Project name: NOTCH3_C183R_3D

Status: done

Started: 2026-04-27 05:53:16
Settings
Chain sequence(s) A: MGPGARGRRRRRRPMSPPPPPPPVRALPLLLLLAGPGAAAPPCLDGSPCANGGRCTQLPSREAACLCPPGWVGERCQLEDPCHSGPCAGRGVCQSSVVAGTARFSCRCPRGFRGPDCSLPDPCLSSPCAHGARCSVGPDGRFLCSCPPGYQGRSCRSDVDECRVGEPCRHGGTCLNTPGSFRRQCPAGYTGPLCENPAVPCAPSPCRNGGTCRQSGDLTYDCACLPGFEGQNCEVNVDDCPGHRCLNGGTCVDGVNTYNCQCPPEWTGQFCTEDVDECQLQPNACHNGGTCFNTLGGHSCVCVNGWTGESCSQNIDDCATAVCFHGATCHDRVASFYCACPMGKTGLLCHLDDACVSNPCHEDAICDTNPVNGRAICTCPPGFTGGACDQDVDECSIGANPCEHLGRCVNTQGSFLCQCGRGYTGPRCETDVNECLSGPCRNQATCLDRIGQFTCICMAGFTGTYCEVDIDECQSSPCVNGGVCKDRVNGFSCTCPSGFSGSTCQLDVDECASTPCRNGAKCVDQPDGYECRCAEGFEGTLCDRNVDDCSPDPCHHGRCVDGIASFSCACAPGYTGTRCESQVDECRSQPCRHGGKCLDLVDKYLCRCPSGTTGVNCEVNIDDCASNPCTFGVCRDGINRYDCVCQPGFTGPLCNVEINECASSPCGEGGSCVDGENGFRCLCPPGSLPPLCLPPSHPCAHEPCSHGICYDAPGGFRCVCEPGWSGPRCSQSLARDACESQPCRAGGTCSSDGMGFHCTCPPGVQGRQCELLSPCTPNPCEHGGRCESAPGQLPVCSCPQGWQGPRCQQDVDECAGPAPCGPHGICTNLAGSFSCTCHGGYTGPSCDQDINDCDPNPCLNGGSCQDGVGSFSCSCLPGFAGPRCARDVDECLSNPCGPGTCTDHVASFTCTCPPGYGGFHCEQDLPDCSPSSCFNGGTCVDGVNSFSCLCRPGYTGAHCQHEADPCLSRPCLHGGVCSAAHPGFRCTCLESFTGPQCQTLVDWCSRQPCQNGGRCVQTGAYCLCPPGWSGRLCDIRSLPCREAAAQIGVRLEQLCQAGGQCVDEDSSHYCVCPEGRTGSHCEQEVDPCLAQPCQHGGTCRGYMGGYMCECLPGYNGDNCEDDVDECASQPCQHGGSCIDLVARYLCSCPPGTLGVLCEINEDDCGPGPPLDSGPRCLHNGTCVDLVGGFRCTCPPGYTGLRCEADINECRSGACHAAHTRDCLQDPGGGFRCLCHAGFSGPRCQTVLSPCESQPCQHGGQCRPSPGPGGGLTFTCHCAQPFWGPRCERVARSCRELQCPVGVPCQQTPRGPRCACPPGLSGPSCRSFPGSPPGASNASCAAAPCLHGGSCRPAPLAPFFRCACAQGWTGPRCEAPAAAPEVSEEPRCPRAACQAKRGDQRCDRECNSPGCGWDGGDCSLSVGDPWRQCEALQCWRLFNNSRCDPACSSPACLYDNFDCHAGGRERTCNPVYEKYCADHFADGRCDQGCNTEECGWDGLDCASEVPALLARGVLVLTVLLPPEELLRSSADFLQRLSAILRTSLRFRLDAHGQAMVFPYHRPSPGSEPRARRELAPEVIGSVVMLEIDNRLCLQSPENDHCFPDAQSAADYLGALSAVERLDFPYPLRDVRGEPLEPPEPSVPLLPLLVAGAVLLLVILVLGVMVARRKREHSTLWFPEGFSLHKDVASGHKGRREPVGQDALGMKNMAKGESLMGEVATDWMDTECPEAKRLKVEEPGMGAEEAVDCRQWTQHHLVAADIRVAPAMALTPPQGDADADGMDVNVRGPDGFTPLMLASFCGGALEPMPTEEDEADDTSASIISDLICQGAQLGARTDRTGETALHLAARYARADAAKRLLDAGADTNAQDHSGRTPLHTAVTADAQGVFQILIRNRSTDLDARMADGSTALILAARLAVEGMVEELIASHADVNAVDELGKSALHWAAAVNNVEATLALLKNGANKDMQDSKEETPLFLAAREGSYEAAKLLLDHFANREITDHLDRLPRDVAQERLHQDIVRLLDQPSGPRSPPGPHGLGPLLCPPGAFLPGLKAAQSGSKKSRRPPGKAGLGPQGPRGRGKKLTLACPGPLADSSVTLSPVDSLDSPRPFGGPPASPGGFPLEGPYAAATATAVSLAQLGGPGRAGLGRQPPGGCVLSLGLLNPVAVPLDWARLPPPAPPGPSFLLPLAPGPQLLNPGTPVSPQERPPPYLAVPGHGEEYPAAGAHSSPPKARFLRVPSEHPYLTPSPESPEHWASPSPPSLSDWSESTPSPATATGAMATTTGALPAQPLPLSVPSSLAQAQTQLGPQPEVTPKRQVLA
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                                        (00:00:04)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:25:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:26:50)
Show buried residues

Minimal score value
-5.1092
Maximal score value
6.055
Average score
-0.7514
Total score value
-1743.9286

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 M A 0.6736
2 G A -0.1009
3 P A -0.7002
4 G A -1.1140
5 A A -1.5475
6 R A -2.9567
7 G A -2.9804
8 R A -4.2075
9 R A -4.7257
10 R A -4.9283
11 R A -4.9040
12 R A -4.2972
13 R A -3.3388
14 P A -1.4155
15 M A 0.0058
16 S A -0.2421
17 P A -0.3553
18 P A -0.5159
19 P A -0.6987
20 P A -0.7017
21 P A -0.4072
22 P A -0.3752
23 P A -0.1181
24 V A 0.8709
25 R A -0.6436
26 A A 0.5286
27 L A 1.7937
28 P A 1.7085
29 L A 3.2923
30 L A 3.8809
31 L A 3.9523
32 L A 3.7268
33 L A 2.8419
34 A A 1.1708
35 G A 0.0016
36 P A -0.4558
37 G A -0.6348
38 A A -0.3083
39 A A -0.6522
40 A A -0.6955
41 P A -0.4242
42 P A -0.7448
43 C A -0.4829
44 L A 0.4382
45 D A -1.2819
46 G A -0.9237
47 S A -1.1993
48 P A -1.2329
49 C A 0.0000
50 A A -1.4981
51 N A -1.4589
52 G A -1.0888
53 G A 0.0000
54 R A -1.6923
55 C A 0.0000
56 T A -0.4989
57 Q A -1.3138
58 L A -0.9235
59 P A -1.1159
60 S A -1.6612
61 R A -2.8558
62 E A -2.7578
63 A A -1.7098
64 A A -1.2128
65 C A -0.9648
66 L A 0.4944
67 C A -0.2340
68 P A -0.1480
69 P A -0.4332
70 G A -0.9763
71 W A -0.8569
72 V A -0.8889
73 G A -1.1686
74 E A -2.3832
75 R A -2.7781
76 C A 0.0000
77 Q A -1.8791
78 L A -1.5465
79 E A -2.2699
80 D A -1.5347
81 P A -1.3216
82 C A -0.8896
83 H A -1.5684
84 S A -1.1453
85 G A -0.8577
86 P A -0.5701
87 C A -0.7191
88 A A -0.5109
89 G A -0.9466
90 R A -1.6428
91 G A -1.0080
92 V A 0.4804
93 C A -0.1063
94 Q A -0.5565
95 S A -0.3355
96 S A 0.0674
97 V A 0.8363
98 V A 1.6490
99 A A 0.6617
100 G A -0.1494
101 T A -0.0656
102 A A 0.0000
103 R A -1.2985
104 F A -0.6235
105 S A -0.7145
106 C A -0.8194
107 R A -1.6465
108 C A -1.0516
109 P A -1.2428
110 R A -1.8800
111 G A -0.5508
112 F A -0.2767
113 R A -0.6255
114 G A -0.5250
115 P A -0.7189
116 D A -0.7409
117 C A 0.0000
118 S A -0.2268
119 L A 0.5382
120 P A 0.0178
121 D A -0.4274
122 P A -0.1322
123 C A -0.0144
124 L A 0.0106
125 S A -0.0882
126 S A -0.3369
127 P A -0.4527
128 C A -1.1157
129 A A -1.5984
130 H A -1.7003
131 G A -1.2714
132 A A -1.5885
133 R A -1.8746
134 C A -0.3982
135 S A -0.2228
136 V A -0.0578
137 G A -0.7181
138 P A -1.2447
139 D A -2.2625
140 G A -1.4988
141 R A -1.8683
142 F A -0.6161
143 L A -0.0361
144 C A -0.7577
145 S A -0.9668
146 C A -1.3487
147 P A -0.8593
148 P A -0.6195
149 G A -0.8925
150 Y A -1.8527
151 Q A -2.3110
152 G A -2.3392
153 R A -2.1766
154 S A -1.8140
155 C A 0.0000
156 R A -2.8846
157 S A -2.2283
158 D A -1.8886
159 V A -1.0366
160 D A -1.0236
161 E A -1.6141
162 C A -1.5327
163 R A -1.8015
164 V A -0.1048
165 G A -1.2287
166 E A -2.5023
167 P A -1.5899
168 C A 0.0000
169 R A -2.7354
170 H A -2.0218
171 G A -1.7225
172 G A -1.7348
173 T A -1.5470
174 C A -1.6198
175 L A -0.6390
176 N A -1.0910
177 T A -0.6692
178 P A -0.9538
179 G A -1.0986
180 S A -0.7923
181 F A -1.0325
182 R A -2.4590
183 R A -2.4949
184 Q A -2.0407
185 C A -1.3865
186 P A -0.7776
187 A A 0.0514
188 G A 0.2643
189 Y A -0.3571
190 T A -0.6702
191 G A -0.7700
192 P A -1.0647
193 L A -1.2338
194 C A 0.0000
195 E A -1.5387
196 N A -1.3357
197 P A -0.1998
198 A A 0.5634
199 V A 1.3529
200 P A 0.0000
201 C A -0.1352
202 A A 0.3608
203 P A 0.0728
204 S A -0.6845
205 P A -0.9996
206 C A 0.0000
207 R A -2.9151
208 N A -1.9527
209 G A -1.2110
210 G A -1.5163
211 T A -1.1561
212 C A -1.8029
213 R A -2.8984
214 Q A -2.3590
215 S A -1.7415
216 G A -1.3970
217 D A -1.0882
218 L A 0.7737
219 T A -0.4717
220 Y A -1.5618
221 D A -2.7019
222 C A -2.0592
223 A A -0.8326
224 C A -0.7789
225 L A 0.1871
226 P A 0.0434
227 G A -0.3671
228 F A -0.9910
229 E A -2.0062
230 G A -1.8149
231 Q A -2.3381
232 N A -2.3513
233 C A 0.0000
234 E A -2.1726
235 V A -0.8506
236 N A -0.6642
237 V A -0.7381
238 D A -1.7479
239 D A -1.9831
240 C A -1.7269
241 P A -1.5021
242 G A -1.3654
243 H A -1.6935
244 R A -2.0551
245 C A -1.1057
246 L A -0.1858
247 N A -0.7913
248 G A -0.6778
249 G A -0.8899
250 T A -0.7292
251 C A -0.9666
252 V A -0.5617
253 D A -1.1244
254 G A -0.3417
255 V A 0.6602
256 N A -0.8235
257 T A -0.7763
258 Y A -1.4082
259 N A -1.8466
260 C A -1.3877
261 Q A -1.4101
262 C A -1.1356
263 P A -0.6517
264 P A -0.5825
265 E A -1.1241
266 W A -1.1281
267 T A -1.4742
268 G A -1.5189
269 Q A -1.9306
270 F A -1.3987
271 C A 0.0000
272 T A -1.2639
273 E A -2.0711
274 D A -1.2769
275 V A -0.8410
276 D A -0.8848
277 E A -0.8339
278 C A -0.7463
279 Q A -1.0732
280 L A -0.0309
281 Q A -1.4592
282 P A -1.4933
283 N A -2.1443
284 A A -1.4335
285 C A 0.0000
286 H A -2.1198
287 N A -1.8018
288 G A -1.1815
289 G A -0.3012
290 T A 0.6022
291 C A 0.4438
292 F A 1.5811
293 N A -0.0037
294 T A 0.4426
295 L A 0.7585
296 G A -0.3649
297 G A -0.1427
298 H A -0.2902
299 S A 0.1617
300 C A 0.6096
301 V A 1.8149
302 C A 0.1249
303 V A -0.4340
304 N A -1.1919
305 G A 0.0000
306 W A -0.7395
307 T A -0.9754
308 G A -1.2806
309 E A -2.0231
310 S A -1.5250
311 C A 0.0000
312 S A -1.6267
313 Q A -1.9419
314 N A -1.3775
315 I A -0.8772
316 D A -2.0999
317 D A -1.1819
318 C A -0.5717
319 A A -0.3631
320 T A -0.0434
321 A A 0.6522
322 V A 1.6593
323 C A 1.2859
324 F A 0.4439
325 H A -1.1114
326 G A -0.6731
327 A A 0.0289
328 T A 0.1378
329 C A 0.3157
330 H A -0.8896
331 D A -1.5152
332 R A -1.3080
333 V A -0.3534
334 A A -0.7474
335 S A -0.6548
336 F A -0.1431
337 Y A 0.8260
338 C A 0.0000
339 A A 0.5470
340 C A 0.3992
341 P A 0.1186
342 M A 0.8166
343 G A -0.1403
344 K A -1.1221
345 T A -0.6385
346 G A 0.1921
347 L A 2.0351
348 L A 1.4287
349 C A 0.0000
350 H A -0.6715
351 L A -1.3781
352 D A -2.4647
353 D A -1.6020
354 A A -1.2623
355 C A -0.4885
356 V A 0.5316
357 S A -0.1591
358 N A -0.9854
359 P A -0.9011
360 C A -0.7981
361 H A -1.6718
362 E A -3.0874
363 D A -1.6485
364 A A 0.0051
365 I A 1.3915
366 C A 0.2463
367 D A -1.1634
368 T A 0.0000
369 N A -0.9180
370 P A -0.2726
371 V A 0.6676
372 N A -1.3410
373 G A -2.0144
374 R A -2.4419
375 A A 0.0000
376 I A -0.0470
377 C A -0.1278
378 T A 0.4765
379 C A 0.0345
380 P A 0.0000
381 P A -0.3865
382 G A -0.8994
383 F A -1.3714
384 T A -1.2011
385 G A -1.3764
386 G A -0.9190
387 A A -1.1314
388 C A 0.0000
389 D A -2.6231
390 Q A -2.5803
391 D A -2.0670
392 V A -1.1518
393 D A -1.3103
394 E A -0.7293
395 C A -0.3678
396 S A -0.0562
397 I A 1.0890
398 G A 0.1532
399 A A -0.4692
400 N A -1.4295
401 P A -1.0479
402 C A 0.0000
403 E A -2.6530
404 H A -1.4702
405 L A -0.2645
406 G A 0.0000
407 R A -2.1123
408 C A 0.0000
409 V A 0.0034
410 N A -0.6177
411 T A -0.5895
412 Q A -1.7360
413 G A -1.3902
414 S A -0.4976
415 F A -0.0993
416 L A 0.6147
417 C A -1.0995
418 Q A -1.6006
419 C A -1.7358
420 G A -1.3736
421 R A -1.8739
422 G A -1.3230
423 Y A -1.3760
424 T A -1.6421
425 G A -1.8572
426 P A -1.4970
427 R A -2.6497
428 C A 0.0000
429 E A -2.7598
430 T A -1.9315
431 D A -1.8551
432 V A -0.9305
433 N A -0.7865
434 E A -0.8747
435 C A -0.1043
436 L A 0.9307
437 S A 0.0927
438 G A -0.4766
439 P A -0.3711
440 C A -0.7223
441 R A -2.1104
442 N A -1.8087
443 Q A -1.6502
444 A A -0.3353
445 T A 0.3148
446 C A 0.4732
447 L A 0.2618
448 D A -0.9851
449 R A -1.2965
450 I A -0.2939
451 G A 0.0000
452 Q A -1.4955
453 F A -0.3822
454 T A 0.3063
455 C A 0.9249
456 I A 1.9759
457 C A 0.9314
458 M A 0.4349
459 A A 0.3822
460 G A 0.0000
461 F A 0.0000
462 T A 0.1467
463 G A 0.0120
464 T A 0.3192
465 Y A 0.3266
466 C A 0.0000
467 E A -0.9524
468 V A -0.3045
469 D A -1.7985
470 I A -1.3436
471 D A -3.0542
472 E A -2.5083
473 C A -1.9906
474 Q A -2.1000
475 S A -1.2239
476 S A -0.5670
477 P A 0.0516
478 C A 0.3100
479 V A 0.5814
480 N A -0.7322
481 G A -0.2609
482 G A 0.3609
483 V A 1.2207
484 C A -0.5103
485 K A -2.3039
486 D A -3.5332
487 R A -2.8173
488 V A -0.5655
489 N A -1.3953
490 G A -1.3357
491 F A -1.4769
492 S A -0.7536
493 C A 0.1810
494 T A 0.3588
495 C A 0.3676
496 P A -0.3094
497 S A -0.9014
498 G A -1.8038
499 F A -0.9900
500 S A -0.5801
501 G A -0.4972
502 S A -0.2135
503 T A 0.0793
504 C A 0.0000
505 Q A -0.9579
506 L A -0.2767
507 D A -2.3666
508 V A -1.6483
509 D A -2.5671
510 E A -2.1176
511 C A -1.3477
512 A A -0.8009
513 S A -0.5641
514 T A -0.8998
515 P A -0.7183
516 C A 0.0000
517 R A -3.3747
518 N A -2.8074
519 G A -2.3395
520 A A -2.8345
521 K A -2.8656
522 C A -2.0649
523 V A -1.6587
524 D A -2.9465
525 Q A -2.6882
526 P A -2.4476
527 D A -2.7917
528 G A -1.9382
529 Y A -1.6930
530 E A -2.0247
531 C A -2.1844
532 R A -2.9765
533 C A -2.8476
534 A A -1.9049
535 E A -1.8775
536 G A -1.1178
537 F A -2.3597
538 E A -3.0353
539 G A -2.1417
540 T A -1.4302
541 L A -1.8486
542 C A 0.0000
543 D A -3.6301
544 R A -3.4924
545 N A -2.2580
546 V A -1.6778
547 D A -2.2696
548 D A -1.5006
549 C A -1.6798
550 S A -1.6729
551 P A -1.6002
552 D A -2.7277
553 P A -1.8700
554 C A -2.2801
555 H A -2.6916
556 H A -2.0729
557 G A -1.9052
558 R A -2.2021
559 C A 0.0000
560 V A 0.2299
561 D A -0.6364
562 G A 0.4433
563 I A 0.9332
564 A A 0.0142
565 S A 0.1504
566 F A -0.0234
567 S A -0.2475
568 C A -1.2097
569 A A -0.4896
570 C A -1.0984
571 A A -0.8213
572 P A -0.4697
573 G A -0.9139
574 Y A -1.2135
575 T A -1.1870
576 G A -1.5346
577 T A -1.3692
578 R A -2.9952
579 C A 0.0000
580 E A -3.0219
581 S A -2.0035
582 Q A -1.6000
583 V A -1.5627
584 D A -2.5033
585 E A -2.7471
586 C A -2.6877
587 R A -3.0615
588 S A -2.0309
589 Q A -2.7014
590 P A -1.6299
591 C A -1.8237
592 R A -2.7890
593 H A -1.7397
594 G A -2.0340
595 G A -2.2520
596 K A -2.7774
597 C A 0.0000
598 L A -0.9227
599 D A -1.8229
600 L A -0.1048
601 V A 0.0506
602 D A -2.1463
603 K A -1.9068
604 Y A -0.7716
605 L A 0.2790
606 C A -1.0598
607 R A -2.0694
608 C A -1.2857
609 P A -1.2196
610 S A -0.4888
611 G A -0.6255
612 T A 0.0000
613 T A 0.1579
614 G A 0.4595
615 V A 1.3648
616 N A -0.5051
617 C A 0.0000
618 E A -0.4731
619 V A 0.6912
620 N A -0.6104
621 I A -0.1023
622 D A -2.1243
623 D A -2.7770
624 C A 0.0000
625 A A -1.0620
626 S A -1.2063
627 N A -1.1705
628 P A -0.4855
629 C A 0.0644
630 T A 0.3626
631 F A 1.0584
632 G A 0.6817
633 V A 1.1762
634 C A -0.5928
635 R A -2.3995
636 D A -2.4464
637 G A -2.0679
638 I A -0.7844
639 N A -2.1066
640 R A -3.0867
641 Y A -2.6141
642 D A -2.2135
643 C A -0.2884
644 V A 0.6756
645 C A 0.2968
646 Q A -0.7014
647 P A -1.3592
648 G A 0.0000
649 F A -0.6941
650 T A 0.1130
651 G A 0.0817
652 P A -0.2841
653 L A 0.5291
654 C A 0.0000
655 N A -0.6428
656 V A 0.0489
657 E A -1.6460
658 I A -0.9944
659 N A -1.7279
660 E A -1.5694
661 C A -0.6636
662 A A -0.5701
663 S A -0.4999
664 S A -0.3052
665 P A -0.2954
666 C A -0.0668
667 G A -0.7217
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2252 P A -1.9430
2253 E A -2.2277
2254 H A -1.2699
2255 W A 0.2507
2256 A A 0.2542
2257 S A -0.0848
2258 P A -0.5189
2259 S A -0.5788
2260 P A -0.5954
2261 P A -0.2070
2262 S A 0.3440
2263 L A 0.7590
2264 S A -0.2527
2265 D A -1.0400
2266 W A -0.2459
2267 S A -0.8923
2268 E A -1.9763
2269 S A -1.3956
2270 T A -1.0697
2271 P A 0.0000
2272 S A -0.6366
2273 P A -0.5276
2274 A A 0.0256
2275 T A -0.0795
2276 A A -0.1005
2277 T A -0.3057
2278 G A -0.2523
2279 A A 0.3599
2280 M A 1.0044
2281 A A 0.5616
2282 T A 0.1358
2283 T A -0.2319
2284 T A -0.3467
2285 G A -0.1396
2286 A A 0.5170
2287 L A 1.3578
2288 P A 0.2918
2289 A A -0.3579
2290 Q A -1.0252
2291 P A -0.1555
2292 L A 1.3985
2293 P A 1.1841
2294 L A 2.0486
2295 S A 1.3868
2296 V A 1.8077
2297 P A 0.3977
2298 S A 0.2319
2299 S A 0.4241
2300 L A 1.1667
2301 A A 0.1086
2302 Q A -1.0377
2303 A A -1.1445
2304 Q A -1.6946
2305 T A -0.9611
2306 Q A -0.7948
2307 L A 0.6350
2308 G A -0.3689
2309 P A -0.8173
2310 Q A -1.9597
2311 P A -1.4892
2312 E A -1.3531
2313 V A 0.7271
2314 T A -0.0789
2315 P A -1.2500
2316 K A -3.0049
2317 R A -3.0110
2318 Q A -1.3638
2319 V A 1.4143
2320 L A 2.1033
2321 A A 1.4509
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Laboratory of Theory of Biopolymers 2018