Project name: 50M3start

Status: done

Started: 2024-06-18 09:40:55
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                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:10:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:10:45)
Show buried residues

Minimal score value
-4.1203
Maximal score value
1.2082
Average score
-1.1241
Total score value
-654.1989

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 -2.1336
2 T A -1.5431
3 H A -1.9735
4 K A -2.7343
5 S A -1.8376
6 E A 0.0000
7 I A 0.0000
8 A A -1.1616
9 H A -1.4945
10 R A 0.0000
11 F A 0.0000
12 K A -3.0091
13 D A -2.7913
14 L A -2.0835
15 G A -2.4894
16 E A -2.8003
17 E A -2.7149
18 H A 0.0000
19 F A 0.0000
20 K A -2.0806
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 -0.9608
33 Q A -1.3049
34 C A 0.0000
35 P A -1.0378
36 F A -1.6110
37 D A -2.7941
38 E A -2.5070
39 H A 0.0000
40 V A -2.2012
41 K A -3.1296
42 L A 0.0000
43 V A 0.0000
44 N A -3.0801
45 E A -3.0528
46 L A 0.0000
47 T A 0.0000
48 E A -2.7260
49 F A -0.9790
50 A A 0.0000
51 K A -1.8039
52 T A -1.1413
53 C A -1.0824
54 V A -0.3116
55 A A -0.8119
56 D A -2.3971
57 E A -2.5421
58 S A -1.5842
59 H A -1.2623
60 A A -0.9320
61 G A -0.6197
62 C A 0.0000
63 E A -2.2641
64 K A -1.9493
65 S A -1.3427
66 L A 0.0000
67 H A -1.5092
68 T A -0.9399
69 L A -0.5014
70 F A 0.0000
71 G A 0.0000
72 D A -1.0301
73 E A -1.1763
74 L A 0.0000
75 C A -1.0547
76 K A -1.6393
77 V A -0.6608
78 A A -0.6361
79 S A -1.4346
80 L A -2.0563
81 R A -3.6113
82 E A -3.1806
83 T A -1.6863
84 Y A -1.5377
85 G A -2.0862
86 D A -3.3572
87 M A 0.0000
88 A A -2.4546
89 D A -3.1111
90 C A 0.0000
91 C A -2.4804
92 E A -3.3297
93 K A -3.4199
94 Q A -2.9848
95 E A -2.9180
96 P A -2.4489
97 E A -3.2607
98 R A -3.0029
99 N A -2.0978
100 E A -2.4886
101 C A -1.6171
102 F A 0.0000
103 L A -0.7802
104 S A -0.8264
105 H A -1.2298
106 K A -1.2900
107 D A -1.2254
108 D A -0.9545
109 S A -1.0505
110 P A -1.4140
111 D A -2.0104
112 L A -0.9075
113 P A -1.0270
114 K A -1.5951
115 L A -0.2154
116 K A -1.6043
117 P A -1.1427
118 D A -0.8632
119 P A -0.6993
120 N A -2.0259
121 T A -1.9852
122 L A -1.5435
123 C A 0.0000
124 D A -3.4502
125 E A -3.7944
126 F A 0.0000
127 K A -3.8121
128 A A -3.0652
129 D A -3.8179
130 E A -4.1203
131 K A -3.4770
132 K A -3.2216
133 F A 0.0000
134 W A -1.9609
135 G A 0.0000
136 K A -1.5074
137 Y A 0.0000
138 L A 0.0000
139 Y A 0.0000
140 E A -0.3828
141 I A -0.4043
142 A A 0.0000
143 R A 0.0000
144 R A -0.9755
145 H A -0.4843
146 P A 0.0000
147 Y A 0.1162
148 F A 0.3281
149 Y A 0.0000
150 A A 0.0000
151 P A 0.0000
152 E A 0.0000
153 L A 0.0000
154 L A 0.0000
155 Y A -0.4022
156 Y A 0.0000
157 A A 0.0000
158 N A -1.8980
159 K A -1.3046
160 Y A -0.8184
161 N A 0.0000
162 G A -1.6488
163 V A 0.0000
164 F A 0.0000
165 Q A -2.5694
166 E A -2.5349
167 C A -1.9569
168 C A 0.0000
169 Q A -2.7967
170 A A -2.5522
171 E A -3.2708
172 D A -3.2667
173 K A -2.4091
174 G A -0.9015
175 A A -0.1563
176 C A -0.1036
177 L A 0.0000
178 L A 0.0088
179 P A -0.8295
180 K A -1.3812
181 I A 0.0000
182 E A -2.4390
183 T A -1.8812
184 M A -2.0010
185 R A -2.7971
186 E A -2.1823
187 K A -1.8568
188 V A 0.0000
189 L A -0.6614
190 T A -0.7013
191 S A -0.5899
192 S A 0.0000
193 A A 0.0000
194 R A -0.6764
195 Q A 0.0000
196 R A -0.4034
197 L A 0.0000
198 R A -0.5656
199 C A 0.0000
200 A A -0.9188
201 S A 0.0000
202 I A -1.3964
203 Q A -1.8910
204 K A -1.7522
205 F A 0.1794
206 G A -1.1305
207 E A -2.0872
208 R A -2.5029
209 A A -1.2078
210 L A 0.0000
211 K A -1.7431
212 A A -0.9979
213 W A -0.4063
214 S A 0.0000
215 V A 0.0109
216 A A 0.0000
217 R A -0.6315
218 L A 0.0000
219 S A 0.0000
220 Q A -1.2681
221 K A -1.7059
222 F A 0.0000
223 P A 0.0000
224 K A -1.9230
225 A A 0.0000
226 E A -1.6238
227 F A -0.3067
228 V A 0.6778
229 E A -0.7549
230 V A 0.0000
231 T A -0.8123
232 K A -1.7530
233 L A 0.0000
234 V A 0.0000
235 T A -1.5078
236 D A -2.2116
237 L A -1.2055
238 T A 0.0000
239 K A -2.2912
240 V A 0.0000
241 H A 0.0000
242 K A -1.7725
243 E A -2.1438
244 C A 0.0000
245 C A -0.9374
246 H A -1.6243
247 G A -1.4156
248 D A -1.3479
249 L A -0.7471
250 L A 0.0000
251 E A -1.5589
252 C A 0.0000
253 A A 0.0000
254 D A -2.0242
255 D A -2.8048
256 R A 0.0000
257 A A -1.6671
258 D A -2.6558
259 L A -1.4788
260 A A 0.0000
261 K A -2.6196
262 Y A -1.4264
263 I A 0.0000
264 C A -2.6521
265 D A -2.9460
266 N A -2.9172
267 Q A 0.0000
268 D A -2.7352
269 T A -1.6951
270 I A -1.4654
271 S A -1.6204
272 S A -2.1802
273 K A -2.1479
274 L A 0.0000
275 K A -3.7380
276 E A -3.4419
277 C A 0.0000
278 C A -2.6090
279 D A -3.1085
280 K A -2.4577
281 P A -1.1183
282 L A -0.4752
283 L A -0.2744
284 E A -0.9932
285 K A -1.6616
286 S A 0.0000
287 H A -0.6332
288 C A -1.2017
289 I A 0.0000
290 A A -0.8916
291 E A -2.0215
292 V A -1.7654
293 E A -2.8147
294 K A -2.4104
295 D A -1.3339
296 A A -0.4881
297 I A -0.2743
298 P A -1.2856
299 E A -2.2894
300 N A -1.9690
301 L A -0.7412
302 P A -0.4525
303 P A -0.6633
304 L A -0.4940
305 T A -0.7804
306 A A -1.2452
307 D A -2.3513
308 F A -1.1293
309 A A -0.8823
310 E A -1.9952
311 D A -2.8772
312 K A -2.9123
313 D A -2.9763
314 V A 0.0000
315 C A 0.0000
316 K A -3.5335
317 N A -2.6789
318 Y A 0.0000
319 Q A -3.2188
320 E A -3.3515
321 A A -2.4109
322 K A -2.6327
323 D A -2.5879
324 A A -1.3724
325 F A 0.0000
326 L A -1.0562
327 G A -0.5666
328 S A -0.2194
329 F A 0.0000
330 L A 0.0000
331 Y A 0.0000
332 E A 0.0000
333 Y A -0.2465
334 S A 0.0000
335 R A -0.7216
336 R A -0.4775
337 H A -0.7658
338 P A 0.0000
339 E A -1.4198
340 Y A 0.0000
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 -2.2173
351 E A -2.0283
352 Y A 0.0000
353 E A -2.2217
354 A A -2.0049
355 T A 0.0000
356 L A 0.0000
357 E A -2.9852
358 E A -3.1348
359 C A 0.0000
360 C A -2.8575
361 A A -2.3989
362 K A -3.7593
363 D A -3.5475
364 D A -3.4969
365 P A -2.6890
366 H A -1.9958
367 A A -0.4062
368 C A 0.0000
369 Y A -0.4624
370 S A -0.6159
371 T A -1.1901
372 V A 0.0000
373 F A -0.9950
374 D A -2.7406
375 K A -3.0893
376 L A 0.0000
377 K A -3.2839
378 H A -2.6786
379 L A -1.6072
380 V A -1.4129
381 D A -3.0063
382 E A -2.4377
383 P A 0.0000
384 Q A -2.5478
385 N A -2.5319
386 L A -1.8513
387 I A 0.0000
388 K A -3.1606
389 Q A -2.6383
390 N A -1.7845
391 C A -2.3400
392 D A -2.8082
393 Q A -2.4605
394 F A -2.0294
395 E A -3.0239
396 K A -2.7593
397 L A -1.0531
398 G A -1.3885
399 E A -1.4972
400 Y A 0.4341
401 G A 0.0000
402 F A 0.0000
403 Q A 0.0000
404 N A 0.0000
405 A A 0.0000
406 L A 0.0000
407 I A 0.0000
408 V A 0.0000
409 R A -0.8148
410 Y A -0.3063
411 T A 0.0000
412 R A -1.4101
413 K A -1.0256
414 V A 0.0000
415 P A 0.0000
416 Q A -0.0585
417 V A -0.0219
418 S A -0.1518
419 T A -0.2674
420 P A -0.3299
421 T A -0.5423
422 L A 0.0000
423 V A 0.0000
424 E A -0.7654
425 V A 0.0000
426 S A 0.0000
427 R A -1.2401
428 S A -0.8310
429 L A -0.5034
430 G A 0.0000
431 K A -1.5216
432 V A 0.0000
433 G A -1.2026
434 T A -0.8860
435 R A -1.0201
436 C A 0.0000
437 C A -1.6227
438 T A -1.1913
439 K A -2.2436
440 P A -2.1717
441 E A -2.9106
442 S A -2.1187
443 E A -2.5940
444 R A -2.1880
445 M A -1.2577
446 P A -0.7701
447 C A -0.6293
448 T A 0.0000
449 E A 0.0000
450 D A -0.5149
451 Y A -0.2028
452 L A 0.0000
453 S A 0.0000
454 L A 0.0000
455 I A -0.0144
456 L A 0.0000
457 N A -0.4714
458 R A -0.8272
459 L A 0.0000
460 C A -0.5304
461 V A -0.6238
462 L A -0.9018
463 H A -1.3953
464 E A -2.6195
465 K A -2.5363
466 T A -1.4599
467 P A -1.2346
468 V A -0.9563
469 S A -1.2379
470 E A -2.3578
471 K A -1.7155
472 V A 0.0000
473 T A -1.9525
474 K A -2.8373
475 C A 0.0000
476 C A 0.0000
477 T A -1.2786
478 E A -2.4608
479 S A -1.3429
480 L A -0.5264
481 V A -0.1880
482 N A -0.7882
483 R A 0.0000
484 R A 0.0000
485 P A -0.2121
486 C A -0.3513
487 F A -0.2131
488 S A -0.1040
489 A A -0.0323
490 L A 0.0000
491 T A -0.6525
492 P A -1.2677
493 D A -1.6060
494 E A -1.7478
495 T A -0.4936
496 Y A 0.3568
497 V A 1.2082
498 P A -0.2258
499 K A -1.1795
500 A A -0.9444
501 F A -1.3562
502 D A -2.2612
503 E A -2.7142
504 K A -2.5397
505 L A -1.0634
506 F A 0.0000
507 T A -1.2981
508 F A -1.0149
509 H A -1.2088
510 A A -1.5446
511 D A -2.0239
512 I A 0.0000
513 C A -0.8965
514 T A -0.4056
515 L A -0.8281
516 P A -1.3310
517 D A -2.2550
518 T A -1.3240
519 E A -1.6805
520 K A -1.5538
521 Q A -1.0705
522 I A -0.5102
523 K A -0.7232
524 K A 0.0000
525 Q A 0.0000
526 T A -0.1412
527 A A 0.0000
528 L A 0.0000
529 V A 0.0000
530 E A -0.5981
531 L A 0.0000
532 L A 0.0000
533 K A 0.0000
534 H A -1.0830
535 K A -1.4650
536 P A -1.6240
537 K A -2.1939
538 A A -1.2764
539 T A -1.5169
540 E A -1.9338
541 E A -2.4399
542 Q A -1.6309
543 L A 0.0000
544 K A -2.1183
545 T A -1.6751
546 V A 0.0000
547 M A 0.0000
548 E A -2.1244
549 N A -1.3181
550 F A 0.0000
551 V A -1.1995
552 A A -1.2370
553 F A 0.0000
554 V A 0.0000
555 D A -2.4201
556 K A -2.4542
557 C A 0.0000
558 C A -1.7486
559 A A -1.4591
560 A A -2.1621
561 D A -2.9524
562 D A -3.3530
563 K A -3.1880
564 E A -2.7936
565 A A -1.2483
566 C A -0.8857
567 F A 0.0000
568 A A -0.0084
569 V A 1.0962
570 E A -0.1858
571 G A 0.0000
572 P A -0.8161
573 K A -0.7972
574 L A 0.0000
575 V A 0.0000
576 V A 0.7010
577 S A 0.0591
578 T A 0.0000
579 Q A -0.0623
580 T A 0.2099
581 A A 0.2135
582 L A 0.6930
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Laboratory of Theory of Biopolymers 2018