Project name: HAcons_af_m3

Status: done

Started: 2024-04-18 08:34:12
Settings
Chain sequence(s) A: MENIVLLLAIVSLVKSDQICIGYHANNSTEQVDTIMEKNVTVTHAQDILEKTHNGKLCDLNGVKPLILKDCSVAGWLLGNPMCDEFIRVPEWSYIVERANPANDLCYPGSLNDYEELKHLLSRINHFEKILIIPKSSWPNHETSLGVSAACPYQGAPSFFRNVVWLIKKNDAYPTIKISYNNTNREDLLILWGIHHSNNAEEQTNLYKNPTTYISVGTSTLNQRLVPKIATRSQVNGQRGRMDFFWTILKPDDAIHFESNGNFIAPEYAYKIVKKGDSTIMKSGVEYGHCNTKCQTPVGAINSSMPFHNIHPLTIGECPKYVKSNKLVLATGLRNSPLREKRRKRGLFGAIAGFIEGGWQGMVDGWYGYHHSNEQGSGYAADKESTQKAIDGVTNKVNSIIDKMNPQFEAVGREYNNKERRIENLNKKMEDGFLDVWTYNAELLVLMENERTLDFHDSNVKNLYDKVRLQLRDNAKELGNGCFEFYHKCDNECMESVRNGTYDYPQYSEEARLKREEISGVKLESIGTYQILSIYSTAASSLALAIMMAGLSLWMCSNGSLQCRICI
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                                          (00:06:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:20)
Show buried residues

Minimal score value
-4.0494
Maximal score value
4.5051
Average score
-0.6288
Total score value
-356.5357

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 0.8794
2 E A -0.3562
3 N A 0.5523
4 I A 3.0310
5 V A 3.3637
6 L A 3.9003
7 L A 4.3697
8 L A 4.5051
9 A A 3.8511
10 I A 4.4592
11 V A 4.2402
12 S A 2.6525
13 L A 2.6097
14 V A 1.6489
15 K A -0.8109
16 S A -0.8460
17 D A 0.0000
18 Q A -0.9834
19 I A 0.0000
20 C A -0.2791
21 I A 0.0000
22 G A 0.0000
23 Y A 0.0000
24 H A 0.0000
25 A A 0.0000
26 N A -1.1561
27 N A -1.7897
28 S A -1.3205
29 T A -1.3407
30 E A -1.9832
31 Q A -1.9768
32 V A 0.0000
33 D A -1.5649
34 T A 0.0000
35 I A 0.5293
36 M A 0.3482
37 E A -1.8930
38 K A -2.6851
39 N A -2.7953
40 V A 0.0000
41 T A -1.3217
42 V A 0.0000
43 T A 0.0000
44 H A -0.9997
45 A A -1.0349
46 Q A -1.1975
47 D A -1.3442
48 I A 0.0000
49 L A 0.0000
50 E A -1.4373
51 K A -1.7817
52 T A -1.2557
53 H A -1.3609
54 N A -1.2578
55 G A -0.9425
56 K A -1.4174
57 L A 0.0000
58 C A 0.0000
59 D A -2.0153
60 L A 0.0000
61 N A -2.4032
62 G A -1.8061
63 V A -1.6510
64 K A -2.1408
65 P A -0.8390
66 L A 0.0000
67 I A -0.8985
68 L A 0.0000
69 K A -2.4170
70 D A -2.2449
71 C A 0.0000
72 S A 0.0000
73 V A 0.0000
74 A A 0.0000
75 G A 0.0000
76 W A 0.0000
77 L A 0.0000
78 L A 0.0000
79 G A 0.0000
80 N A 0.0000
81 P A 0.0000
82 M A -0.3191
83 C A 0.0000
84 D A -1.4094
85 E A -2.0360
86 F A 0.0000
87 I A -0.9313
88 R A -2.1641
89 V A -1.3955
90 P A -1.6208
91 E A -2.1800
92 W A 0.0000
93 S A 0.0000
94 Y A 0.0000
95 I A 0.0000
96 V A 0.0000
97 E A 0.0000
98 R A -2.5559
99 A A -1.6124
100 N A -1.9935
101 P A -1.8867
102 A A -1.1227
103 N A -0.9355
104 D A -0.9212
105 L A -0.4050
106 C A 0.0000
107 Y A 0.0000
108 P A 0.0000
109 G A -0.4025
110 S A -0.6788
111 L A 0.0000
112 N A -1.6888
113 D A -2.6579
114 Y A -1.7183
115 E A -2.0984
116 E A -2.7261
117 L A 0.0000
118 K A -1.2992
119 H A -1.5877
120 L A -1.0626
121 L A 0.0000
122 S A 0.0000
123 R A -1.9124
124 I A 0.0000
125 N A -2.2851
126 H A -1.7707
127 F A 0.0000
128 E A -1.8632
129 K A -0.8563
130 I A 0.3700
131 L A 1.1734
132 I A 0.0000
133 I A 0.0000
134 P A -0.4570
135 K A -1.3748
136 S A -1.0658
137 S A -0.7834
138 W A 0.0000
139 P A -1.2641
140 N A -1.9130
141 H A 0.0000
142 E A -0.8936
143 T A -0.3519
144 S A 0.4384
145 L A 1.5000
146 G A 0.0000
147 V A 1.2019
148 S A 0.0000
149 A A -0.2273
150 A A 0.0000
151 C A 0.0000
152 P A -0.1798
153 Y A -0.2444
154 Q A -1.1972
155 G A -0.9636
156 A A -0.4470
157 P A 0.0011
158 S A 0.1657
159 F A 0.3412
160 F A 0.0000
161 R A -0.9939
162 N A 0.0000
163 V A 0.0000
164 V A 0.0000
165 W A 0.0000
166 L A 0.0000
167 I A 0.0000
168 K A -2.0782
169 K A -2.4068
170 N A -2.8481
171 D A -3.1841
172 A A -2.1812
173 Y A 0.0000
174 P A -0.9297
175 T A -0.7521
176 I A 0.0000
177 K A -1.8953
178 I A -0.8030
179 S A -0.9326
180 Y A -0.6436
181 N A -2.0562
182 N A 0.0000
183 T A -1.7949
184 N A -2.1291
185 R A -2.6964
186 E A 0.0000
187 D A -2.0559
188 L A 0.0000
189 L A 0.0000
190 I A 0.0000
191 L A 0.0000
192 W A 0.0000
193 G A 0.0000
194 I A 0.0000
195 H A 0.0000
196 H A 0.0000
197 S A 0.0000
198 N A 0.0000
199 N A -1.2065
200 A A -1.2243
201 E A -2.6601
202 E A -1.9559
203 Q A 0.0000
204 T A -2.3028
205 N A -2.5829
206 L A -1.4726
207 Y A 0.0000
208 K A -2.7145
209 N A -1.2771
210 P A -1.0113
211 T A -0.1042
212 T A 0.0000
213 Y A 0.3987
214 I A 0.0000
215 S A -1.2428
216 V A 0.0000
217 G A -1.1875
218 T A -0.8787
219 S A -0.9205
220 T A -0.4811
221 L A -0.6877
222 N A -1.7848
223 Q A -1.6063
224 R A -1.6972
225 L A -0.0598
226 V A 1.1728
227 P A 0.2668
228 K A -0.9311
229 I A -0.0416
230 A A -0.4216
231 T A -0.8247
232 R A -1.0542
233 S A -1.2786
234 Q A -1.9206
235 V A -0.9402
236 N A -1.5613
237 G A -1.4954
238 Q A -1.6104
239 R A -1.9868
240 G A 0.0000
241 R A -0.9108
242 M A 0.0000
243 D A -0.4667
244 F A 0.0000
245 F A -0.2253
246 W A 0.0551
247 T A 0.0286
248 I A -0.0051
249 L A 0.0000
250 K A -2.8851
251 P A -2.8098
252 D A -3.0802
253 D A -2.0417
254 A A -1.5587
255 I A 0.0000
256 H A -1.5099
257 F A 0.0000
258 E A -1.3955
259 S A 0.0000
260 N A -0.6973
261 G A 0.0000
262 N A 0.0000
263 F A 0.0000
264 I A 0.0000
265 A A 0.0000
266 P A 0.0000
267 E A 0.0000
268 Y A 0.5717
269 A A 0.0000
270 Y A 0.0000
271 K A -1.1648
272 I A 0.0000
273 V A -1.4121
274 K A -2.1541
275 K A -2.8360
276 G A -2.3626
277 D A -2.7491
278 S A 0.0000
279 T A 0.0000
280 I A 0.0000
281 M A 0.0000
282 K A -1.7729
283 S A -1.3005
284 G A -1.3842
285 V A -0.9867
286 E A -1.8560
287 Y A -1.2303
288 G A -1.3519
289 H A -1.7164
290 C A -1.4273
291 N A -2.4658
292 T A 0.0000
293 K A -2.2499
294 C A 0.0000
295 Q A 0.0000
296 T A 0.0000
297 P A -0.0957
298 V A -0.0444
299 G A 0.0000
300 A A 0.0000
301 I A 0.0000
302 N A -1.9068
303 S A -1.0603
304 S A -0.9170
305 M A -0.5119
306 P A 0.0000
307 F A 0.0000
308 H A 0.0000
309 N A -1.4703
310 I A -0.6126
311 H A -0.3409
312 P A -0.4042
313 L A -0.0827
314 T A 0.0000
315 I A 0.0000
316 G A 0.0000
317 E A -2.5051
318 C A 0.0000
319 P A 0.0000
320 K A -0.3599
321 Y A -0.3227
322 V A 0.0000
323 K A -2.2224
324 S A 0.0000
325 N A -2.2671
326 K A -1.8565
327 L A 0.0000
328 V A 0.0000
329 L A 0.0000
330 A A 0.0000
331 T A -0.3107
332 G A 0.0000
333 L A 0.0000
334 R A -0.6313
335 N A 0.0000
336 S A 0.0000
337 P A -0.7112
338 L A -0.4760
339 R A -2.8046
340 E A -2.9662
341 K A -4.0494
342 R A -3.9428
343 R A -3.9051
344 K A -3.5302
345 R A -2.9859
346 G A 0.0000
347 L A 1.0803
348 F A 1.0997
349 G A 0.0916
350 A A 0.0000
351 I A 0.0000
352 A A -2.6158
353 G A -1.4597
354 F A -0.7266
355 I A 0.0000
356 E A -3.0743
357 G A -1.4852
358 G A 0.0000
359 W A -0.1574
360 Q A -1.1515
361 G A -0.6226
362 M A 0.0000
363 V A 0.6028
364 D A -1.1537
365 G A -1.0210
366 W A 0.0000
367 Y A 0.0000
368 G A 0.0000
369 Y A 0.0000
370 H A -0.0212
371 H A -0.4903
372 S A -1.3171
373 N A -2.2810
374 E A -3.0330
375 Q A -2.5374
376 G A -1.7308
377 S A -0.9399
378 G A -0.0308
379 Y A 0.5860
380 A A -0.1851
381 A A -0.8274
382 D A 0.0000
383 K A -3.3021
384 E A -3.5314
385 S A -2.3637
386 T A 0.0000
387 Q A -3.0748
388 K A -3.2539
389 A A 0.0000
390 I A -1.1379
391 D A -2.4072
392 G A -1.9954
393 V A 0.0000
394 T A -1.4263
395 N A -2.2094
396 K A -1.5247
397 V A 0.0000
398 N A -2.4636
399 S A -2.1103
400 I A 0.0000
401 I A -1.8706
402 D A -3.1710
403 K A -3.0709
404 M A -2.0462
405 N A -2.7296
406 P A -2.2371
407 Q A -1.9269
408 F A -1.2895
409 E A -2.1083
410 A A -1.2633
411 V A -0.3241
412 G A -0.9001
413 R A -1.5959
414 E A -1.2539
415 Y A -1.9452
416 N A -2.2066
417 N A -3.1734
418 K A -3.4028
419 E A -3.0566
420 R A -3.7651
421 R A -3.0082
422 I A -1.4121
423 E A -2.7302
424 N A -2.0416
425 L A -1.1222
426 N A -1.6718
427 K A -2.4708
428 K A -2.2464
429 M A -0.8175
430 E A -1.2368
431 D A -2.1616
432 G A -0.7477
433 F A 1.3292
434 L A -0.2422
435 D A -0.7464
436 V A 1.6129
437 W A 0.6520
438 T A 0.0213
439 Y A 0.7888
440 N A -0.2241
441 A A 0.0000
442 E A -0.7286
443 L A 0.3859
444 L A 0.2058
445 V A 0.0000
446 L A -0.0403
447 M A 0.2588
448 E A -0.6859
449 N A 0.0000
450 E A -0.6575
451 R A -1.5611
452 T A 0.0000
453 L A 0.0000
454 D A -0.2222
455 F A 0.4154
456 H A 0.0000
457 D A 0.0000
458 S A 0.1057
459 N A -0.8416
460 V A 0.0000
461 K A -1.1932
462 N A -2.1556
463 L A 0.0000
464 Y A -1.2842
465 D A -1.9838
466 K A -1.5884
467 V A 0.0000
468 R A -2.2985
469 L A -0.3058
470 Q A -1.1052
471 L A 0.0000
472 R A -2.4925
473 D A -2.3463
474 N A 0.0000
475 A A 0.0000
476 K A -2.2784
477 E A -2.5430
478 L A -0.5950
479 G A -1.1907
480 N A -1.7089
481 G A 0.0000
482 C A -0.8554
483 F A 0.0000
484 E A -0.9964
485 F A 0.0000
486 Y A -0.8963
487 H A 0.0000
488 K A -2.2829
489 C A 0.0000
490 D A -2.7769
491 N A -2.5696
492 E A -2.6495
493 C A 0.0000
494 M A 0.0000
495 E A -2.3652
496 S A -2.0612
497 V A 0.0000
498 R A -1.3795
499 N A -2.0311
500 G A -1.3863
501 T A -1.2516
502 Y A 0.0000
503 D A -2.0765
504 Y A -1.5320
505 P A -1.6349
506 Q A -2.2043
507 Y A -2.1180
508 S A -2.3996
509 E A -2.9637
510 E A -2.7750
511 A A 0.0000
512 R A -2.7771
513 L A -1.3089
514 K A -1.8292
515 R A -1.6542
516 E A -1.6660
517 E A -1.5564
518 I A 0.5012
519 S A -0.2621
520 G A -0.2958
521 V A 0.5181
522 K A -0.9947
523 L A 0.4730
524 E A -0.8273
525 S A 0.4812
526 I A 2.1617
527 G A 0.7950
528 T A 1.4283
529 Y A 2.3861
530 Q A 1.4231
531 I A 2.7658
532 L A 3.1291
533 S A 1.8818
534 I A 2.6409
535 Y A 2.6504
536 S A 1.5125
537 T A 1.1834
538 A A 1.4155
539 A A 1.3029
540 S A 1.0828
541 S A 1.4289
542 L A 2.6159
543 A A 2.3655
544 L A 2.9082
545 A A 2.8087
546 I A 3.5899
547 M A 3.2813
548 M A 3.1139
549 A A 2.4231
550 G A 2.3291
551 L A 2.5385
552 S A 2.1828
553 L A 2.4174
554 W A 2.0711
555 M A 1.1820
556 C A 0.5174
557 S A 0.0976
558 N A -0.9177
559 G A -0.7481
560 S A -0.3340
561 L A 0.2655
562 Q A -0.9529
563 C A 0.0825
564 R A -0.3993
565 I A 2.0022
566 C A 2.1681
567 I A 2.7100
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Laboratory of Theory of Biopolymers 2018