Project name: 50M2start

Status: done

Started: 2024-06-18 09:24:26
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                                          (00:10:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:10:49)
Show buried residues

Minimal score value
-4.2212
Maximal score value
1.2093
Average score
-1.1366
Total score value
-661.4756

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 -2.7025
2 T A -1.6531
3 H A -2.2118
4 K A -2.2909
5 S A -2.3607
6 E A -2.1238
7 I A 0.0000
8 A A 0.0000
9 H A -2.5105
10 R A -2.3759
11 F A 0.0000
12 K A -3.5705
13 D A -3.0904
14 L A -2.0843
15 G A -2.5040
16 E A -3.7994
17 E A -3.3576
18 H A -2.0503
19 F A 0.0000
20 K A -2.1839
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 -0.7634
34 C A 0.0000
35 P A -0.7986
36 F A -1.3393
37 D A -2.5433
38 E A -2.3360
39 H A 0.0000
40 V A -1.8528
41 K A -2.8006
42 L A 0.0000
43 V A 0.0000
44 N A -2.5281
45 E A -3.3167
46 L A 0.0000
47 T A -2.8419
48 E A -3.2570
49 F A -1.5291
50 A A 0.0000
51 K A -2.8313
52 T A -1.4498
53 C A 0.0000
54 V A -1.6618
55 A A -1.4771
56 D A -2.5916
57 E A -2.9041
58 S A -2.0542
59 H A -2.0573
60 A A -1.2925
61 G A -1.1859
62 C A 0.0000
63 E A -3.0172
64 K A -2.3065
65 S A -1.5207
66 L A 0.0000
67 H A -0.7108
68 T A -1.0064
69 L A 0.0000
70 F A 0.0000
71 G A 0.0000
72 D A -1.2330
73 E A -1.5723
74 L A 0.0000
75 C A -1.1524
76 K A -1.7976
77 V A -1.2921
78 A A -1.1399
79 S A 0.0000
80 L A 0.0000
81 R A -3.3474
82 E A -2.4641
83 T A -1.0829
84 Y A -0.6013
85 G A -1.7722
86 D A -3.1807
87 M A 0.0000
88 A A -2.4796
89 D A -3.2756
90 C A 0.0000
91 C A -2.6364
92 E A -3.6291
93 K A -4.2212
94 Q A -3.4118
95 E A -2.5335
96 P A -2.4290
97 E A -3.5799
98 R A 0.0000
99 N A -2.0412
100 E A -2.7825
101 C A -2.1479
102 F A 0.0000
103 L A -0.5217
104 S A -0.6720
105 H A -0.8285
106 K A 0.0000
107 D A -1.0730
108 D A 0.0000
109 S A -1.1269
110 P A -1.3548
111 D A -2.1512
112 L A -1.1147
113 P A -1.0330
114 K A -1.5210
115 L A -0.1768
116 K A -1.3187
117 P A -1.0189
118 D A -1.3902
119 P A -1.5021
120 N A -2.5793
121 T A -1.8727
122 L A -1.3950
123 C A 0.0000
124 D A -3.2162
125 E A -2.6817
126 F A -2.9210
127 K A -2.9575
128 A A -2.4014
129 D A -2.9723
130 E A -3.7049
131 K A -3.3836
132 K A -2.7504
133 F A 0.0000
134 W A -1.8092
135 G A -1.7189
136 K A -1.2018
137 Y A -0.6833
138 L A 0.0000
139 Y A 0.0000
140 E A -1.2440
141 I A 0.0000
142 A A 0.0000
143 R A -0.9361
144 R A -1.3693
145 H A -0.6032
146 P A 0.0000
147 Y A -0.3014
148 F A 0.0000
149 Y A 0.0000
150 A A 0.0000
151 P A 0.0000
152 E A -0.3821
153 L A 0.0000
154 L A 0.0000
155 Y A -0.5981
156 Y A 0.0000
157 A A 0.0000
158 N A -1.6507
159 K A -1.5906
160 Y A 0.0000
161 N A -1.6009
162 G A -1.7868
163 V A 0.0000
164 F A 0.0000
165 Q A -2.3278
166 E A -2.6102
167 C A 0.0000
168 C A 0.0000
169 Q A -2.3227
170 A A -2.2649
171 E A -3.1081
172 D A -3.0414
173 K A -2.1223
174 G A -1.1649
175 A A -0.3739
176 C A -0.5891
177 L A 0.0000
178 L A -0.6050
179 P A -0.9122
180 K A -1.6902
181 I A -1.2141
182 E A -1.7482
183 T A -1.8387
184 M A 0.0000
185 R A -2.1233
186 E A -2.6252
187 K A -2.1172
188 V A 0.0000
189 L A -0.5578
190 T A -0.7359
191 S A -0.6848
192 S A 0.0000
193 A A 0.0000
194 R A -0.7420
195 Q A 0.0000
196 R A -0.5774
197 L A 0.0000
198 R A -0.9358
199 C A -1.1789
200 A A -1.0248
201 S A 0.0000
202 I A -1.6720
203 Q A -1.9744
204 K A -2.0268
205 F A -0.9394
206 G A -1.5346
207 E A -2.7149
208 R A -2.4540
209 A A -1.2827
210 L A 0.0000
211 K A -1.9180
212 A A -0.9028
213 W A -0.4809
214 S A -0.5167
215 V A 0.0000
216 A A 0.0000
217 R A -0.8327
218 L A 0.0000
219 S A 0.0000
220 Q A 0.0000
221 K A -2.0214
222 F A 0.0000
223 P A 0.0000
224 K A -1.6930
225 A A 0.0000
226 E A -1.4060
227 F A 0.0134
228 V A 1.0015
229 E A -0.2810
230 V A 0.0000
231 T A -0.4058
232 K A -0.8167
233 L A 0.0000
234 V A 0.0000
235 T A -1.6711
236 D A -1.8953
237 L A -1.2476
238 T A 0.0000
239 K A -2.6627
240 V A 0.0000
241 H A -1.4668
242 K A -2.2511
243 E A -1.7812
244 C A 0.0000
245 C A -1.0087
246 H A -1.3815
247 G A -0.9191
248 D A -1.0963
249 L A 0.0000
250 L A 0.0000
251 E A -1.0647
252 C A 0.0000
253 A A 0.0000
254 D A -1.7096
255 D A -2.3316
256 R A 0.0000
257 A A -1.4867
258 D A -2.6590
259 L A 0.0000
260 A A 0.0000
261 K A -2.5051
262 Y A -1.5305
263 I A 0.0000
264 C A -2.0903
265 D A -2.6694
266 N A -2.8244
267 Q A 0.0000
268 D A -2.6548
269 T A -1.6601
270 I A -1.5495
271 S A 0.0000
272 S A -2.2399
273 K A -3.0756
274 L A 0.0000
275 K A -3.8171
276 E A -3.9125
277 C A 0.0000
278 C A -2.5494
279 D A -3.2423
280 K A -2.4659
281 P A -0.8320
282 L A -0.0251
283 L A -0.0679
284 E A -1.0123
285 K A -1.6364
286 S A 0.0000
287 H A -0.7032
288 C A -1.3528
289 I A 0.0000
290 A A -0.8583
291 E A -2.0903
292 V A 0.0000
293 E A -3.4661
294 K A -2.9720
295 D A -1.7719
296 A A -0.3299
297 I A 0.4264
298 P A -0.8072
299 E A -2.0167
300 N A -1.6508
301 L A -0.4295
302 P A -0.5795
303 P A -0.4505
304 L A 0.0000
305 T A -0.9116
306 A A -0.8485
307 D A -1.3642
308 F A -1.3997
309 A A 0.0000
310 E A -2.8060
311 D A -2.8724
312 K A -3.8694
313 D A -3.8756
314 V A 0.0000
315 C A 0.0000
316 K A -4.1393
317 N A -3.9662
318 Y A 0.0000
319 Q A -3.8105
320 E A -3.6775
321 A A -2.7237
322 K A -3.2245
323 D A -2.6710
324 A A -1.5756
325 F A 0.0000
326 L A -0.9340
327 G A -0.5505
328 S A -0.4115
329 F A 0.0000
330 L A 0.0000
331 Y A 0.0000
332 E A -0.3917
333 Y A 0.0000
334 S A 0.0000
335 R A -0.3301
336 R A -0.4207
337 H A -0.3358
338 P A 0.0000
339 E A -1.2751
340 Y A 0.0000
341 A A 0.0000
342 V A 0.0398
343 S A 0.0130
344 V A 0.0000
345 L A 0.0000
346 L A 0.0000
347 R A -0.7388
348 L A 0.0000
349 A A 0.0000
350 K A -1.6594
351 E A -1.3471
352 Y A 0.0000
353 E A -1.8435
354 A A -1.4611
355 T A -1.1868
356 L A 0.0000
357 E A -2.4391
358 E A -2.4296
359 C A -1.9241
360 C A -0.9473
361 A A -1.4572
362 K A -2.6967
363 D A -2.8316
364 D A -2.2635
365 P A -1.8739
366 H A -1.7206
367 A A -1.0200
368 C A -1.1296
369 Y A 0.0000
370 S A -0.9947
371 T A -0.7760
372 V A -0.9424
373 F A 0.0000
374 D A -2.8938
375 K A -2.7645
376 L A 0.0000
377 K A -3.3915
378 H A -3.2348
379 L A -2.1220
380 V A 0.0000
381 D A -3.2035
382 E A -2.0337
383 P A 0.0000
384 Q A -2.2074
385 N A -2.3389
386 L A -0.9487
387 I A 0.0000
388 K A -2.6394
389 Q A -1.9029
390 N A -1.5891
391 C A 0.0000
392 D A -2.4527
393 Q A 0.0000
394 F A -1.4346
395 E A -2.7242
396 K A -2.5709
397 L A -0.9036
398 G A -0.6484
399 E A -0.2779
400 Y A 0.9098
401 G A -0.1333
402 F A 0.0000
403 Q A 0.0000
404 N A -0.3581
405 A A 0.0000
406 L A 0.0000
407 I A 0.0000
408 V A 0.0000
409 R A -0.8689
410 Y A -0.4541
411 T A 0.0000
412 R A -1.9024
413 K A -1.5460
414 V A -0.8069
415 P A 0.0000
416 Q A -0.6111
417 V A -0.1095
418 S A -0.2932
419 T A 0.0000
420 P A -0.7730
421 T A -0.8878
422 L A 0.0000
423 V A 0.0000
424 E A -1.9000
425 V A -0.8402
426 S A 0.0000
427 R A -1.1171
428 S A -0.7109
429 L A -0.5113
430 G A 0.0000
431 K A -1.5440
432 V A -0.9158
433 G A 0.0000
434 T A -1.3084
435 R A -2.4615
436 C A 0.0000
437 C A -1.8866
438 T A -1.7610
439 K A -2.7042
440 P A -2.2597
441 E A -3.4130
442 S A -2.3568
443 E A -2.9423
444 R A -2.1930
445 M A 0.0000
446 P A -0.5040
447 C A -0.3903
448 T A -0.1048
449 E A 0.0000
450 D A -0.4165
451 Y A 0.0519
452 L A 0.0000
453 S A -0.2696
454 L A 0.0000
455 I A 0.0000
456 L A 0.0000
457 N A 0.0000
458 R A -1.2475
459 L A 0.0000
460 C A -1.1377
461 V A 0.0000
462 L A -1.1964
463 H A -1.7932
464 E A -2.8234
465 K A -2.6850
466 T A -1.4525
467 P A -1.2675
468 V A -1.1681
469 S A -1.3712
470 E A -2.5280
471 K A -1.9437
472 V A 0.0000
473 T A -1.5524
474 K A -2.1815
475 C A 0.0000
476 C A 0.0000
477 T A -1.0880
478 E A -1.0360
479 S A -0.4243
480 L A 0.1220
481 V A -0.0856
482 N A -0.2910
483 R A 0.0000
484 R A 0.0000
485 P A -0.0100
486 C A -0.1624
487 F A 0.0475
488 S A 0.1037
489 A A 0.1878
490 L A -0.1755
491 T A -0.6537
492 P A -1.2852
493 D A -1.7522
494 E A -2.1767
495 T A -0.6732
496 Y A -0.0676
497 V A 0.9758
498 P A -0.5431
499 K A -1.4522
500 A A -1.0191
501 F A -1.5031
502 D A -2.7023
503 E A -2.5167
504 K A -2.5036
505 L A -1.3697
506 F A 0.0000
507 T A -0.9415
508 F A -1.2423
509 H A -1.9752
510 A A -2.0813
511 D A -2.0767
512 I A 0.0000
513 C A -1.0214
514 T A -0.7316
515 L A -1.1046
516 P A 0.0000
517 D A -2.1368
518 T A -1.3207
519 E A -1.1707
520 K A -1.1947
521 Q A -0.8223
522 I A -0.8043
523 K A -1.1044
524 K A -0.5012
525 Q A 0.0000
526 T A -0.3895
527 A A 0.0000
528 L A 0.0000
529 V A 0.0000
530 E A -0.9557
531 L A 0.0000
532 L A 0.0000
533 K A -1.1414
534 H A -1.7419
535 K A -2.1298
536 P A 0.0000
537 K A -2.5962
538 A A 0.0000
539 T A -1.5842
540 E A -1.8141
541 E A -2.5691
542 Q A -2.0369
543 L A 0.0000
544 K A -2.5920
545 T A -2.0676
546 V A 0.0000
547 M A -1.7524
548 E A -2.6090
549 N A -2.1193
550 F A 0.0000
551 V A -1.2225
552 A A -1.4554
553 F A 0.0000
554 V A 0.0000
555 D A -2.4519
556 K A -2.6363
557 C A 0.0000
558 C A -2.0042
559 A A -1.6003
560 A A -2.1696
561 D A -2.7564
562 D A -2.9168
563 K A -3.0364
564 E A -2.5299
565 A A -1.2796
566 C A -1.2349
567 F A 0.0000
568 A A -0.1545
569 V A 0.7666
570 E A -1.0093
571 G A 0.0000
572 P A -1.1644
573 K A -1.2475
574 L A -0.4444
575 V A -0.1821
576 V A 1.2093
577 S A 0.1694
578 T A 0.0000
579 Q A -0.1973
580 T A -0.0199
581 A A -0.6800
582 L A 0.0000
Download PDB file
View in 3Dmol
Play the video

Laboratory of Theory of Biopolymers 2018