Project name: HAcons_af_a [mutate: TP406A, FY415A, LK418A]

Status: done

Started: 2024-04-18 08:49:48
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
Mutated residues LK418A,TP406A,FY415A
Energy difference between WT (input) and mutated protein (by FoldX) 0.0402426 kcal/mol
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]       FoldX:    Building mutant model                                                       (00:02:29)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:02:48)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:05:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:08)
Show buried residues

Minimal score value
-3.9825
Maximal score value
4.5051
Average score
-0.6357
Total score value
-360.4458

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 2.6098
14 V A 1.6484
15 K A -0.8101
16 S A -0.8457
17 D A 0.0000
18 Q A -1.0189
19 I A 0.0000
20 C A -0.3254
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 -1.1409
27 N A -1.7833
28 S A -1.3161
29 T A -1.3390
30 E A -1.9792
31 Q A -1.9579
32 V A 0.0000
33 D A -1.4816
34 T A 0.0000
35 I A 0.5500
36 M A 0.6049
37 E A -1.3118
38 K A -2.4580
39 N A -2.6779
40 V A 0.0000
41 T A -1.3257
42 V A 0.0000
43 T A 0.0000
44 H A -0.9893
45 A A -0.9996
46 Q A -1.1287
47 D A -1.3127
48 I A 0.0000
49 L A 0.0000
50 E A -1.4258
51 K A -1.7786
52 T A -1.2543
53 H A -1.3586
54 N A -1.2552
55 G A -0.9378
56 K A -1.4130
57 L A 0.0000
58 C A 0.0000
59 D A -1.9587
60 L A 0.0000
61 N A -2.3413
62 G A -1.7626
63 V A -1.5982
64 K A -2.0599
65 P A -0.8060
66 L A 0.0000
67 I A -0.8889
68 L A 0.0000
69 K A -2.4145
70 D A -2.2384
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 -0.3284
83 C A 0.0000
84 D A -1.4194
85 E A -2.0401
86 F A 0.0000
87 I A -0.9707
88 R A -2.1855
89 V A -1.4019
90 P A -1.6272
91 E A -2.1951
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 -2.5468
99 A A -1.6048
100 N A -1.9882
101 P A -1.8812
102 A A -1.1176
103 N A -0.9281
104 D A -0.9084
105 L A -0.3969
106 C A 0.0000
107 Y A 0.0000
108 P A 0.0000
109 G A -0.3917
110 S A -0.6857
111 L A 0.0000
112 N A -1.6925
113 D A -2.6557
114 Y A -1.6955
115 E A -2.0549
116 E A -2.7069
117 L A 0.0000
118 K A -1.2696
119 H A -1.5362
120 L A -1.0528
121 L A 0.0000
122 S A 0.0000
123 R A -1.9545
124 I A 0.0000
125 N A -2.3210
126 H A -1.7806
127 F A 0.0000
128 E A -1.8666
129 K A -0.8714
130 I A 0.3412
131 L A 1.1060
132 I A 0.0000
133 I A 0.0000
134 P A -0.4666
135 K A -1.3700
136 S A -1.0601
137 S A -0.7805
138 W A 0.0000
139 P A -1.2642
140 N A -1.9158
141 H A 0.0000
142 E A -0.8962
143 T A -0.3504
144 S A 0.4402
145 L A 1.4987
146 G A 0.0000
147 V A 1.2024
148 S A 0.0000
149 A A -0.2304
150 A A 0.0000
151 C A 0.0000
152 P A -0.1873
153 Y A -0.2609
154 Q A -1.2053
155 G A -0.9687
156 A A -0.4519
157 P A -0.0024
158 S A 0.1469
159 F A 0.3120
160 F A 0.0000
161 R A -1.0991
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 -2.0853
169 K A -2.4199
170 N A -2.8547
171 D A -3.1900
172 A A -2.1868
173 Y A 0.0000
174 P A -0.9306
175 T A -0.7499
176 I A 0.0000
177 K A -1.8899
178 I A -0.7986
179 S A -0.9281
180 Y A -0.6412
181 N A -2.0545
182 N A 0.0000
183 T A -1.7936
184 N A -2.1262
185 R A -2.7012
186 E A 0.0000
187 D A -2.0730
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 -1.2263
200 A A -1.2430
201 E A -2.6757
202 E A -1.9768
203 Q A 0.0000
204 T A -2.3143
205 N A -2.5896
206 L A -1.4806
207 Y A 0.0000
208 K A -2.7251
209 N A -1.2831
210 P A -1.0157
211 T A -0.1063
212 T A 0.0000
213 Y A 0.3989
214 I A 0.0000
215 S A -1.2364
216 V A 0.0000
217 G A -1.1798
218 T A -0.8745
219 S A -0.9191
220 T A -0.4800
221 L A -0.6831
222 N A -1.7800
223 Q A -1.6001
224 R A -1.6926
225 L A -0.0564
226 V A 1.1736
227 P A 0.2641
228 K A -0.9343
229 I A -0.0517
230 A A -0.4143
231 T A -0.8016
232 R A -1.0173
233 S A -1.2511
234 Q A -1.8898
235 V A -0.9352
236 N A -1.5595
237 G A -1.4842
238 Q A -1.5730
239 R A -1.8875
240 G A 0.0000
241 R A -0.8847
242 M A 0.0000
243 D A -0.4899
244 F A 0.0000
245 F A -0.2293
246 W A 0.0592
247 T A 0.0307
248 I A -0.0035
249 L A 0.0000
250 K A -2.8840
251 P A -2.8068
252 D A -3.0793
253 D A -2.0423
254 A A -1.5562
255 I A 0.0000
256 H A -1.4952
257 F A 0.0000
258 E A -1.3845
259 S A 0.0000
260 N A -0.6982
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 0.5380
269 A A 0.0000
270 Y A 0.0000
271 K A -1.1640
272 I A 0.0000
273 V A -1.4936
274 K A -2.2377
275 K A -2.8767
276 G A -2.3835
277 D A -2.7584
278 S A 0.0000
279 T A 0.0000
280 I A 0.0000
281 M A 0.0000
282 K A -1.7398
283 S A -1.2880
284 G A -1.3786
285 V A -0.9821
286 E A -1.8552
287 Y A -1.2222
288 G A -1.3517
289 H A -1.7064
290 C A -1.4180
291 N A -2.4297
292 T A 0.0000
293 K A -2.1080
294 C A 0.0000
295 Q A 0.0000
296 T A 0.0000
297 P A -0.0863
298 V A -0.0365
299 G A 0.0000
300 A A 0.0000
301 I A 0.0000
302 N A -1.8877
303 S A -1.0500
304 S A -0.9083
305 M A -0.5009
306 P A 0.0000
307 F A 0.0000
308 H A 0.0000
309 N A -1.4470
310 I A -0.6101
311 H A -0.3222
312 P A -0.3918
313 L A -0.0685
314 T A 0.0000
315 I A 0.0000
316 G A 0.0000
317 E A -2.3296
318 C A 0.0000
319 P A 0.0000
320 K A -0.1976
321 Y A -0.2475
322 V A 0.0000
323 K A -2.2242
324 S A 0.0000
325 N A -2.2670
326 K A -1.8602
327 L A 0.0000
328 V A 0.0000
329 L A 0.0000
330 A A 0.0000
331 T A -0.2952
332 G A 0.0000
333 L A 0.0000
334 R A -0.6024
335 N A 0.0000
336 S A 0.0000
337 P A -0.7778
338 L A -0.6108
339 R A -2.8777
340 E A -2.9654
341 K A -3.9825
342 R A -3.7959
343 R A -3.5842
344 K A -2.8258
345 R A -2.6409
346 G A -0.2027
347 L A 1.2652
348 F A 1.4305
349 G A 0.3123
350 A A 0.0000
351 I A 0.0000
352 A A -2.4661
353 G A -1.2896
354 F A -0.6299
355 I A 0.0000
356 E A -3.0752
357 G A -1.5244
358 G A 0.0000
359 W A -0.1844
360 Q A -1.1592
361 G A -0.6430
362 M A 0.0000
363 V A 0.5910
364 D A -1.1458
365 G A -0.9947
366 W A 0.0000
367 Y A 0.0000
368 G A 0.0000
369 Y A 0.0000
370 H A -0.1187
371 H A -0.7656
372 S A -1.4675
373 N A -2.4160
374 E A -3.1151
375 Q A -2.6868
376 G A -1.9282
377 S A -1.1202
378 G A -0.1462
379 Y A 0.4565
380 A A -0.3225
381 A A 0.0000
382 D A 0.0000
383 K A -3.1638
384 E A -3.4678
385 S A -2.2813
386 T A 0.0000
387 Q A -3.0703
388 K A -3.2326
389 A A 0.0000
390 I A -1.1691
391 D A -2.4589
392 G A -1.9953
393 V A 0.0000
394 T A -1.4351
395 N A -2.2125
396 K A -1.5237
397 V A 0.0000
398 N A -2.4515
399 S A -2.1081
400 I A 0.0000
401 I A -1.8717
402 D A -3.1694
403 K A -3.0700
404 M A -2.0255
405 N A -2.7081
406 P A -2.1656 mutated: TP406A
407 Q A -1.8848
408 F A -1.2291
409 E A -2.0828
410 A A -1.2471
411 V A -0.3245
412 G A -0.8633
413 R A -1.5100
414 E A -1.1903
415 Y A -1.9026 mutated: FY415A
416 N A -2.1060
417 N A -3.1366
418 K A -3.3921 mutated: LK418A
419 E A -3.0896
420 R A -3.7897
421 R A -3.0653
422 I A -1.4456
423 E A -2.7451
424 N A -2.1632
425 L A -1.2967
426 N A -1.7662
427 K A -2.5675
428 K A -2.3545
429 M A -0.9196
430 E A -1.3290
431 D A -2.2853
432 G A -0.8310
433 F A 1.2722
434 L A -0.2873
435 D A -0.8167
436 V A 1.5017
437 W A 0.6287
438 T A 0.0098
439 Y A 0.7603
440 N A -0.2329
441 A A 0.0000
442 E A -0.7626
443 L A 0.3592
444 L A 0.1926
445 V A 0.0000
446 L A -0.0383
447 M A 0.2128
448 E A -0.7038
449 N A 0.0000
450 E A -0.6450
451 R A -1.6194
452 T A 0.0000
453 L A 0.0000
454 D A -0.2306
455 F A 0.3625
456 H A 0.0000
457 D A 0.0000
458 S A 0.2519
459 N A 0.0000
460 V A 0.0000
461 K A -0.9563
462 N A -1.9191
463 L A 0.0000
464 Y A -1.1320
465 D A -1.6457
466 K A -1.4722
467 V A 0.0000
468 R A -2.3220
469 L A -0.2666
470 Q A -1.1064
471 L A 0.0000
472 R A -2.4950
473 D A -2.2971
474 N A 0.0000
475 A A 0.0000
476 K A -2.3148
477 E A -2.6315
478 L A -0.6281
479 G A -1.1659
480 N A -1.6839
481 G A 0.0000
482 C A -0.8983
483 F A 0.0000
484 E A -1.0109
485 F A 0.0000
486 Y A -0.9641
487 H A 0.0000
488 K A -2.2546
489 C A 0.0000
490 D A -3.0429
491 N A -3.3391
492 E A -3.1170
493 C A 0.0000
494 M A 0.0000
495 E A -3.1683
496 S A -2.4761
497 V A 0.0000
498 R A -1.7728
499 N A -2.2878
500 G A -1.5433
501 T A -1.3804
502 Y A 0.0000
503 D A -2.0892
504 Y A -1.5263
505 P A -1.6446
506 Q A -2.2150
507 Y A -2.1651
508 S A -2.4605
509 E A -3.0776
510 E A -2.9281
511 A A 0.0000
512 R A -3.0894
513 L A -1.5657
514 K A -2.0934
515 R A -1.9431
516 E A -2.0966
517 E A -1.8232
518 I A 0.3167
519 S A -0.4649
520 G A -0.5117
521 V A 0.1283
522 K A -1.1808
523 L A 0.3525
524 E A -0.8720
525 S A 0.4423
526 I A 2.1380
527 G A 0.8095
528 T A 1.4454
529 Y A 2.4086
530 Q A 1.4632
531 I A 2.8041
532 L A 3.1625
533 S A 1.9058
534 I A 2.6808
535 Y A 2.6736
536 S A 1.5263
537 T A 1.1933
538 A A 1.4102
539 A A 1.2896
540 S A 1.0528
541 S A 1.3797
542 L A 2.5755
543 A A 2.2988
544 L A 2.7854
545 A A 2.7550
546 I A 3.5420
547 M A 3.2038
548 M A 3.1080
549 A A 2.3895
550 G A 2.2783
551 L A 2.4734
552 S A 2.1128
553 L A 2.3490
554 W A 1.9627
555 M A 0.9606
556 C A 0.4153
557 S A 0.0332
558 N A -0.9992
559 G A -0.8081
560 S A -0.4190
561 L A 0.1614
562 Q A -0.9777
563 C A 0.1081
564 R A -0.3718
565 I A 2.0236
566 C A 2.1778
567 I A 2.7100
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Laboratory of Theory of Biopolymers 2018