Project name: 9d17828b2d86590

Status: done

Started: 2024-07-25 05:30:54
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                                          (00:13:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:13:30)
Show buried residues

Minimal score value
-4.152
Maximal score value
1.361
Average score
-1.1909
Total score value
-694.3101

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 -2.1420
2 T A -1.7281
3 H A -2.5213
4 K A -2.9471
5 S A -2.0612
6 E A -1.6485
7 I A 0.0000
8 A A -1.0457
9 H A -1.4008
10 R A 0.0000
11 F A 0.0000
12 K A -2.7695
13 D A -2.9017
14 L A -2.0588
15 G A -2.2494
16 E A -3.1903
17 E A -2.9987
18 H A -2.0213
19 F A 0.0000
20 K A -2.0145
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 -0.4871
30 Y A 0.0000
31 L A 0.0000
32 Q A -1.2345
33 Q A -1.0751
34 C A 0.0000
35 P A -1.4184
36 F A 0.0000
37 D A -3.1841
38 E A -2.8811
39 H A 0.0000
40 V A 0.0000
41 K A -3.0551
42 L A -1.9435
43 V A 0.0000
44 N A -2.6180
45 E A -3.0495
46 L A 0.0000
47 T A 0.0000
48 E A -2.8921
49 F A -1.2931
50 A A 0.0000
51 K A -1.7419
52 T A -0.8576
53 C A -0.8613
54 V A 0.1291
55 A A -0.2759
56 D A -1.4184
57 E A -2.0838
58 S A -1.4832
59 H A -1.3748
60 A A -1.1664
61 G A -1.2527
62 C A 0.0000
63 E A -3.1432
64 K A -2.4820
65 S A -1.5896
66 L A 0.0000
67 H A -0.6594
68 T A -0.9575
69 L A 0.0000
70 F A 0.0000
71 G A 0.0000
72 D A -1.1017
73 E A -1.2676
74 L A 0.0000
75 C A -1.3452
76 K A -1.7798
77 V A -0.6274
78 A A -0.4387
79 S A -1.2751
80 L A -1.8729
81 R A -3.4816
82 E A -3.1590
83 T A -1.6396
84 Y A -1.4934
85 G A -2.4182
86 D A -3.1516
87 M A 0.0000
88 A A -2.2261
89 D A -2.5884
90 C A 0.0000
91 C A -2.1928
92 E A -3.1884
93 K A -3.7153
94 Q A -3.5124
95 E A -3.7466
96 P A -3.0435
97 E A -3.7486
98 R A -3.6003
99 N A -2.4134
100 E A -2.6593
101 C A -1.8627
102 F A 0.0000
103 L A -0.7300
104 S A -1.2905
105 H A -1.7085
106 K A -2.4050
107 D A -3.0535
108 D A -3.1206
109 S A -1.9667
110 P A -1.8711
111 D A -1.8938
112 L A -0.1300
113 P A -0.6054
114 K A -1.3023
115 L A -0.1309
116 K A -1.5771
117 P A -1.5050
118 D A -1.7678
119 P A 0.0000
120 N A -1.7624
121 T A -1.7649
122 L A 0.0000
123 C A 0.0000
124 D A -3.1386
125 E A -3.1979
126 F A 0.0000
127 K A -3.4309
128 A A -2.4509
129 D A -2.8395
130 E A -3.0859
131 K A -3.2440
132 K A -2.9674
133 F A 0.0000
134 W A -1.6560
135 G A 0.0000
136 K A -2.1478
137 Y A -1.1084
138 L A 0.0000
139 Y A -1.2201
140 E A -1.8250
141 I A 0.0000
142 A A 0.0000
143 R A -1.8267
144 R A -1.2571
145 H A -0.7729
146 P A -0.4826
147 Y A -0.2722
148 F A -0.0024
149 Y A 0.0000
150 A A 0.0000
151 P A 0.0000
152 E A -0.4692
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 -1.5232
159 K A -1.6724
160 Y A -1.0280
161 N A -1.4696
162 G A -1.8342
163 V A -1.3128
164 F A 0.0000
165 Q A -2.5952
166 E A -2.5839
167 C A 0.0000
168 C A -2.2859
169 Q A -2.5341
170 A A -2.6631
171 E A -3.2602
172 D A -3.3081
173 K A -2.5942
174 G A -1.5761
175 A A -0.8543
176 C A -0.8775
177 L A 0.0000
178 L A -0.0807
179 P A -0.5202
180 K A -0.9470
181 I A 0.0000
182 E A -1.2183
183 T A -0.9439
184 M A 0.0000
185 R A -0.9413
186 E A -0.9673
187 K A -0.7075
188 V A -0.2476
189 L A 0.1555
190 T A -0.3085
191 S A 0.0000
192 S A -0.2810
193 A A -0.6740
194 R A -1.1629
195 Q A 0.0000
196 R A -0.9767
197 L A 0.0000
198 R A -1.1324
199 C A 0.0000
200 A A -1.0803
201 S A 0.0000
202 I A -1.8243
203 Q A -2.1993
204 K A -2.3154
205 F A -1.4984
206 G A -2.0314
207 E A -3.2033
208 R A -2.8762
209 A A -1.8580
210 L A 0.0000
211 K A -1.8556
212 A A -1.1223
213 W A -0.2432
214 S A 0.0000
215 V A -0.2212
216 A A 0.0000
217 R A -0.6259
218 L A 0.0000
219 S A 0.0000
220 Q A -1.1441
221 K A -1.7833
222 F A 0.0000
223 P A 0.0000
224 K A -2.2746
225 A A 0.0000
226 E A -1.6719
227 F A -0.1211
228 V A 0.8673
229 E A -0.4695
230 V A 0.0000
231 T A -0.5944
232 K A -1.6864
233 L A 0.0000
234 V A 0.0000
235 T A -1.9526
236 D A -2.6578
237 L A 0.0000
238 T A 0.0000
239 K A -2.8029
240 V A 0.0000
241 H A 0.0000
242 K A -2.2051
243 E A -2.0791
244 C A 0.0000
245 C A 0.0000
246 H A -1.5346
247 G A -1.6144
248 D A -1.3253
249 L A -0.6165
250 L A 0.0000
251 E A -1.1594
252 C A 0.0000
253 A A 0.0000
254 D A -1.6235
255 D A -2.4916
256 R A -1.8252
257 A A -1.6652
258 D A -2.7453
259 L A -1.8116
260 A A 0.0000
261 K A -2.3457
262 Y A -1.5315
263 I A 0.0000
264 C A -2.1178
265 D A -2.5965
266 N A -2.2311
267 Q A -2.4090
268 D A -2.8654
269 T A -2.0222
270 I A 0.0000
271 S A 0.0000
272 S A -2.0580
273 K A -2.2883
274 L A 0.0000
275 K A -3.4454
276 E A -3.4713
277 C A 0.0000
278 C A -2.5637
279 D A -3.0292
280 K A -2.2267
281 P A -0.7230
282 L A 0.0158
283 L A -0.0596
284 E A -0.9120
285 K A -1.3383
286 S A 0.0000
287 H A -0.8602
288 C A -1.3445
289 I A 0.0000
290 A A -1.3444
291 E A -2.4254
292 V A 0.0000
293 E A -2.8293
294 K A -2.1556
295 D A 0.0000
296 A A -0.6509
297 I A -0.3801
298 P A -1.3085
299 E A -2.3083
300 N A -2.1291
301 L A -1.2031
302 P A -0.8961
303 P A -0.7005
304 L A 0.0000
305 T A -1.2876
306 A A -1.3787
307 D A -1.6056
308 F A -1.3090
309 A A 0.0000
310 E A -3.5892
311 D A -3.3125
312 K A -4.1520
313 D A -4.1287
314 V A 0.0000
315 C A -2.9913
316 K A -3.5784
317 N A -2.9562
318 Y A -2.8516
319 Q A -3.3207
320 E A -3.4710
321 A A -2.5828
322 K A -3.3185
323 D A -2.7388
324 A A -1.1446
325 F A 0.0000
326 L A -0.7699
327 G A 0.0000
328 S A 0.0796
329 F A 0.0000
330 L A 0.0000
331 Y A -0.1276
332 E A 0.0000
333 Y A -0.2156
334 S A 0.0000
335 R A -1.0747
336 R A -1.1856
337 H A -1.0573
338 P A -1.2761
339 E A -1.9847
340 Y A -0.8532
341 A A -0.5947
342 V A -0.0102
343 S A 0.0311
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 -1.6448
351 E A -1.7358
352 Y A 0.0000
353 E A -2.1773
354 A A -1.8742
355 T A -1.5485
356 L A 0.0000
357 E A -2.8769
358 E A -3.0127
359 C A -2.1867
360 C A -2.3753
361 A A -2.4825
362 K A -3.7019
363 D A -3.5063
364 D A -3.3953
365 P A -2.8845
366 H A -2.5427
367 A A -1.4877
368 C A 0.4530
369 Y A 1.3610
370 S A 0.3542
371 T A -0.5237
372 V A -0.8951
373 F A -1.0991
374 D A -2.7298
375 K A -2.6827
376 L A 0.0000
377 K A -2.6635
378 H A -2.9579
379 L A -1.9389
380 V A 0.0000
381 D A -2.4459
382 E A -2.5722
383 P A -1.9299
384 Q A -2.7254
385 N A -2.4652
386 L A -1.8203
387 I A 0.0000
388 K A -3.1950
389 Q A -3.0875
390 N A -2.2088
391 C A -2.6150
392 D A -3.7296
393 Q A -2.9683
394 F A -2.4267
395 E A -3.5324
396 K A -3.1076
397 L A -1.4334
398 G A -1.7205
399 E A -1.8703
400 Y A 0.1761
401 G A -0.6793
402 F A 0.0000
403 Q A 0.0000
404 N A -0.9056
405 A A -0.8018
406 L A 0.0000
407 I A 0.0000
408 V A 0.0000
409 R A -1.0357
410 Y A 0.0000
411 T A 0.0000
412 R A -1.2184
413 K A -1.0141
414 V A 0.0000
415 P A 0.0000
416 Q A -0.1586
417 V A 0.0000
418 S A -0.3726
419 T A -0.5421
420 P A -0.6109
421 T A -0.7997
422 L A 0.0000
423 V A 0.0000
424 E A -1.6245
425 V A -0.9759
426 S A 0.0000
427 R A -0.9906
428 S A -0.9727
429 L A 0.0000
430 G A -1.1876
431 K A -1.5042
432 V A 0.0000
433 G A 0.0000
434 T A -1.1373
435 R A -1.4593
436 C A 0.0000
437 C A 0.0000
438 T A -1.1268
439 K A -1.8706
440 P A -2.1367
441 E A -2.7543
442 S A -2.3896
443 E A -2.6122
444 R A -2.4258
445 M A -1.3774
446 P A -0.6462
447 C A -0.9404
448 T A 0.0000
449 E A 0.0000
450 D A -0.4225
451 Y A 0.0000
452 L A 0.0000
453 S A -0.3526
454 L A -0.1249
455 I A 0.0000
456 L A 0.0000
457 N A -0.1080
458 R A -0.3482
459 L A 0.0000
460 C A -0.2452
461 V A -0.0351
462 L A -0.1671
463 H A 0.0000
464 E A -2.1806
465 K A -2.3826
466 T A -1.2602
467 P A -1.2061
468 V A -0.8034
469 S A 0.0000
470 E A -2.7641
471 K A -2.2891
472 V A 0.0000
473 T A -2.0012
474 K A -2.4861
475 C A 0.0000
476 C A -1.0349
477 T A -1.0980
478 E A -1.3091
479 S A -0.8639
480 L A 0.0000
481 V A 0.0000
482 N A -0.7103
483 R A 0.0000
484 R A -0.5933
485 P A -0.4616
486 C A 0.0000
487 F A 0.0000
488 S A -0.4501
489 A A -0.2422
490 L A 0.0000
491 T A -0.6718
492 P A -1.4688
493 D A -1.6025
494 E A -1.9701
495 T A -0.8301
496 Y A 0.1067
497 V A 0.9782
498 P A -0.4785
499 K A -0.9415
500 A A -0.7158
501 F A -1.3015
502 D A -2.4698
503 E A -2.8731
504 K A -2.7747
505 L A -1.3240
506 F A 0.0000
507 T A -1.3893
508 F A 0.0000
509 H A -1.6683
510 A A 0.0000
511 D A -2.0198
512 I A -1.1972
513 C A 0.0000
514 T A -0.9588
515 L A -1.2185
516 P A -1.7902
517 D A -2.4033
518 T A -1.8531
519 E A -2.4699
520 K A -1.8175
521 Q A -1.0417
522 I A -0.6741
523 K A -0.9724
524 K A -0.8321
525 Q A 0.0000
526 T A -0.5093
527 A A 0.0000
528 L A 0.0000
529 V A 0.0000
530 E A -0.5641
531 L A 0.0000
532 L A 0.0000
533 K A 0.0000
534 H A -1.0799
535 K A -1.3983
536 P A 0.0000
537 K A -2.2944
538 A A 0.0000
539 T A -2.2103
540 E A -3.4445
541 E A -3.2876
542 Q A -2.3672
543 L A 0.0000
544 K A -3.0778
545 T A -2.2360
546 V A 0.0000
547 M A -1.5234
548 E A -2.0582
549 N A -1.4878
550 F A 0.0000
551 V A -0.6260
552 A A -1.1000
553 F A 0.0000
554 V A -0.9609
555 D A -2.0231
556 K A -2.1785
557 C A 0.0000
558 C A -1.1448
559 A A -1.3262
560 A A -2.1270
561 D A -2.8795
562 D A -2.9050
563 K A -2.7314
564 E A -2.6723
565 A A -1.1658
566 C A 0.0000
567 F A -0.7433
568 A A 0.0450
569 V A 0.9935
570 E A -0.6242
571 G A 0.0000
572 P A -0.6291
573 K A -1.2493
574 L A 0.0000
575 V A 0.0000
576 V A 0.4966
577 S A -0.1785
578 T A 0.0000
579 Q A -0.7451
580 T A -0.1024
581 A A -0.3727
582 L A 0.0000
583 A A -0.5728
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Laboratory of Theory of Biopolymers 2018