Project name: 100M2start

Status: done

Started: 2024-06-18 09:24:44
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                                          (00:10:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:10:19)
Show buried residues

Minimal score value
-3.7861
Maximal score value
1.259
Average score
-1.0977
Total score value
-638.8588

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 -2.2256
2 T A -2.0360
3 H A -2.8117
4 K A -3.1382
5 S A 0.0000
6 E A -1.8447
7 I A 0.0000
8 A A 0.0000
9 H A -2.1040
10 R A 0.0000
11 F A 0.0000
12 K A -3.2709
13 D A -2.7763
14 L A -1.7292
15 G A -2.1188
16 E A -2.8904
17 E A -2.4450
18 H A -1.2303
19 F A 0.0000
20 K A -1.4377
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 -0.6045
34 C A 0.0000
35 P A -0.9383
36 F A 0.0000
37 D A -2.5300
38 E A -2.0829
39 H A 0.0000
40 V A -2.0235
41 K A -2.8111
42 L A 0.0000
43 V A 0.0000
44 N A -2.5057
45 E A -2.8563
46 L A 0.0000
47 T A 0.0000
48 E A -2.6471
49 F A -0.9821
50 A A 0.0000
51 K A -2.2299
52 T A -0.8924
53 C A 0.0000
54 V A -1.6729
55 A A -1.2951
56 D A -2.7835
57 E A -3.4062
58 S A -2.5933
59 H A -2.0995
60 A A -1.8953
61 G A -1.3551
62 C A 0.0000
63 E A -2.6578
64 K A -1.6438
65 S A -1.1789
66 L A -0.6676
67 H A -1.2722
68 T A -1.3743
69 L A 0.0000
70 F A 0.0000
71 G A 0.0000
72 D A -2.3875
73 E A -1.4877
74 L A 0.0000
75 C A -1.3161
76 K A -2.0029
77 V A 0.0000
78 A A -0.8220
79 S A -1.1567
80 L A -1.7297
81 R A -2.7014
82 E A -1.6433
83 T A -0.4306
84 Y A 0.4182
85 G A -0.9978
86 D A -2.4077
87 M A 0.0000
88 A A 0.0000
89 D A -3.0599
90 C A 0.0000
91 C A -2.5444
92 E A -3.1922
93 K A -3.7861
94 Q A -3.5965
95 E A -3.7761
96 P A -3.0492
97 E A -3.5611
98 R A -3.5426
99 N A -2.5038
100 E A -2.6792
101 C A -2.0271
102 F A 0.0000
103 L A -0.5816
104 S A -0.7290
105 H A -1.0054
106 K A -0.7076
107 D A -1.0018
108 D A 0.0000
109 S A -0.8688
110 P A -1.2987
111 D A -1.9985
112 L A -1.0959
113 P A -1.0306
114 K A -1.4339
115 L A -0.6859
116 K A -1.9345
117 P A -1.6236
118 D A -2.3287
119 P A -2.0368
120 N A -2.3538
121 T A -2.2448
122 L A -1.8451
123 C A 0.0000
124 D A -3.4245
125 E A -3.4165
126 F A -3.0240
127 K A -3.1554
128 A A -2.6500
129 D A -3.2769
130 E A -3.0827
131 K A -2.9470
132 K A -2.8575
133 F A 0.0000
134 W A 0.0000
135 G A 0.0000
136 K A -1.6587
137 Y A -0.6604
138 L A 0.0000
139 Y A 0.0000
140 E A -0.6220
141 I A 0.0000
142 A A 0.0000
143 R A -0.6651
144 R A -0.8675
145 H A 0.0000
146 P A 0.0000
147 Y A -0.3457
148 F A 0.0000
149 Y A -0.2446
150 A A 0.0000
151 P A 0.0000
152 E A -0.3229
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 -1.2626
159 K A -1.4171
160 Y A -0.8849
161 N A 0.0000
162 G A -1.6710
163 V A 0.0000
164 F A 0.0000
165 Q A -2.2981
166 E A -2.6847
167 C A 0.0000
168 C A -2.5438
169 Q A -2.4551
170 A A -2.6495
171 E A -3.1360
172 D A -3.1078
173 K A -2.6309
174 G A -1.4278
175 A A -0.5004
176 C A -0.8278
177 L A 0.0000
178 L A -0.8262
179 P A -1.1918
180 K A -1.5414
181 I A -1.0348
182 E A -1.5184
183 T A -0.9938
184 M A -0.9472
185 R A -1.0814
186 E A -0.8396
187 K A -0.9051
188 V A 0.0000
189 L A -0.0040
190 T A -0.4413
191 S A -0.5894
192 S A 0.0000
193 A A -0.7468
194 R A -1.4362
195 Q A 0.0000
196 R A -0.9429
197 L A 0.0000
198 R A -1.2838
199 C A -1.3702
200 A A -1.2817
201 S A 0.0000
202 I A -1.8040
203 Q A -2.1403
204 K A -2.3493
205 F A -1.3828
206 G A -1.8770
207 E A -2.8342
208 R A -2.7192
209 A A 0.0000
210 L A 0.0000
211 K A -1.8207
212 A A 0.0000
213 W A -0.5723
214 S A -0.5288
215 V A 0.0000
216 A A 0.0000
217 R A -0.7020
218 L A -0.3789
219 S A 0.0000
220 Q A 0.0000
221 K A 0.0000
222 F A 0.0000
223 P A 0.0000
224 K A -1.5897
225 A A 0.0000
226 E A -1.5734
227 F A -0.2172
228 V A 0.8760
229 E A -0.5731
230 V A 0.0000
231 T A -0.4310
232 K A -0.8161
233 L A 0.0000
234 V A 0.0000
235 T A -1.3436
236 D A -1.5066
237 L A -0.7835
238 T A 0.0000
239 K A -1.6646
240 V A 0.0000
241 H A -0.9396
242 K A -1.7562
243 E A -1.6061
244 C A 0.0000
245 C A -1.1135
246 H A -1.4176
247 G A -1.0537
248 D A -1.4471
249 L A 0.0000
250 L A 0.0000
251 E A -1.6338
252 C A 0.0000
253 A A -1.1168
254 D A -1.8310
255 D A -1.8229
256 R A 0.0000
257 A A -1.1503
258 D A -2.3786
259 L A 0.0000
260 A A 0.0000
261 K A -2.5984
262 Y A -1.6115
263 I A 0.0000
264 C A -2.0629
265 D A -2.9049
266 N A -3.0338
267 Q A 0.0000
268 D A -2.8230
269 T A -2.0259
270 I A 0.0000
271 S A 0.0000
272 S A -2.1514
273 K A -2.5863
274 L A 0.0000
275 K A -3.7358
276 E A -3.7050
277 C A 0.0000
278 C A -2.4174
279 D A -3.2102
280 K A -2.5078
281 P A -0.7064
282 L A 0.7895
283 L A 0.2323
284 E A -0.7026
285 K A -1.3840
286 S A 0.0000
287 H A -0.5724
288 C A -1.1312
289 I A -0.9977
290 A A -0.8672
291 E A -1.9400
292 V A 0.0000
293 E A -2.8573
294 K A -1.8372
295 D A -1.0645
296 A A -0.0502
297 I A 0.2828
298 P A -1.0146
299 E A -2.2486
300 N A -1.9323
301 L A -1.0459
302 P A -0.9058
303 P A -0.6486
304 L A 0.0000
305 T A -0.7898
306 A A -0.9216
307 D A -1.6409
308 F A 0.0000
309 A A -1.7632
310 E A -2.9264
311 D A -3.1327
312 K A -3.4812
313 D A -2.9855
314 V A 0.0000
315 C A 0.0000
316 K A -3.7765
317 N A -3.4111
318 Y A 0.0000
319 Q A -3.5219
320 E A -3.6094
321 A A -2.7628
322 K A -2.9340
323 D A -2.7949
324 A A -1.6047
325 F A 0.0000
326 L A -0.9590
327 G A -0.5962
328 S A -0.0137
329 F A 0.0000
330 L A 0.0000
331 Y A 0.0000
332 E A -0.4220
333 Y A 0.0000
334 S A 0.0000
335 R A -0.5466
336 R A -0.4647
337 H A -0.7424
338 P A -1.0290
339 E A -2.1280
340 Y A -1.0075
341 A A -0.8531
342 V A 0.0000
343 S A -0.3805
344 V A 0.0000
345 L A 0.0000
346 L A 0.0000
347 R A -0.7652
348 L A 0.0000
349 A A 0.0000
350 K A -1.3997
351 E A -1.6937
352 Y A 0.0000
353 E A -1.8646
354 A A -1.6101
355 T A -1.6952
356 L A 0.0000
357 E A -2.7336
358 E A -2.6473
359 C A -1.8677
360 C A -1.0571
361 A A -1.5163
362 K A -2.7918
363 D A -2.8738
364 D A -2.1999
365 P A -1.5974
366 H A -1.7438
367 A A -1.0628
368 C A -1.0339
369 Y A 0.0000
370 S A -1.1551
371 T A -1.0714
372 V A 0.0000
373 F A 0.0000
374 D A -3.1859
375 K A -3.1488
376 L A 0.0000
377 K A -3.3493
378 H A -2.8612
379 L A -1.6327
380 V A -1.5017
381 D A -2.9347
382 E A -1.8190
383 P A 0.0000
384 Q A -2.1132
385 N A -2.6373
386 L A 0.0000
387 I A 0.0000
388 K A -3.1328
389 Q A -2.6485
390 N A -2.1287
391 C A -2.2949
392 D A -3.1346
393 Q A 0.0000
394 F A 0.0000
395 E A -3.2266
396 K A -2.9130
397 L A -1.3539
398 G A -0.9183
399 E A -0.7672
400 Y A 0.8532
401 G A -0.2197
402 F A 0.0000
403 Q A -0.2002
404 N A -0.5396
405 A A 0.0000
406 L A 0.0000
407 I A 0.0000
408 V A 0.0000
409 R A -0.7706
410 Y A -0.2787
411 T A 0.0000
412 R A -1.6469
413 K A -1.0132
414 V A 0.0000
415 P A 0.0000
416 Q A -0.8048
417 V A 0.0000
418 S A -0.3467
419 T A -0.5976
420 P A -0.4704
421 T A -0.4367
422 L A 0.0000
423 V A 0.0000
424 E A -0.4800
425 V A 0.0000
426 S A 0.0000
427 R A -0.5554
428 S A 0.0000
429 L A 0.0000
430 G A 0.0000
431 K A -0.7964
432 V A 0.0000
433 G A -0.7763
434 T A -1.4275
435 R A -2.1022
436 C A -1.4833
437 C A -1.1841
438 T A -1.4608
439 K A -2.3647
440 P A -1.7593
441 E A -1.9039
442 S A -1.8214
443 E A -2.3315
444 R A 0.0000
445 M A 0.0000
446 P A -0.9822
447 C A -0.6705
448 T A 0.0000
449 E A 0.0000
450 D A -1.3023
451 Y A -0.7767
452 L A 0.0000
453 S A -0.6534
454 L A 0.0000
455 I A 0.0000
456 L A 0.0000
457 N A 0.0000
458 R A -0.5600
459 L A 0.0000
460 C A -0.9283
461 V A -0.9686
462 L A -0.9612
463 H A -1.5401
464 E A -2.4938
465 K A -2.2738
466 T A -1.2479
467 P A -1.1350
468 V A -0.9205
469 S A -1.3518
470 E A -2.3970
471 K A -1.7075
472 V A 0.0000
473 T A -1.7088
474 K A -2.3646
475 C A 0.0000
476 C A 0.0000
477 T A -1.3736
478 E A -1.5377
479 S A -1.0056
480 L A 0.0000
481 V A 0.0000
482 N A -0.6059
483 R A 0.0000
484 R A 0.0000
485 P A -0.0790
486 C A -0.3123
487 F A 0.0000
488 S A -0.0556
489 A A 0.1222
490 L A -0.0072
491 T A -0.5445
492 P A -1.3089
493 D A -1.2911
494 E A -1.8017
495 T A -0.4861
496 Y A 0.1483
497 V A 0.9233
498 P A -0.6273
499 K A -1.9662
500 A A -1.4620
501 F A -2.0055
502 D A -3.2899
503 E A -3.4791
504 K A -2.8642
505 L A -1.7405
506 F A 0.0000
507 T A -1.0859
508 F A -1.0858
509 H A -1.7079
510 A A -1.6287
511 D A -1.3529
512 I A 0.0000
513 C A -0.8428
514 T A -0.7952
515 L A 0.0000
516 P A 0.0000
517 D A -2.5084
518 T A -1.3473
519 E A 0.0000
520 K A -1.5643
521 Q A -1.5157
522 I A -0.8682
523 K A -1.2343
524 K A 0.0000
525 Q A 0.0000
526 T A -0.6533
527 A A -0.4824
528 L A 0.0000
529 V A 0.0000
530 E A -1.7101
531 L A 0.0000
532 L A 0.0000
533 K A -1.5587
534 H A -1.9248
535 K A -1.9392
536 P A 0.0000
537 K A -2.2531
538 A A 0.0000
539 T A -1.7349
540 E A 0.0000
541 E A -2.7976
542 Q A -2.4124
543 L A 0.0000
544 K A -2.6458
545 T A -2.0438
546 V A -1.6932
547 M A 0.0000
548 E A -2.5590
549 N A -2.0510
550 F A 0.0000
551 V A -1.4218
552 A A -1.6061
553 F A 0.0000
554 V A 0.0000
555 D A -2.3593
556 K A -2.3438
557 C A 0.0000
558 C A -1.5107
559 A A -1.3628
560 A A -2.1158
561 D A -2.8878
562 D A -3.2572
563 K A -2.7408
564 E A -2.5988
565 A A -1.3825
566 C A -1.0104
567 F A 0.0000
568 A A -0.1278
569 V A 0.9143
570 E A -0.2945
571 G A 0.0000
572 P A -0.6904
573 K A -0.9994
574 L A -0.2980
575 V A -0.1460
576 V A 1.2590
577 S A 0.2175
578 T A 0.0000
579 Q A -0.6206
580 T A -0.1665
581 A A 0.0000
582 L A 0.0000
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Laboratory of Theory of Biopolymers 2018