Project name: HAcons_af_a

Status: done

Started: 2024-04-18 08:33:14
Settings
Chain sequence(s) A: MENIVLLLAIVSLVKSDQICIGYHANNSTEQVDTIMEKNVTVTHAQDILEKTHNGKLCDLNGVKPLILKDCSVAGWLLGNPMCDEFIRVPEWSYIVERANPANDLCYPGSLNDYEELKHLLSRINHFEKILIIPKSSWPNHETSLGVSAACPYQGAPSFFRNVVWLIKKNDAYPTIKISYNNTNREDLLILWGIHHSNNAEEQTNLYKNPTTYISVGTSTLNQRLVPKIATRSQVNGQRGRMDFFWTILKPDDAIHFESNGNFIAPEYAYKIVKKGDSTIMKSGVEYGHCNTKCQTPVGAINSSMPFHNIHPLTIGECPKYVKSNKLVLATGLRNSPLREKRRKRGLFGAIAGFIEGGWQGMVDGWYGYHHSNEQGSGYAADKESTQKAIDGVTNKVNSIIDKMNTQFEAVGREFNNLERRIENLNKKMEDGFLDVWTYNAELLVLMENERTLDFHDSNVKNLYDKVRLQLRDNAKELGNGCFEFYHKCDNECMESVRNGTYDYPQYSEEARLKREEISGVKLESIGTYQILSIYSTAASSLALAIMMAGLSLWMCSNGSLQCRICI
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                                          (00:06:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:25)
Show buried residues

Minimal score value
-3.96
Maximal score value
4.5051
Average score
-0.6124
Total score value
-347.2133

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 2.6105
14 V A 1.6495
15 K A -0.8096
16 S A -0.8429
17 D A 0.0000
18 Q A -1.0203
19 I A 0.0000
20 C A -0.3141
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 -1.1588
27 N A -1.7898
28 S A -1.3174
29 T A -1.3350
30 E A -1.9725
31 Q A -1.9595
32 V A 0.0000
33 D A -1.4375
34 T A 0.0000
35 I A 0.6681
36 M A 0.6538
37 E A -1.2968
38 K A -2.4419
39 N A -2.6788
40 V A 0.0000
41 T A -1.3207
42 V A 0.0000
43 T A 0.0000
44 H A -1.0004
45 A A -1.0313
46 Q A -1.1975
47 D A -1.3493
48 I A 0.0000
49 L A 0.0000
50 E A -1.4406
51 K A -1.7849
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 -1.9963
60 L A 0.0000
61 N A -2.3369
62 G A -1.7897
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 -1.6822
115 E A -2.0264
116 E A -2.6915
117 L A 0.0000
118 K A -1.2790
119 H A -1.5472
120 L A -1.0437
121 L A 0.0000
122 S A 0.0000
123 R A -1.9062
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 -2.3560
277 D A -2.7345
278 S A 0.0000
279 T A 0.0000
280 I A 0.0000
281 M A 0.0000
282 K A -1.7689
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 -2.4402
292 T A 0.0000
293 K A -2.0286
294 C A 0.0000
295 Q A 0.0000
296 T A 0.0000
297 P A -0.0931
298 V A -0.0429
299 G A 0.0000
300 A A 0.0000
301 I A 0.0000
302 N A -1.8814
303 S A -1.0443
304 S A -0.8874
305 M A -0.5028
306 P A 0.0000
307 F A 0.0000
308 H A 0.0000
309 N A -1.4815
310 I A -0.6208
311 H A -0.3431
312 P A -0.4181
313 L A -0.0771
314 T A 0.0000
315 I A 0.0000
316 G A 0.0000
317 E A -2.1328
318 C A 0.0000
319 P A 0.0000
320 K A -0.2840
321 Y A -0.3475
322 V A 0.0000
323 K A -2.2391
324 S A 0.0000
325 N A -2.2812
326 K A -1.8863
327 L A 0.0000
328 V A 0.0000
329 L A 0.0000
330 A A 0.0000
331 T A -0.3120
332 G A 0.0000
333 L A 0.0000
334 R A -0.5937
335 N A 0.0000
336 S A 0.0000
337 P A -0.7196
338 L A -0.4864
339 R A -2.8153
340 E A -2.9196
341 K A -3.9600
342 R A -3.7846
343 R A -3.5612
344 K A -2.8052
345 R A -2.6250
346 G A -0.1712
347 L A 1.2913
348 F A 1.4312
349 G A 0.3236
350 A A 0.0000
351 I A 0.0000
352 A A -2.4536
353 G A -1.2782
354 F A -0.6101
355 I A 0.0000
356 E A -3.0481
357 G A -1.4841
358 G A 0.0000
359 W A -0.1599
360 Q A -1.1516
361 G A -0.6281
362 M A 0.0000
363 V A 0.5986
364 D A -1.0939
365 G A -0.9314
366 W A 0.0000
367 Y A 0.0000
368 G A 0.0000
369 Y A 0.0000
370 H A -0.0779
371 H A -0.7192
372 S A -1.4451
373 N A -2.4020
374 E A -3.1050
375 Q A -2.6685
376 G A -1.9070
377 S A -1.0871
378 G A -0.0989
379 Y A 0.5388
380 A A -0.2323
381 A A 0.0000
382 D A 0.0000
383 K A -2.8983
384 E A -3.3381
385 S A -2.2462
386 T A 0.0000
387 Q A -2.9674
388 K A -3.1990
389 A A 0.0000
390 I A -1.1418
391 D A -2.4102
392 G A -1.9970
393 V A 0.0000
394 T A -1.4263
395 N A -2.2094
396 K A -1.5230
397 V A 0.0000
398 N A -2.4636
399 S A -2.1080
400 I A 0.0000
401 I A -1.8658
402 D A -3.1559
403 K A -3.0502
404 M A -1.9944
405 N A -2.6396
406 T A -2.0397
407 Q A -1.7645
408 F A -1.0797
409 E A -2.0021
410 A A -1.2164
411 V A -0.3225
412 G A -0.8694
413 R A -1.5182
414 E A -1.1504
415 F A -1.2483
416 N A -1.0765
417 N A -1.5960
418 L A -0.1951
419 E A -1.6437
420 R A -2.9304
421 R A -2.6296
422 I A -1.1818
423 E A -2.4497
424 N A -2.1998
425 L A -1.3543
426 N A -1.7899
427 K A -2.5637
428 K A -2.3538
429 M A -0.9075
430 E A -1.3180
431 D A -2.2764
432 G A -0.8291
433 F A 1.2546
434 L A -0.3237
435 D A -0.8345
436 V A 1.4806
437 W A 0.5827
438 T A -0.0216
439 Y A 0.7474
440 N A -0.2597
441 A A 0.0000
442 E A -0.7394
443 L A 0.3847
444 L A 0.2078
445 V A 0.0000
446 L A 0.0262
447 M A 0.2615
448 E A -0.6757
449 N A 0.0000
450 E A -0.5872
451 R A -1.5633
452 T A 0.0000
453 L A 0.0000
454 D A -0.1898
455 F A 0.4440
456 H A 0.0000
457 D A 0.0000
458 S A 0.1946
459 N A -0.7665
460 V A 0.0000
461 K A -1.0135
462 N A -2.0086
463 L A 0.0000
464 Y A -1.1715
465 D A -1.6797
466 K A -1.4863
467 V A 0.0000
468 R A -2.2914
469 L A -0.2563
470 Q A -1.0972
471 L A 0.0000
472 R A -2.4749
473 D A -2.2742
474 N A 0.0000
475 A A 0.0000
476 K A -2.2985
477 E A -2.6153
478 L A -0.6132
479 G A -1.1526
480 N A -1.6738
481 G A 0.0000
482 C A -0.8884
483 F A 0.0000
484 E A -1.0122
485 F A 0.0000
486 Y A -0.9313
487 H A 0.0000
488 K A -2.2485
489 C A 0.0000
490 D A -3.0013
491 N A -3.2320
492 E A -3.0485
493 C A 0.0000
494 M A 0.0000
495 E A -3.0484
496 S A -2.4115
497 V A 0.0000
498 R A -1.7183
499 N A -2.2434
500 G A -1.5088
501 T A -1.3537
502 Y A 0.0000
503 D A -2.0843
504 Y A -1.5184
505 P A -1.6356
506 Q A -2.2055
507 Y A -2.1468
508 S A -2.4350
509 E A -3.0444
510 E A -2.8601
511 A A 0.0000
512 R A -3.0583
513 L A -1.5295
514 K A -2.0369
515 R A -1.9067
516 E A -2.0732
517 E A -1.7921
518 I A 0.3404
519 S A -0.4359
520 G A -0.4704
521 V A 0.2176
522 K A -1.1376
523 L A 0.3774
524 E A -0.8579
525 S A 0.4529
526 I A 2.1468
527 G A 0.8095
528 T A 1.4429
529 Y A 2.4073
530 Q A 1.4603
531 I A 2.7937
532 L A 3.1601
533 S A 1.9096
534 I A 2.6745
535 Y A 2.6702
536 S A 1.5261
537 T A 1.1926
538 A A 1.4113
539 A A 1.2916
540 S A 1.0554
541 S A 1.3842
542 L A 2.5794
543 A A 2.3048
544 L A 2.7980
545 A A 2.7622
546 I A 3.5486
547 M A 3.2143
548 M A 3.1200
549 A A 2.4139
550 G A 2.3081
551 L A 2.5205
552 S A 2.1505
553 L A 2.3843
554 W A 2.0201
555 M A 1.0504
556 C A 0.4306
557 S A 0.0511
558 N A -0.9704
559 G A -0.8051
560 S A -0.4153
561 L A 0.1332
562 Q A -1.0177
563 C A 0.0378
564 R A -0.4147
565 I A 2.0006
566 C A 2.1674
567 I A 2.7100
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Laboratory of Theory of Biopolymers 2018