Project name: TNK

Status: done

Started: 2026-05-08 12:17:21
Settings
Chain sequence(s) A: SYQVICRDEKTQMIYQQHQSWLRPVLRSNRVEYCWCNSGRAQCHSVPVKSCSEPRCFNGGTCQQALYFSDFVCQCPEGFAGKCCEIDTRATCYEDQGISYRGNWSTAESGAECTNWQSSALAQKPYSGRRPDAIRLGLGNHNYCRNPDRDSKPWCYVFKAGKYSSEFCSTPACSEGNSDCYFGNGSAYRGTHSLTESGASCLPWNSMILIGKVYTAQNPSAQALGLGKHNYCRNPDGDAKPWCHVLKNRRLTWEYCDVPSCSTCGLRQYSQPQFRIKGGLFADIASHPWQAAIFAAAAASPGERFLCGGILISSCWILSAAHCFQERFPPHHLTVILGRTYRVVPGEEEQKFEVEKYIVHKEFDDDTYDNDIALLQLKSDSSRCAQESSVVRTVCLPPADLQLPDWTECELSGYGKHEALSPFYSERLKEAHVRLYPSSRCTSQHLLNRTVTDNMLCAGDTRSGGPQANLHDACQGDSGGPLVCLNDGRMTLVGIISWGLGCGQKDVPGVYTKVTNYLDWIRDNMRP
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                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:06:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:04)
Show buried residues

Minimal score value
-3.6254
Maximal score value
2.0834
Average score
-0.7618
Total score value
-401.4786

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 S A 0.1417
2 Y A 0.8784
3 Q A -0.5187
4 V A -0.3385
5 I A -0.3809
6 C A 0.0000
7 R A -2.6111
8 D A 0.0000
9 E A -3.0245
10 K A -2.7034
11 T A -2.0735
12 Q A -2.1886
13 M A -1.2803
14 I A -0.3505
15 Y A 0.0000
16 Q A -1.8388
17 Q A -2.1439
18 H A -1.8468
19 Q A -1.4906
20 S A -0.8976
21 W A 0.0000
22 L A 0.0000
23 R A 0.0000
24 P A -0.9677
25 V A -0.7410
26 L A -0.0460
27 R A -1.5860
28 S A -1.6202
29 N A -2.3355
30 R A -2.4653
31 V A 0.0000
32 E A -0.8463
33 Y A -0.2659
34 C A 0.0000
35 W A -1.0637
36 C A 0.0000
37 N A -1.6405
38 S A -1.1536
39 G A -1.5886
40 R A -2.3335
41 A A -1.8640
42 Q A -1.2166
43 C A -0.6684
44 H A -0.9163
45 S A -0.9314
46 V A -0.1900
47 P A -0.2685
48 V A -0.2957
49 K A -0.7811
50 S A -0.7773
51 C A -0.9056
52 S A -0.9990
53 E A -1.3479
54 P A -1.0111
55 R A -1.0079
56 C A -0.7088
57 F A -0.1852
58 N A -0.9179
59 G A -0.7778
60 G A -0.8408
61 T A -0.5975
62 C A -0.6479
63 Q A 0.0000
64 Q A -0.1353
65 A A 0.0000
66 L A 1.4192
67 Y A 2.0834
68 F A 1.8300
69 S A 0.3848
70 D A -0.2512
71 F A -0.4460
72 V A 0.0000
73 C A 0.0000
74 Q A -1.1696
75 C A -0.9950
76 P A -1.2261
77 E A -2.2870
78 G A 0.0000
79 F A -0.9285
80 A A -0.8518
81 G A -0.9468
82 K A -1.5675
83 C A 0.0000
84 C A 0.0000
85 E A 0.0000
86 I A 0.0000
87 D A -1.3349
88 T A -1.4230
89 R A -2.1040
90 A A -1.2523
91 T A -0.6745
92 C A -0.7110
93 Y A 0.0000
94 E A -2.8179
95 D A -2.8723
96 Q A -2.0754
97 G A 0.0000
98 I A -0.7410
99 S A -0.7751
100 Y A 0.0000
101 R A -0.5616
102 G A 0.0000
103 N A -0.9239
104 W A 0.0000
105 S A -0.6369
106 T A 0.0000
107 A A 0.0000
108 E A -2.1501
109 S A -1.2657
110 G A -1.2865
111 A A -0.9409
112 E A -1.3337
113 C A 0.0000
114 T A -0.0989
115 N A -0.7779
116 W A 0.0000
117 Q A -1.2155
118 S A -0.7400
119 S A -0.7357
120 A A -0.3846
121 L A 0.0000
122 A A -1.2841
123 Q A -1.6487
124 K A -1.3404
125 P A -1.0720
126 Y A -0.9331
127 S A 0.0000
128 G A -1.3950
129 R A -2.5007
130 R A -1.9114
131 P A -1.2767
132 D A -1.2658
133 A A 0.0000
134 I A -0.8794
135 R A -1.5531
136 L A -0.6892
137 G A 0.0000
138 L A 0.0000
139 G A -0.9423
140 N A -0.7039
141 H A 0.0000
142 N A -0.6303
143 Y A -0.3113
144 C A 0.0000
145 R A 0.0000
146 N A 0.0000
147 P A -1.2955
148 D A -2.2799
149 R A -2.8053
150 D A -2.2494
151 S A -1.4931
152 K A -1.3797
153 P A 0.0000
154 W A 0.0000
155 C A 0.0000
156 Y A 0.0000
157 V A 0.0000
158 F A 0.7620
159 K A -0.5530
160 A A -0.6684
161 G A -1.0244
162 K A -1.4694
163 Y A -0.2512
164 S A -0.4290
165 S A -0.0040
166 E A -0.2512
167 F A -0.1850
168 C A 0.0000
169 S A 0.0000
170 T A 0.0000
171 P A -0.3284
172 A A -1.2076
173 C A -1.7184
174 S A -2.3436
175 E A -3.2515
176 G A -2.7372
177 N A -2.5635
178 S A -1.7472
179 D A -1.4091
180 C A -0.6384
181 Y A 0.0000
182 F A 1.1057
183 G A -0.0923
184 N A -0.7563
185 G A 0.0000
186 S A -0.7365
187 A A -0.1567
188 Y A 0.0000
189 R A -1.2873
190 G A -1.0025
191 T A -0.4524
192 H A -0.5936
193 S A -0.1407
194 L A -0.4601
195 T A 0.0000
196 E A -2.6288
197 S A -1.5107
198 G A -1.3107
199 A A -0.7195
200 S A -0.3008
201 C A 0.0000
202 L A 0.2923
203 P A -0.8042
204 W A 0.0000
205 N A -1.3689
206 S A 0.0930
207 M A 1.6303
208 I A 1.5056
209 L A 0.0000
210 I A 2.0231
211 G A 0.7990
212 K A 0.4801
213 V A 1.3498
214 Y A 0.4749
215 T A 0.0000
216 A A -1.4635
217 Q A -1.3128
218 N A -0.8416
219 P A -0.8383
220 S A -0.7193
221 A A 0.0000
222 Q A -1.3519
223 A A -0.4723
224 L A -0.4914
225 G A -0.7986
226 L A 0.0000
227 G A -1.6710
228 K A -2.2206
229 H A -1.3168
230 N A -0.7270
231 Y A -0.2620
232 C A 0.0000
233 R A 0.0000
234 N A 0.0000
235 P A 0.0000
236 D A -1.5343
237 G A -1.6197
238 D A -1.4213
239 A A -0.9412
240 K A -1.2023
241 P A 0.0000
242 W A 0.0000
243 C A 0.0000
244 H A 0.0000
245 V A 0.0000
246 L A -1.1428
247 K A -2.3055
248 N A -2.9973
249 R A -3.4166
250 R A -3.0710
251 L A -1.0153
252 T A -0.4855
253 W A 0.4903
254 E A -0.3107
255 Y A -0.6501
256 C A 0.0000
257 D A -2.5897
258 V A 0.0000
259 P A -0.7917
260 S A -0.4334
261 C A 0.0000
262 S A 0.0613
263 T A -0.0869
264 C A -0.1208
265 G A 0.0000
266 L A -0.1802
267 R A -0.6237
268 Q A -1.1357
269 Y A -0.4505
270 S A -1.0172
271 Q A -1.4999
272 P A -0.8781
273 Q A -0.9566
274 F A 0.4919
275 R A -1.3242
276 I A -1.1877
277 K A -2.3884
278 G A -1.5621
279 G A 0.0000
280 L A -0.5359
281 F A -0.2144
282 A A 0.0000
283 D A -0.8543
284 I A 0.0000
285 A A 0.0000
286 S A 0.0000
287 H A 0.0000
288 P A 0.0000
289 W A 0.0000
290 Q A 0.0000
291 A A 0.0000
292 A A 0.0000
293 I A 0.0000
294 F A 0.0000
295 A A 0.0000
296 A A -1.6509
297 A A -1.3171
298 A A -0.5227
299 A A -0.1171
300 S A -0.8709
301 P A -1.1061
302 G A -1.9241
303 E A -3.0274
304 R A -2.6189
305 F A 0.0000
306 L A -0.4945
307 C A 0.0000
308 G A 0.0000
309 G A 0.0000
310 I A 0.0000
311 L A 0.0000
312 I A 0.0000
313 S A -0.2735
314 S A -1.1158
315 C A -1.0314
316 W A 0.0000
317 I A 0.0000
318 L A 0.0000
319 S A 0.0000
320 A A 0.0000
321 A A 0.0000
322 H A -1.3160
323 C A 0.0000
324 F A 0.0000
325 Q A -2.9243
326 E A -3.2994
327 R A -3.0761
328 F A 0.0000
329 P A -1.5695
330 P A -2.2307
331 H A -2.3960
332 H A -1.6897
333 L A 0.0000
334 T A -2.0018
335 V A 0.0000
336 I A 0.0000
337 L A 0.0000
338 G A 0.0000
339 R A 0.0000
340 T A 0.2305
341 Y A 0.9317
342 R A 0.8484
343 V A 2.0020
344 V A 2.0298
345 P A 0.0619
346 G A -1.0841
347 E A -2.6993
348 E A -2.8770
349 E A -2.1208
350 Q A 0.0000
351 K A -2.0474
352 F A -2.1522
353 E A -3.3209
354 V A 0.0000
355 E A -3.3271
356 K A -2.3541
357 Y A -0.7553
358 I A 0.0421
359 V A -0.4177
360 H A -1.2061
361 K A -2.4890
362 E A -2.9552
363 F A -2.2007
364 D A -2.8810
365 D A -3.3859
366 D A -2.9370
367 T A -1.6966
368 Y A -1.3780
369 D A -1.6343
370 N A -1.6149
371 D A 0.0000
372 I A 0.0000
373 A A 0.0000
374 L A 0.0000
375 L A 0.0000
376 Q A -1.5477
377 L A 0.0000
378 K A -3.4757
379 S A -2.5942
380 D A -2.5365
381 S A -1.9535
382 S A -1.6536
383 R A -2.5504
384 C A 0.0000
385 A A 0.0000
386 Q A -2.1942
387 E A -2.0082
388 S A -1.4235
389 S A -0.9660
390 V A -1.2392
391 V A 0.0000
392 R A -0.9498
393 T A -0.3376
394 V A 0.0000
395 C A 0.0000
396 L A 0.3028
397 P A 0.0000
398 P A -0.8051
399 A A -1.3099
400 D A -2.0957
401 L A -1.2913
402 Q A -1.6506
403 L A -0.8299
404 P A -1.1733
405 D A -1.8886
406 W A 0.0000
407 T A 0.0000
408 E A -0.7011
409 C A 0.0000
410 E A -0.3799
411 L A 0.0000
412 S A 0.0000
413 G A 0.0000
414 Y A 0.0000
415 G A 0.0000
416 K A -0.0253
417 H A -0.3604
418 E A -0.3625
419 A A 0.4140
420 L A 1.4306
421 S A 0.9343
422 P A 1.0477
423 F A 1.7611
424 Y A 0.5116
425 S A 0.0000
426 E A -0.2314
427 R A -0.1456
428 L A 0.0000
429 K A 0.0000
430 E A 0.0000
431 A A 0.0000
432 H A -0.6492
433 V A 0.0000
434 R A 0.0000
435 L A -0.3475
436 Y A -0.5135
437 P A -1.0052
438 S A -0.9196
439 S A -0.7862
440 R A -1.4754
441 C A -0.8624
442 T A -1.1827
443 S A -1.2361
444 Q A -1.7574
445 H A -1.6034
446 L A 0.0000
447 L A 0.2463
448 N A -1.3797
449 R A -1.2085
450 T A -0.7316
451 V A -0.6924
452 T A -0.9615
453 D A -2.0512
454 N A -1.4044
455 M A 0.0000
456 L A -0.3357
457 C A 0.0000
458 A A 0.0000
459 G A 0.0000
460 D A 0.0000
461 T A -1.7075
462 R A -2.4047
463 S A -1.5784
464 G A -1.6351
465 G A -1.5428
466 P A -1.4538
467 Q A -1.9066
468 A A -2.1897
469 N A -2.4154
470 L A 0.0000
471 H A 0.0000
472 D A -0.6674
473 A A -0.5164
474 C A 0.0000
475 Q A -0.9467
476 G A 0.0000
477 D A 0.0000
478 S A -0.3153
479 G A 0.0000
480 G A 0.0000
481 P A 0.0000
482 L A 0.0000
483 V A 0.0000
484 C A 0.0000
485 L A -0.2615
486 N A -1.0362
487 D A -2.6289
488 G A -1.3647
489 R A -0.8887
490 M A 0.0000
491 T A 0.0000
492 L A 0.0000
493 V A 0.0000
494 G A 0.0000
495 I A 0.0000
496 I A 0.0000
497 S A 0.0000
498 W A 0.0000
499 G A -0.5275
500 L A 0.0135
501 G A -0.5154
502 C A -0.8630
503 G A -1.7985
504 Q A -2.5885
505 K A -3.6254
506 D A -3.1320
507 V A -1.5695
508 P A 0.0000
509 G A 0.0000
510 V A 0.0000
511 Y A 0.0000
512 T A 0.0000
513 K A -0.9243
514 V A 0.0000
515 T A -1.1048
516 N A -1.5560
517 Y A 0.0000
518 L A 0.0000
519 D A -2.8384
520 W A -1.8858
521 I A 0.0000
522 R A -3.3953
523 D A -3.3549
524 N A -2.2047
525 M A -2.0400
526 R A -2.7830
527 P A -1.3129
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Laboratory of Theory of Biopolymers 2018