Project name: yangyangwai

Status: done

Started: 2026-03-25 14:22:49
Settings
Chain sequence(s) A: MSNPNMSEDANIDLKQYEFWFLVGSQYLYGLELPGTLKKVEQQASKIVDSLNDDPIFPSKIVLKPVLKSSSEITEIFEKANADPKCAGVIVWMHTFSPSKMWIRGLSINKKPLLHLHTQYNREIPWDTIDMDYMNLNQSAHGDREHGFIHARMRLPRKVVVGHWEEKEVREKIAKWMRVACAIQDGRMGQIVRFGDNMREVASTEGDKVEAQIKLGWSINTWGVGELAERVKAVPEREVEELLKEYREKYIMPEEARKDEYSLKAIREQAKIEIALREFLKEKNAVGFTTTFEDLHDDGRLPQLPGLAVQRLMEEYGYGFGAEGDWKAAGLVRAIKVMGTSLKDPGGTSFMEDYTYHLTPGNELVLGAHMLEVCPTIATKEKPIRIEVHPLSIGGKADPARLVFDGQEGKPAAVNASIVDMEGNRFRLVVNKVLSVPIERKMPKLPTARVLWKPLPDFKRATTAWILAGGSHHTAFSTAIDVEYLIDWAEALEIEYVVIDENLDLEDFKKELRWNELYWGLLKRLL
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                                          (00:21:09)
[INFO]       Main:     Simulation completed successfully.                                          (00:21:15)
Show buried residues

Minimal score value
-4.6156
Maximal score value
2.2031
Average score
-0.7673
Total score value
-403.6195

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 0.5941
2 S A -0.4615
3 N A -1.4444
4 P A -1.3843
5 N A -1.7355
6 M A -1.1993
7 S A -1.8507
8 E A -2.9540
9 D A -2.9202
10 A A -1.9201
11 N A -1.5134
12 I A -1.1479
13 D A -2.0472
14 L A 0.0000
15 K A -2.8641
16 Q A -2.3352
17 Y A 0.0000
18 E A -1.9334
19 F A 0.0000
20 W A 0.0000
21 F A 0.0000
22 L A 0.0000
23 V A 0.0000
24 G A 0.0000
25 S A 0.0000
26 Q A 0.7507
27 Y A 1.3448
28 L A 1.2448
29 Y A 0.0000
30 G A 0.2773
31 L A 1.0415
32 E A -0.7761
33 L A -0.5567
34 P A -0.6922
35 G A -1.2707
36 T A 0.0000
37 L A -1.0955
38 K A -2.8336
39 K A -2.5362
40 V A 0.0000
41 E A -2.4058
42 Q A -2.5037
43 Q A -1.9750
44 A A 0.0000
45 S A -1.7517
46 K A -2.2259
47 I A 0.0000
48 V A 0.0000
49 D A -3.0909
50 S A -2.3639
51 L A 0.0000
52 N A -2.8099
53 D A -2.9804
54 D A -1.7006
55 P A -1.0063
56 I A -0.8318
57 F A 0.0000
58 P A -1.1249
59 S A 0.0000
60 K A -2.7855
61 I A 0.0000
62 V A -0.4858
63 L A -0.3337
64 K A -0.2435
65 P A -0.5141
66 V A 0.0000
67 L A 0.0000
68 K A -0.0567
69 S A -0.3845
70 S A -1.0608
71 S A -1.1847
72 E A -1.2580
73 I A 0.0000
74 T A -2.0425
75 E A -3.2260
76 I A 0.0000
77 F A 0.0000
78 E A -3.3977
79 K A -3.0454
80 A A 0.0000
81 N A -1.9805
82 A A -1.6633
83 D A -1.7575
84 P A -1.4161
85 K A -2.0503
86 C A 0.0000
87 A A 0.0000
88 G A 0.0000
89 V A 0.0000
90 I A 0.0000
91 V A 0.0000
92 W A 0.0000
93 M A 0.0000
94 H A 0.0000
95 T A 0.0000
96 F A 0.0717
97 S A 0.0000
98 P A -0.5162
99 S A 0.0000
100 K A -1.7161
101 M A -0.9829
102 W A 0.0000
103 I A -0.4877
104 R A -1.6209
105 G A 0.0000
106 L A 0.0000
107 S A -0.4423
108 I A -0.6047
109 N A -1.5273
110 K A -1.9490
111 K A 0.0000
112 P A 0.0000
113 L A 0.0000
114 L A 0.0000
115 H A 0.0000
116 L A 0.0000
117 H A 0.2589
118 T A 0.0000
119 Q A -0.9719
120 Y A -1.1632
121 N A -1.9986
122 R A -3.1839
123 E A -2.4203
124 I A -0.5004
125 P A -0.4904
126 W A 0.2009
127 D A -1.2117
128 T A -0.4845
129 I A -0.1296
130 D A -1.2629
131 M A -0.3253
132 D A -1.5558
133 Y A -0.5637
134 M A -0.1402
135 N A -0.5765
136 L A 0.0000
137 N A 0.0000
138 Q A 0.0000
139 S A 0.0000
140 A A -0.7938
141 H A -1.4148
142 G A 0.0000
143 D A 0.0000
144 R A -1.8266
145 E A -0.9853
146 H A 0.0000
147 G A -0.3111
148 F A 0.4938
149 I A 0.0000
150 H A 0.0000
151 A A -0.8915
152 R A -1.7495
153 M A -0.9546
154 R A -1.8586
155 L A -1.2833
156 P A -0.9668
157 R A -0.8597
158 K A -0.1155
159 V A 1.1968
160 V A 0.0000
161 V A 1.5661
162 G A -0.4951
163 H A -1.7505
164 W A 0.0000
165 E A -2.7196
166 E A -3.3497
167 K A -3.7187
168 E A -3.5126
169 V A 0.0000
170 R A 0.0000
171 E A -2.6341
172 K A -1.7228
173 I A 0.0000
174 A A 0.0000
175 K A -0.7952
176 W A 0.0000
177 M A 0.0000
178 R A 0.0000
179 V A 0.0000
180 A A 0.0000
181 C A 0.0000
182 A A 0.0000
183 I A 0.0000
184 Q A -0.4723
185 D A 0.0000
186 G A 0.0000
187 R A -0.7308
188 M A -0.1703
189 G A -0.5415
190 Q A -0.7723
191 I A 0.0000
192 V A 0.0000
193 R A 0.0000
194 F A 0.0000
195 G A -1.2592
196 D A -2.0093
197 N A 0.0000
198 M A -1.7619
199 R A -2.8319
200 E A -2.5641
201 V A -1.3024
202 A A -1.0163
203 S A -0.8312
204 T A 0.0000
205 E A -2.2962
206 G A -1.7404
207 D A -1.6310
208 K A -0.6560
209 V A 1.0709
210 E A 0.0326
211 A A 0.0000
212 Q A 0.1897
213 I A 1.6807
214 K A 0.2167
215 L A 0.0000
216 G A -0.0666
217 W A 0.0000
218 S A -0.1817
219 I A 0.0000
220 N A -0.8140
221 T A -0.6558
222 W A -0.6600
223 G A -1.1545
224 V A 0.0000
225 G A -1.8408
226 E A -2.0378
227 L A 0.0000
228 A A 0.0000
229 E A -3.1040
230 R A -2.4346
231 V A 0.0000
232 K A -2.5572
233 A A -1.6208
234 V A 0.0000
235 P A -2.1987
236 E A -3.7309
237 R A -4.1215
238 E A -3.3405
239 V A 0.0000
240 E A -4.6156
241 E A -4.3500
242 L A 0.0000
243 L A 0.0000
244 K A -4.2593
245 E A -3.7273
246 Y A 0.0000
247 R A -3.4013
248 E A -3.7769
249 K A -3.3100
250 Y A 0.0000
251 I A -0.4998
252 M A 0.0000
253 P A 0.0000
254 E A -3.5571
255 E A -4.1007
256 A A 0.0000
257 R A -4.2343
258 K A -4.0687
259 D A -3.2756
260 E A -2.7750
261 Y A -0.8466
262 S A -1.8712
263 L A -2.0974
264 K A -2.0250
265 A A 0.0000
266 I A 0.0000
267 R A -1.7931
268 E A -1.4696
269 Q A 0.0000
270 A A 0.0000
271 K A -1.4992
272 I A 0.0000
273 E A 0.0000
274 I A 0.0000
275 A A 0.0000
276 L A 0.0000
277 R A -1.2806
278 E A -2.1152
279 F A 0.0000
280 L A 0.0000
281 K A -2.9939
282 E A -3.1591
283 K A -2.4179
284 N A -2.3993
285 A A 0.0000
286 V A -0.3461
287 G A 0.0000
288 F A 0.0000
289 T A 0.0000
290 T A 0.0000
291 T A 0.0000
292 F A -0.8058
293 E A -2.1608
294 D A -2.4841
295 L A 0.0000
296 H A -2.5927
297 D A -3.3362
298 D A -3.1356
299 G A -2.3814
300 R A -2.4823
301 L A 0.0000
302 P A -1.3218
303 Q A 0.0000
304 L A 0.0000
305 P A 0.0000
306 G A 0.0000
307 L A 0.0000
308 A A 0.0000
309 V A 0.0000
310 Q A 0.0000
311 R A 0.0000
312 L A 0.0000
313 M A 0.0000
314 E A -0.6483
315 E A -0.6308
316 Y A -0.6977
317 G A -0.2795
318 Y A 0.0000
319 G A 0.0000
320 F A 0.0000
321 G A 0.0000
322 A A 0.0000
323 E A 0.0000
324 G A 0.0000
325 D A 0.0000
326 W A 0.0000
327 K A 0.0000
328 A A 0.0000
329 A A 0.0000
330 G A 0.0000
331 L A 0.0000
332 V A 0.0000
333 R A 0.0000
334 A A 0.0000
335 I A 0.0000
336 K A 0.0000
337 V A 0.0000
338 M A 0.0000
339 G A -0.6079
340 T A -0.6823
341 S A -0.9212
342 L A -1.3614
343 K A -2.5665
344 D A -2.9663
345 P A -1.6730
346 G A -1.4269
347 G A 0.0000
348 T A 0.0000
349 S A 0.0000
350 F A 0.0000
351 M A 0.0000
352 E A -0.4868
353 D A -0.2705
354 Y A 0.9423
355 T A 0.8551
356 Y A 1.1236
357 H A 0.4106
358 L A 1.1432
359 T A 0.0745
360 P A -0.4670
361 G A -0.8713
362 N A -1.0375
363 E A -0.8334
364 L A 0.0000
365 V A 0.0000
366 L A 0.0000
367 G A 0.0000
368 A A 0.0000
369 H A 0.0000
370 M A 0.4416
371 L A 0.0000
372 E A 0.0000
373 V A 0.0000
374 C A 0.0000
375 P A 0.0000
376 T A -0.4886
377 I A 0.0000
378 A A -1.0914
379 T A 0.0000
380 K A -2.9664
381 E A -3.2048
382 K A -2.6674
383 P A -1.6443
384 I A -1.1447
385 R A -1.2623
386 I A 0.0000
387 E A -0.8233
388 V A -0.4129
389 H A -0.6253
390 P A -0.6799
391 L A -0.1535
392 S A -0.0401
393 I A 0.7198
394 G A -0.4411
395 G A -0.8515
396 K A -0.9903
397 A A -0.9170
398 D A -1.1599
399 P A 0.0000
400 A A 0.0000
401 R A 0.0000
402 L A 0.0000
403 V A 0.0000
404 F A 0.0000
405 D A -1.3613
406 G A 0.0000
407 Q A -1.7023
408 E A -1.4022
409 G A 0.0000
410 K A -2.2236
411 P A -1.5999
412 A A -0.7978
413 A A 0.0000
414 V A 0.0000
415 N A 0.0000
416 A A 0.0000
417 S A 0.0000
418 I A 0.0000
419 V A 0.0000
420 D A -1.6788
421 M A -1.6352
422 E A -2.4787
423 G A -2.1590
424 N A -2.3222
425 R A -1.9794
426 F A 0.0000
427 R A 0.0000
428 L A 0.0000
429 V A 0.0000
430 V A 0.0000
431 N A 0.0000
432 K A -0.6535
433 V A 0.0000
434 L A -0.1298
435 S A 0.0000
436 V A -0.7322
437 P A -1.2635
438 I A 0.0000
439 E A -3.1530
440 R A -3.5683
441 K A -3.2220
442 M A -1.8989
443 P A -1.6378
444 K A -1.8916
445 L A -0.8636
446 P A -0.4805
447 T A 0.0000
448 A A 0.0000
449 R A 0.0000
450 V A 0.0000
451 L A 0.0000
452 W A 0.0000
453 K A -0.6488
454 P A 0.0000
455 L A -1.3390
456 P A -2.0643
457 D A -1.9703
458 F A -1.2640
459 K A -2.2333
460 R A -2.1201
461 A A 0.0000
462 T A -0.1274
463 T A 0.2098
464 A A 0.0000
465 W A 1.0912
466 I A 2.2031
467 L A 1.4722
468 A A 0.0000
469 G A 0.5360
470 G A 0.3251
471 S A 0.0000
472 H A -0.4818
473 H A 0.0000
474 T A 0.0000
475 A A 0.0000
476 F A 0.0000
477 S A 0.0000
478 T A 0.0000
479 A A -1.0855
480 I A 0.0000
481 D A -0.7422
482 V A -0.2198
483 E A -0.4219
484 Y A 0.0000
485 L A 0.0000
486 I A 0.1801
487 D A 0.0000
488 W A 0.0000
489 A A 0.0000
490 E A -1.0992
491 A A -0.9265
492 L A 0.0000
493 E A -1.2684
494 I A 0.0000
495 E A 0.0000
496 Y A 0.2279
497 V A 0.0000
498 V A 0.0416
499 I A 0.0000
500 D A -1.9255
501 E A -2.9148
502 N A -2.5647
503 L A 0.0000
504 D A -3.4925
505 L A -2.6236
506 E A -3.6196
507 D A -4.0073
508 F A 0.0000
509 K A -2.9275
510 K A -3.3520
511 E A -2.5163
512 L A 0.0000
513 R A -2.3165
514 W A -0.1898
515 N A -0.2962
516 E A -0.7235
517 L A 1.4541
518 Y A 1.2118
519 W A 0.2467
520 G A 0.1213
521 L A 1.4995
522 L A 1.4366
523 K A 0.4373
524 R A -0.4514
525 L A 1.6369
526 L A 1.6064
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Laboratory of Theory of Biopolymers 2018