Project name: 21861e684e76ddf

Status: done

Started: 2026-04-22 14:53:54
Settings
Chain sequence(s) A: MKLSKIKKVLSGTVSALMIASAAPVVASAADQQTRGNVGGYDYEMWNQNGQGQASMNPGAGSFTCSWSNIENFLARMGKNYDSQKKNYKAFGNIVLTYDVEYTPRGNSYMCVYGWTRNPLMEYYIVEGWGDWRPPGNDGEVKGTVSANGNTYDIRKTMRYNQPSLDGTATFPQYWSVRQTSGSANNQTNYMKGTIDVTKHFDAWSAAGLDMSGTLYEVSLNIEGYRSNGSANVKSVSVTQGGSSDNGGQQQNNDWNQQNNNQQQNNDWNNWGQQNNDWNQWNNQGQQNNDWNNWGQQNNDWNQWNNQGQQQNNDWNNWGQQNNDWNQWNNQGQQQNNDWNNWGQQNNDWNQWNNQGQQQNNDWNNWGQQNNDWNQWNNQNNNQQNAWNGWDNNNNWNQNNQQQNNWDWNNQNNWNNNQQQNNDWNQWNNQNNWNNNQQQNNDWNQWNNQGQQNNDWNQWNNQNNWNQNNNQQNAWNGWDNNNNWNQWDQNNQWNNQQQNNTWDWNNQNNWNNNQQNNDWNQWNNQGQQQNNDWNQWNNQNNNQNNGWDWNNQNNWNQNNNQQNAWNGWDNNNNWNQWGGQNNDWNNQQQNNDWNQWNNQGQQQNNDWNNQNNWNQGQQNNNNSAGSSDSLKGAFSKYFKIGTSVSPHELNSGADFLKKHYNSITPENELKPESILDQGACQQKGNNVNTQISLSRAAQTLKFCEQNGIALRGHTFVWYSQTPDWFFRENFSQNGAYVSKDIMNQRLESMIKNTFAALKSQYPNLDVYSYDVCNELFLNNGGGMRGADNSNWVKIYGDDSFVINAFKYARQYAPAGCKLYLNDYNEYIPAKTNDIYNMAMKLKQLGYIDGIGMQSHLATNYPDANTYETALKKFLSTGLEVQITELDITCTNSAEQADLYEKIFKLAMQNSAQIPAVTIWGTQDTVSWRSSQNPLLFSAGYQPKPAYDRVMALAKMKLSKIKKVLSGTVSALMIASAAPVVASAADQQTRGNVGGYDYEMWNQNGQGQASMNPGAGSFTCSWSNIENFLARMGKNYDSQKKNYKAFGNIVLTYDVEYTPRGNSYMCVYGWTRNPLMEYYIVEGWGDWRPPGNDGEVKGTVSANGNTYDIRKTMRYNQPSLDGTATFPQYWSVRQTSGSANNQTNYMKGTIDVTKHFDAWSAAGLDMSGTLYEVSLNIEGYRSNGSANVKSVSVTQGGSSDNGGQQQNNDWNQQNNNQQQNNDWNNWGQQNNDWNQWNNQGQQNNDWNNWGQQNNDWNQWNNQGQQQNNDWNNWGQQNNDWNQWNNQGQQQNNDWNNWGQQNNDWNQWNNQGQQQNNDWNNWGQQNNDWNQWNNQNNNQQNAWNGWDNNNNWNQNNQQQNNWDWNNQNNWNNNQQQNNDWNQWNNQNNWNNNQQQNNDWNQWNNQGQQNNDWNQWNNQNNWNQNNNQQNAWNGWDNNNNWNQWDQNNQWNNQQQNNTWDWNNQNNWNNNQQNNDWNQWNNQGQQQNNDWNQWNNQNNNQNNGWDWNNQNNWNQNNNQQNAWNGWDNNNNWNQWGGQNNDWNNQQQNNDWNQWNNQGQQQNNDWNNQNNWNQGQQNNNNSAGSSDSLKGAFSKYFKIGTSVSPHELNSGADFLKKHYNSITPENELKPESILDQGACQQKGNNVNTQISLSRAAQTLKFCEQNGIALRGHTFVWYSQTPDWFFRENFSQNGAYVSKDIMNQRLESMIKNTFAALKSQYPNLDVYSYDVCNELFLNNGGGMRGADNSNWVKIYGDDSFVINAFKYARQYAPAGCKLYLNDYNEYIPAKTNDIYNMAMKLKQLGYIDGIGMQSHLATNYPDANTYETALKKFLSTGLEVQITELDITCTNSAEQADLYEKIFKLAMQNSAQIPAVTIWGTQDTVSWRSSQNPLLFSAGYQPKPAYDRVMALAKMKLSKIKKVLSGTVSALMIASAAPVVASAADQQTRGNVGGYDYEMWNQNGQGQASMNPGAGSFTCSWSNIENFLARMGKNYDSQKKNYKAFGNIVLTYDVEYTPRGNSYMCVYGWTRNPLMEYYIVEGWGDWRPPGNDGEVKGTVSANGNTYDIRKTMRYNQPSLDGTATFPQYWSVRQTSGSANNQTNYMKGTIDVTKHFDAWSAAGLDMSGTLYEVSLNIEGYRSNGSANVKSVSVTQGGSSDNGGQQQNNDWNQQNNNQQQNNDWNNWGQQNNDWNQWNNQGQQNNDWNNWGQQNNDWNQWNNQGQQQNNDWNNWGQQNNDWNQWNNQGQQQNNDWNNWGQQNNDWNQWNNQGQQQNNDWNNWGQQNNDWNQWNNQNNNQQNAWNGWDNNNNWNQNNQQQNNWDWNNQNNWNNNQQQNNDWNQWNNQNNWNNNQQQNNDWNQWNNQGQQNNDWNQWNNQNNWNQNNNQQNAWNGWDNNNNWNQWDQNNQWNNQQQNNTWDWNNQNNWNNNQQNNDWNQWNNQGQQQNNDWNQWNNQNNNQNNGWDWNNQNNWNQNNNQQNAWNGWDNNNNWNQWGGQNNDWNNQQQNNDWNQWNNQGQQQNNDWNNQNNWNQGQQNNNNSAGSSDSLKGAFSKYFKIGTSVSPHELNSGADFLKKHYNSITPENELKPESILDQGACQQKGNNVNTQISLSRAAQTLKFCEQNGIALRGHTFVWYSQTPDWFFRENFSQNGAYVSKDIMNQRLESMIKNTFAALKSQYPNLDVYSYDVCNELFLNNGGGMRGADNSNWVKIYGDDSFVINAFKYARQYAPAGCKLYLNDYNEYIPAKTNDIYNMAMKLKQLGYIDGIGMQSHLATNYPDANTYETALKKFLSTGLEVQITELDITCTNSAEQADLYEKIFKLAMQNSAQIPAVTIWGTQDTVSWRSSQNPLLFSAGYQPKPAYDRVMALAKMKLSKIKKVLSGTVSALMIASAAPVVASAADQQTRGNVGGYDYEMWNQNGQGQASMNPGAGSFTCSWSNIENFLARMGKNYDSQKKNYKAFGNIVLTYDVEYTPRGNSYMCVYGWTRNPLMEYYIVEGWGDWRPPGNDGEVKGTVSANGNTYDIRKTMRYNQPSLDGTATFPQYWSVRQTSGSANNQTNYMKGTIDVTKHFDAWSAAGLDMSGTLYEVSLNIEGYRSNGSANVKSVSVTQGGSSDNGGQQQNNDWNQQNNNQQQNNDWNNWGQQNNDWNQWNNQGQQNNDWNNWGQQNNDWNQWNNQGQQQNNDWNNWGQQNNDWNQWNNQGQQQNNDWNNWGQQNNDWNQWNNQGQQQNNDWNNWGQQNNDWNQWNNQNNNQQNAWNGWDNNNNWNQNNQQQNNWDWNNQNNWNNNQQQNNDWNQWNNQNNWNNNQQQNNDWNQWNNQGQQNNDWNQWNNQNNWNQNNNQQNAWNGWDNNNNWNQWDQNNQWNNQQQNNTWDWNNQNNWNNNQQNNDWNQWNNQGQQQNNDWNQWNNQNNNQNNGWDWNNQNNWNQNNNQQNAWNGWDNNNNWNQWGGQNNDWNNQQQNNDWNQWNNQGQQQNNDWNNQNNWNQGQQNNNNSAGSSDSLKGAFSKYFKIGTSVSPHELNSGADFLKKHYNSITPENELKPESILDQGACQQKGNNVNTQISLSRAAQTLKFCEQNGIALRGHTFVWYSQTPDWFFRENFSQNGAYVSKDIMNQRLESMIKNTFAALKSQYPNLDVYSYDVCNELFLNNGGGMRGADNSNWVKIYGDDSFVINAFKYARQYAPAGCKLYLNDYNEYIPAKTNDIYNMAMKLKQLGYIDGIGMQSHLATNYPDANTYETALKKFLSTGLEVQITELDITCTNSAEQADLYEKIFKLAMQNSAQIPAVTIWGTQDTVSWRSSQNPLLFSAGYQPKPAYDRVMALAK
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:16)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (05:28:01)
[INFO]       Main:     Simulation completed successfully.                                          (05:30:38)
Show buried residues

Minimal score value
-4.6681
Maximal score value
2.9739
Average score
-0.9897
Total score value
-3776.507

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 0.4339
2 K A -1.0514
3 L A -0.8078
4 S A -1.9693
5 K A -2.5172
6 I A -1.0311
7 K A -2.2507
8 K A -0.8102
9 V A 1.0243
10 L A 1.6662
11 S A 0.7549
12 G A 0.2183
13 T A 0.3394
14 V A 1.6101
15 S A 1.1485
16 A A 1.6805
17 L A 2.8543
18 M A 2.7789
19 I A 2.9558
20 A A 1.4830
21 S A 0.4687
22 A A 0.2625
23 A A -0.0620
24 P A 0.5004
25 V A 1.3251
26 V A 0.7520
27 A A 0.0000
28 S A 0.0000
29 A A 0.0000
30 A A 0.0000
31 D A 0.0000
32 Q A 0.0000
33 Q A 0.0000
34 T A -0.9121
35 R A -1.3706
36 G A -1.4912
37 N A -2.4329
38 V A -2.3679
39 G A -1.7766
40 G A 0.0000
41 Y A -1.4825
42 D A -1.4497
43 Y A -0.9843
44 E A 0.0000
45 M A 0.0000
46 W A 0.0000
47 N A 0.0000
48 Q A 0.0000
49 N A 0.0000
50 G A 0.0000
51 Q A 0.0000
52 G A 0.0000
53 Q A 0.0000
54 A A 0.0000
55 S A 0.0000
56 M A 0.0000
57 N A -1.2411
58 P A -1.3824
59 G A 0.0000
60 A A -1.4824
61 G A 0.0000
62 S A 0.0000
63 F A 0.0000
64 T A 0.0000
65 C A 0.0000
66 S A 0.0000
67 W A 0.0000
68 S A 0.0000
69 N A 0.0000
70 I A 0.0000
71 E A 0.0000
72 N A 0.0000
73 F A 0.0000
74 L A 0.0000
75 A A 0.0000
76 R A 0.0000
77 M A 0.0000
78 G A 0.0000
79 K A -0.7919
80 N A -0.8058
81 Y A 0.0000
82 D A -1.0470
83 S A -0.9509
84 Q A -1.1146
85 K A -1.8309
86 K A -2.0566
87 N A -1.5890
88 Y A 0.0000
89 K A -2.1704
90 A A -1.4533
91 F A 0.0000
92 G A -1.3801
93 N A -1.4380
94 I A 0.0000
95 V A -0.3477
96 L A 0.0000
97 T A -0.6393
98 Y A 0.0000
99 D A -1.1183
100 V A 0.0000
101 E A 0.0000
102 Y A 0.0000
103 T A 0.0000
104 P A 0.0000
105 R A 0.0000
106 G A 0.0000
107 N A 0.0000
108 S A 0.0000
109 Y A 0.0000
110 M A 0.0000
111 C A 0.0000
112 V A 0.0000
113 Y A 0.0000
114 G A 0.0000
115 W A 0.0000
116 T A 0.0000
117 R A 0.0000
118 N A -1.0075
119 P A 0.0000
120 L A 0.0000
121 M A 0.0000
122 E A 0.0000
123 Y A 0.0000
124 Y A 0.0000
125 I A 0.0000
126 V A 0.0000
127 E A 0.0000
128 G A 0.0000
129 W A 0.0000
130 G A 0.0000
131 D A 0.0000
132 W A 0.0000
133 R A 0.0000
134 P A 0.0000
135 P A 0.0000
136 G A 0.0000
137 N A 0.0000
138 D A 0.0000
139 G A 0.0000
140 E A 0.0000
141 V A 0.0000
142 K A 0.0000
143 G A 0.0000
144 T A 0.0000
145 V A 0.0000
146 S A -0.6438
147 A A 0.0000
148 N A -0.7617
149 G A -0.8103
150 N A 0.0000
151 T A 0.0000
152 Y A 0.0000
153 D A 0.0000
154 I A 0.0000
155 R A 0.0000
156 K A 0.0000
157 T A 0.0000
158 M A 0.0000
159 R A 0.0000
160 Y A 0.0000
161 N A 0.0000
162 Q A 0.0000
163 P A 0.0000
164 S A 0.0000
165 L A 0.0000
166 D A 0.0000
167 G A 0.0000
168 T A 0.0000
169 A A 0.0000
170 T A 0.0000
171 F A 0.0000
172 P A 0.0000
173 Q A 0.0000
174 Y A 0.0000
175 W A 0.0000
176 S A 0.0000
177 V A 0.0000
178 R A 0.0000
179 Q A 0.0000
180 T A 0.0000
181 S A 0.0000
182 G A 0.0000
183 S A 0.0000
184 A A 0.0000
185 N A 0.0000
186 N A 0.0000
187 Q A 0.0000
188 T A -0.6294
189 N A 0.0000
190 Y A -0.8814
191 M A 0.0000
192 K A -0.8945
193 G A 0.0000
194 T A -0.4791
195 I A 0.0000
196 D A -0.7186
197 V A 0.0000
198 T A -1.3304
199 K A -1.5717
200 H A 0.0000
201 F A 0.0000
202 D A -1.5035
203 A A -0.7677
204 W A 0.0000
205 S A -0.5256
206 A A -0.3075
207 A A 0.0000
208 G A 0.0000
209 L A 0.0000
210 D A 0.0000
211 M A -0.4120
212 S A -0.8543
213 G A 0.0000
214 T A -1.1485
215 L A 0.0000
216 Y A 0.0000
217 E A 0.0000
218 V A 0.0000
219 S A 0.0000
220 L A 0.0000
221 N A 0.0000
222 I A 0.0000
223 E A 0.0000
224 G A 0.0000
225 Y A 0.0000
226 R A 0.0000
227 S A 0.0000
228 N A 0.0000
229 G A 0.0000
230 S A 0.0000
231 A A 0.0000
232 N A 0.0000
233 V A 0.0000
234 K A 0.0000
235 S A -0.9834
236 V A 0.0000
237 S A -0.7478
238 V A 0.0000
239 T A -0.8353
240 Q A -1.0281
241 G A -1.1672
242 G A -1.4630
243 S A -1.8129
244 S A -2.3316
245 D A -3.7301
246 N A -3.4968
247 G A -2.3847
248 G A -2.0118
249 Q A -2.3950
250 Q A -2.8164
251 Q A -3.0078
252 N A -3.5659
253 N A -3.2465
254 D A -3.7027
255 W A -2.6744
256 N A -3.5987
257 Q A -4.0215
258 Q A -3.5106
259 N A -3.3077
260 N A -3.0652
261 N A -3.0675
262 Q A -3.0008
263 Q A -2.9900
264 Q A -3.0052
265 N A -3.1925
266 N A -2.8375
267 D A -2.3556
268 W A -0.9261
269 N A -2.0508
270 N A -2.3186
271 W A -2.2086
272 G A -2.7741
273 Q A -2.7041
274 Q A -3.6138
275 N A -3.3438
276 N A -2.9074
277 D A -2.4920
278 W A -1.0645
279 N A -1.9463
280 Q A -2.2204
281 W A -1.6775
282 N A -2.5179
283 N A -2.6824
284 Q A -2.5716
285 G A -1.9787
286 Q A -2.0257
287 Q A -1.8698
288 N A -2.2410
289 N A -2.0055
290 D A -1.3818
291 W A 0.3906
292 N A -0.5868
293 N A -1.0779
294 W A 0.0249
295 G A -0.7917
296 Q A -2.3208
297 Q A -3.5666
298 N A -3.7824
299 N A -2.9167
300 D A -1.4817
301 W A -0.2708
302 N A -1.0209
303 Q A -1.1871
304 W A -0.5703
305 N A -1.8283
306 N A -2.3886
307 Q A -2.5908
308 G A -2.1923
309 Q A -2.5520
310 Q A -2.8289
311 Q A -3.0047
312 N A -3.2199
313 N A -2.8184
314 D A -2.5495
315 W A -0.9185
316 N A -1.5901
317 N A -1.3834
318 W A -0.2544
319 G A -1.0437
320 Q A -2.1178
321 Q A -2.8702
322 N A -3.1572
323 N A -2.8485
324 D A -2.3526
325 W A -0.8224
326 N A -1.4718
327 Q A -1.5909
328 W A -1.1282
329 N A -2.7684
330 N A -3.4056
331 Q A -3.5413
332 G A -3.3348
333 Q A -3.5379
334 Q A -3.2529
335 Q A -3.3073
336 N A -3.4875
337 N A -3.5399
338 D A -2.6847
339 W A -1.1351
340 N A -1.5297
341 N A -1.2654
342 W A -0.2624
343 G A -1.0503
344 Q A -2.2859
345 Q A -2.9157
346 N A -3.3226
347 N A -3.0959
348 D A -2.6834
349 W A -1.3348
350 N A -2.2851
351 Q A -1.7865
352 W A -0.6570
353 N A -0.5539
354 N A -0.7304
355 Q A -1.5437
356 G A -1.9141
357 Q A -2.5424
358 Q A -2.7890
359 Q A -2.9616
360 N A -3.1910
361 N A -2.8280
362 D A -2.2896
363 W A -0.8891
364 N A -1.6411
365 N A -1.9199
366 W A -1.3932
367 G A -1.6005
368 Q A -2.3641
369 Q A -2.7636
370 N A -3.1330
371 N A -2.8333
372 D A -2.8110
373 W A -1.1035
374 N A -1.4684
375 Q A -0.5891
376 W A -0.5539
377 N A -1.3969
378 N A -2.3941
379 Q A -2.9994
380 N A -3.1306
381 N A -3.2668
382 N A -3.1232
383 Q A -3.1361
384 Q A -2.9194
385 N A -1.8173
386 A A -0.6733
387 W A 0.1883
388 N A -0.6939
389 G A -0.7380
390 W A -0.6926
391 D A -1.7620
392 N A -2.2536
393 N A -2.2139
394 N A -1.6760
395 N A -1.5693
396 W A -0.8125
397 N A -2.3954
398 Q A -3.0230
399 N A -3.5010
400 N A -3.2496
401 Q A -3.6591
402 Q A -4.3511
403 Q A -4.5425
404 N A -3.6719
405 N A -2.5955
406 W A -0.4263
407 D A -1.0660
408 W A -0.3393
409 N A -1.9634
410 N A -2.4246
411 Q A -2.9860
412 N A -2.1305
413 N A -1.1423
414 W A -0.1598
415 N A -1.7400
416 N A -2.6016
417 N A -3.0812
418 Q A -3.0119
419 Q A -2.9847
420 Q A -3.0032
421 N A -3.1915
422 N A -2.8482
423 D A -2.3673
424 W A -0.9339
425 N A -1.4453
426 Q A -1.8536
427 W A -1.5699
428 N A -3.1381
429 N A -3.6757
430 Q A -3.6367
431 N A -2.8781
432 N A -2.3331
433 W A -0.7956
434 N A -1.7373
435 N A -2.2174
436 N A -2.6381
437 Q A -2.6659
438 Q A -2.8423
439 Q A -2.9838
440 N A -3.2782
441 N A -3.0459
442 D A -2.5921
443 W A -0.9303
444 N A -1.6687
445 Q A -1.5795
446 W A -0.6484
447 N A -1.4218
448 N A -1.4953
449 Q A -1.5320
450 G A -1.7812
451 Q A -1.4906
452 Q A -2.1946
453 N A -2.6253
454 N A -3.0285
455 D A -3.0001
456 W A -1.9005
457 N A -2.2960
458 Q A -2.2294
459 W A -1.2349
460 N A -1.8754
461 N A -2.5597
462 Q A -3.1783
463 N A -2.5991
464 N A -1.9483
465 W A -0.6786
466 N A -1.7725
467 Q A -2.7321
468 N A -3.1702
469 N A -3.2991
470 N A -3.2543
471 Q A -3.0288
472 Q A -2.8596
473 N A -1.8303
474 A A -0.5886
475 W A 0.2107
476 N A -0.6928
477 G A -0.7398
478 W A -0.5502
479 D A -2.1948
480 N A -2.8476
481 N A -3.1886
482 N A -2.6413
483 N A -2.0446
484 W A -0.7690
485 N A -1.3858
486 Q A -2.0614
487 W A -1.7913
488 D A -2.9707
489 Q A -3.2741
490 N A -3.2621
491 N A -2.7603
492 Q A -2.0007
493 W A -0.7159
494 N A -1.7193
495 N A -2.5564
496 Q A -3.0333
497 Q A -3.0211
498 Q A -3.0924
499 N A -2.9919
500 N A -2.0786
501 T A -0.6307
502 W A 0.6641
503 D A 0.4096
504 W A 0.3164
505 N A -1.1183
506 N A -2.4320
507 Q A -3.2819
508 N A -2.9992
509 N A -2.5593
510 W A -1.6071
511 N A -2.4785
512 N A -2.9589
513 N A -3.2129
514 Q A -3.2054
515 Q A -3.4025
516 N A -2.8245
517 N A -2.4861
518 D A -1.8602
519 W A -1.1538
520 N A -1.8837
521 Q A -1.8337
522 W A -1.1448
523 N A -2.0711
524 N A -2.7208
525 Q A -2.5308
526 G A -2.1844
527 Q A -2.6087
528 Q A -2.8118
529 Q A -3.0250
530 N A -3.1983
531 N A -2.9953
532 D A -2.7055
533 W A -1.0791
534 N A -1.3046
535 Q A -1.1473
536 W A -0.4465
537 N A -0.8226
538 N A -1.3277
539 Q A -1.4720
540 N A -1.5640
541 N A -2.0990
542 N A -1.9900
543 Q A -2.7528
544 N A -3.3502
545 N A -3.4457
546 G A -2.7047
547 W A -0.9112
548 D A -1.1934
549 W A -0.6298
550 N A -2.1087
551 N A -2.9855
552 Q A -3.7375
553 N A -3.6101
554 N A -3.0620
555 W A -1.6243
556 N A -1.9237
557 Q A -3.0386
558 N A -3.6486
559 N A -3.6173
560 N A -3.3905
561 Q A -3.0766
562 Q A -2.7635
563 N A -2.0038
564 A A -0.6100
565 W A 0.1853
566 N A -0.6663
567 G A -0.6993
568 W A -0.4753
569 D A -2.1779
570 N A -2.8337
571 N A -3.4498
572 N A -3.1544
573 N A -2.8230
574 W A -1.1535
575 N A -1.6536
576 Q A -1.1292
577 W A -1.5838
578 G A -2.0430
579 G A -2.3566
580 Q A -3.1050
581 N A -3.5502
582 N A -2.9925
583 D A -2.7419
584 W A -1.2732
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953 A A -1.1151
954 K A -1.6043
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Laboratory of Theory of Biopolymers 2018