.0000
547 M A 0.0000
548 E A -2.2870
549 N A -1.7144
550 F A 0.0000
551 V A -1.1240
552 A A -1.3601
553 F A 0.0000
554 V A 0.0000
555 D A -1.9895
556 K A -1.7563
557 C A 0.0000
558 C A -0.8841
559 A A -1.0729
560 A A -2.0673
561 D A -2.9640
562 D A -3.4758
563 K A -2.9186
564 E A -2.5345
565 A A -1.1822
566 C A -0.8407
567 F A -0.5400
568 A A 0.2133
569 V A 1.1500
570 E A -0.2599
571 G A -0.5802
572 P A -0.5102
573 K A -0.9734
574 L A 0.0000
575 V A -0.2664
576 V A 0.9705
577 S A 0.1013
578 T A 0.0000
579 Q A -0.1579
580 T A 0.1460
581 A A 0.0426
582 L A -0.2776
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Laboratory of Theory of Biopolymers 2018