Project name: 97b31eaea854943

Status: done

Started: 2026-07-18 09:49:21
Settings
Chain sequence(s) A: MGVLKFKHIFFRSFVKSSGVSQIVFTFLLIPCCLTLNFRAPPVIPNVPFLWAWNAPSEFCLGKFDEPLDMSLFSFIGSPRINATGQGVTIFYVDRLGYYPYIDSITGVTVNGGIPQKISLQDHLDKAKKDITFYMPVDNLGMAVIDWEEWRPTWARNWKPKDVYKNRSIELVQQQNVQLSLTEATEKAKQEFEKAGKDFLVETIKLGKLLRPNHLWGYYLFPDCYNHHYKKPGYNGSCFNVEIKRNDDLSWLWNESTALYPSIYLNTQQSPVAATLYVRNRVREAIRVSKIPDAKSPLPVFAYTRIVFTDQVLKFLSQDELVYTFGETVALGASGIVIWGTLSIMRSMKSCLLLDNYMETILNPYIINVTLAAKMCSQVLCQEQGVCIRKNWNSSDYLHLNPDNFAIQLEKGGKFTVRGKPTLEDLEQFSEKFYCSCYSTLSCKEKADVKDTDAVDVCIADGVCIDAFLKPPMETEEPQIFYNASPSTLSATMFIVSILFLIISSVASL
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                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:07:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:24)
Show buried residues

Minimal score value
-3.7025
Maximal score value
5.0638
Average score
-0.2964
Total score value
-150.8601

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 1.5367
2 G A 1.1188
3 V A 2.3280
4 L A 1.9362
5 K A -0.1343
6 F A 0.9772
7 K A -0.7063
8 H A 0.2208
9 I A 2.5968
10 F A 2.8824
11 F A 2.5800
12 R A 0.6515
13 S A 1.2610
14 F A 2.3788
15 V A 1.6110
16 K A -0.5002
17 S A -0.4073
18 S A -0.3481
19 G A -0.1821
20 V A 1.0506
21 S A 0.7889
22 Q A 0.8404
23 I A 3.3580
24 V A 3.7295
25 F A 3.7133
26 T A 3.2070
27 F A 4.1632
28 L A 4.0491
29 L A 3.8855
30 I A 3.6935
31 P A 2.1728
32 C A 2.2094
33 C A 2.0972
34 L A 2.1075
35 T A 0.9551
36 L A 0.4934
37 N A -0.2523
38 F A -0.4205
39 R A 0.0000
40 A A -0.2383
41 P A -0.0303
42 P A -0.0647
43 V A 0.4312
44 I A 0.2631
45 P A -0.4959
46 N A -1.2821
47 V A -0.0259
48 P A -0.4031
49 F A 0.0000
50 L A 0.0000
51 W A 0.0000
52 A A 0.0000
53 W A 0.0000
54 N A 0.0000
55 A A 0.0000
56 P A 0.0000
57 S A -0.0403
58 E A -0.7264
59 F A 1.1873
60 C A 0.0000
61 L A -0.6684
62 G A 0.0000
63 K A -1.6540
64 F A -0.2420
65 D A -2.0152
66 E A -2.5761
67 P A -1.5125
68 L A 0.0000
69 D A -1.3325
70 M A -0.2798
71 S A -0.7589
72 L A 0.0000
73 F A 0.0000
74 S A 0.2343
75 F A 0.0000
76 I A 0.6902
77 G A 0.0000
78 S A 0.0000
79 P A 0.1050
80 R A -0.0647
81 I A 0.6410
82 N A -0.4299
83 A A -0.2668
84 T A 0.0350
85 G A -0.2753
86 Q A -0.1857
87 G A -0.0736
88 V A 0.0000
89 T A 0.0000
90 I A 0.0000
91 F A 0.0000
92 Y A -0.1470
93 V A -0.5901
94 D A -1.3125
95 R A -0.4137
96 L A 0.0000
97 G A 0.0000
98 Y A -0.4106
99 Y A 0.0000
100 P A 0.0000
101 Y A 0.0473
102 I A 0.0000
103 D A 0.5169
104 S A 0.5772
105 I A 1.8775
106 T A 1.0087
107 G A 0.7163
108 V A 1.4725
109 T A 0.4928
110 V A 0.2960
111 N A -0.3159
112 G A -0.7218
113 G A 0.0000
114 I A 0.0000
115 P A 0.0000
116 Q A -1.5550
117 K A -1.7717
118 I A -1.1313
119 S A -1.2430
120 L A -1.2129
121 Q A -2.1828
122 D A -2.6148
123 H A 0.0000
124 L A -1.8459
125 D A -2.5290
126 K A -2.2247
127 A A 0.0000
128 K A -1.9461
129 K A -2.1285
130 D A -1.1903
131 I A 0.0000
132 T A -0.0701
133 F A 0.9265
134 Y A 0.0000
135 M A 0.0000
136 P A 0.6127
137 V A 0.9939
138 D A -0.7335
139 N A -1.2927
140 L A -0.3812
141 G A 0.0000
142 M A 0.0000
143 A A 0.0000
144 V A 0.0000
145 I A 0.0000
146 D A -0.2435
147 W A 0.0000
148 E A -0.9564
149 E A -0.9305
150 W A 0.0000
151 R A 0.0000
152 P A 0.0000
153 T A -0.7249
154 W A 0.0000
155 A A -0.0573
156 R A 0.0000
157 N A 0.0000
158 W A -0.3553
159 K A -1.6479
160 P A -1.3129
161 K A -1.2113
162 D A -1.1015
163 V A -0.8327
164 Y A 0.0000
165 K A -1.2247
166 N A -1.7648
167 R A -1.7641
168 S A 0.0000
169 I A -2.0722
170 E A -2.2213
171 L A -1.8381
172 V A -1.7796
173 Q A -1.6264
174 Q A -2.0093
175 Q A -1.9394
176 N A -1.2165
177 V A 0.2191
178 Q A -0.7867
179 L A -0.5824
180 S A 0.0829
181 L A 0.5235
182 T A -0.6552
183 E A -2.1494
184 A A 0.0000
185 T A -2.1932
186 E A -3.4313
187 K A -3.4303
188 A A 0.0000
189 K A -3.2184
190 Q A -3.7025
191 E A -3.6419
192 F A 0.0000
193 E A -2.3696
194 K A -2.8388
195 A A -1.9498
196 G A 0.0000
197 K A -1.5501
198 D A -1.2214
199 F A 0.0000
200 L A 0.0000
201 V A -0.9393
202 E A -1.4284
203 T A 0.0000
204 I A 0.0000
205 K A -0.9424
206 L A -0.3549
207 G A 0.0000
208 K A -0.3582
209 L A 0.8976
210 L A 0.3835
211 R A -0.3904
212 P A -0.8513
213 N A -1.3370
214 H A 0.0000
215 L A -0.0879
216 W A 0.0000
217 G A 0.0000
218 Y A 0.0000
219 Y A 0.0521
220 L A 0.0839
221 F A 0.0000
222 P A 0.0000
223 D A 0.0000
224 C A 0.0000
225 Y A -0.0416
226 N A 0.0000
227 H A -1.6231
228 H A -2.1895
229 Y A -1.9448
230 K A -3.0475
231 K A -3.0705
232 P A -1.8333
233 G A -1.5121
234 Y A -1.5171
235 N A -1.3071
236 G A 0.0000
237 S A -0.5759
238 C A 0.0000
239 F A 0.4660
240 N A -0.6945
241 V A 0.1358
242 E A 0.0000
243 I A -0.7980
244 K A -2.1100
245 R A -1.6049
246 N A 0.0000
247 D A -1.6878
248 D A -2.4588
249 L A 0.0000
250 S A -0.9235
251 W A -0.6913
252 L A 0.0000
253 W A 0.0000
254 N A -1.4579
255 E A -1.1636
256 S A 0.0000
257 T A -0.4009
258 A A 0.0000
259 L A 0.0000
260 Y A 0.0000
261 P A 0.0000
262 S A 0.0000
263 I A 0.0000
264 Y A 0.1573
265 L A 0.0000
266 N A -0.8567
267 T A -1.2618
268 Q A -1.4805
269 Q A -0.8717
270 S A -0.2253
271 P A 0.1149
272 V A 1.5221
273 A A 0.0000
274 A A 0.0000
275 T A 0.3623
276 L A 0.1696
277 Y A 0.0000
278 V A 0.0000
279 R A 0.0000
280 N A 0.0000
281 R A 0.0000
282 V A 0.0000
283 R A -0.8846
284 E A 0.0000
285 A A 0.0000
286 I A 0.0000
287 R A -0.8129
288 V A 0.0000
289 S A 0.0000
290 K A -1.4568
291 I A -0.6145
292 P A -1.2897
293 D A -2.0944
294 A A -1.6204
295 K A -2.1894
296 S A -1.4170
297 P A 0.0000
298 L A -0.5345
299 P A 0.0186
300 V A 0.0000
301 F A 0.0000
302 A A 0.0000
303 Y A 0.0000
304 T A 0.0000
305 R A 0.0000
306 I A 0.0000
307 V A 0.0000
308 F A 0.0000
309 T A -0.5797
310 D A -1.3577
311 Q A -1.2242
312 V A 0.2590
313 L A 0.8779
314 K A -1.0117
315 F A -0.0218
316 L A 0.0000
317 S A -1.1237
318 Q A -1.4511
319 D A -2.2203
320 E A -1.3292
321 L A 0.0000
322 V A -0.6723
323 Y A -0.1477
324 T A 0.0000
325 F A 0.0000
326 G A 0.0000
327 E A 0.0000
328 T A 0.0000
329 V A 0.0000
330 A A 0.0000
331 L A 0.0000
332 G A 0.0000
333 A A 0.0000
334 S A 0.0914
335 G A 0.0000
336 I A 0.0000
337 V A 0.0000
338 I A 0.0000
339 W A 0.1942
340 G A 0.0000
341 T A 0.5285
342 L A 1.0229
343 S A 0.5451
344 I A 0.0000
345 M A 0.0000
346 R A -1.2713
347 S A -0.5152
348 M A -0.1631
349 K A -1.1489
350 S A -0.2332
351 C A 0.0000
352 L A -0.1481
353 L A 0.5871
354 L A 0.0000
355 D A -1.3170
356 N A -1.2599
357 Y A 0.0000
358 M A 0.0000
359 E A -1.6120
360 T A -0.7978
361 I A -0.2388
362 L A 0.0000
363 N A 0.0000
364 P A -0.2017
365 Y A 0.0000
366 I A 0.0000
367 I A 0.0000
368 N A -0.3130
369 V A 0.0000
370 T A 0.0000
371 L A 0.0000
372 A A 0.0000
373 A A -0.1250
374 K A -0.8097
375 M A 0.0000
376 C A 0.0000
377 S A 0.0000
378 Q A -1.5993
379 V A 0.0000
380 L A 0.0000
381 C A 0.0000
382 Q A -2.5679
383 E A -2.6122
384 Q A -1.9074
385 G A 0.0000
386 V A -0.3070
387 C A 0.0000
388 I A 0.0000
389 R A 0.0000
390 K A -2.7057
391 N A -2.2954
392 W A -1.2379
393 N A -1.4666
394 S A -1.2710
395 S A -0.6599
396 D A -1.0553
397 Y A -0.1017
398 L A 0.0000
399 H A -0.4295
400 L A 0.0000
401 N A -1.6543
402 P A -1.4716
403 D A -2.3700
404 N A -2.1525
405 F A 0.0000
406 A A -1.2544
407 I A -0.4772
408 Q A -1.2855
409 L A -1.3167
410 E A -2.5670
411 K A -2.8490
412 G A -2.1354
413 G A -2.3031
414 K A -2.8278
415 F A 0.0000
416 T A -1.1941
417 V A -1.1082
418 R A -2.4832
419 G A -2.5408
420 K A -2.1046
421 P A 0.0000
422 T A -0.7574
423 L A -1.0849
424 E A -2.1790
425 D A 0.0000
426 L A 0.0000
427 E A -2.6396
428 Q A -2.5638
429 F A 0.0000
430 S A -2.3882
431 E A -2.8936
432 K A -2.5132
433 F A 0.0000
434 Y A -1.0362
435 C A 0.0000
436 S A 0.0000
437 C A 0.0000
438 Y A 0.0000
439 S A -0.5645
440 T A -0.1209
441 L A 0.2139
442 S A -0.4848
443 C A 0.0000
444 K A -2.8472
445 E A -3.0786
446 K A -2.4769
447 A A -1.7321
448 D A -2.3152
449 V A 0.0000
450 K A -2.8321
451 D A -3.0217
452 T A 0.0000
453 D A -1.7353
454 A A -1.0521
455 V A 0.0000
456 D A -2.1766
457 V A 0.0000
458 C A -0.6571
459 I A -0.1879
460 A A -0.6618
461 D A -1.9688
462 G A -1.2072
463 V A 0.0000
464 C A -0.9653
465 I A 0.0000
466 D A -2.4574
467 A A 0.0000
468 F A 0.5190
469 L A -0.3168
470 K A -0.8900
471 P A -0.5303
472 P A -0.4542
473 M A -0.4559
474 E A -2.2782
475 T A -2.1420
476 E A -3.4077
477 E A -3.1778
478 P A -1.3914
479 Q A -0.4070
480 I A 2.2408
481 F A 2.8248
482 Y A 2.0504
483 N A 0.1259
484 A A -0.0966
485 S A -0.5368
486 P A -0.4081
487 S A -0.0967
488 T A 0.4652
489 L A 1.4384
490 S A 0.6692
491 A A 0.8556
492 T A 1.7885
493 M A 2.9311
494 F A 4.0577
495 I A 4.5226
496 V A 4.5018
497 S A 3.7695
498 I A 5.0600
499 L A 5.0176
500 F A 5.0638
501 L A 4.7353
502 I A 5.0164
503 I A 4.2728
504 S A 2.3654
505 S A 1.7980
506 V A 2.5553
507 A A 1.3640
508 S A 1.0158
509 L A 1.7459
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Laboratory of Theory of Biopolymers 2018