Project name: fuc [mutate: YN39A]

Status: done

Started: 2020-11-18 17:41:12
Settings
Chain sequence(s) A: GPYEATWESTDKHIASPEWFRDAKFGVYWHWGAFTTPQYASEWYPRNMYEPGSDQRKHHTETYGPPEEWGYANFINGADDLKGNFVQFKPVLSSKGGEFDPEAIIKAVKASGAKFAGPVGEHHDGYSMWDSKVNEWNSVKRGPKLDLVKLWADLVRKNGMKLVVAMHQAYNYNGFYEWAPKTNDTSLKKLLGQLSREESDQLWFDKHREMLDHVQPDIIWNDFSLDSPGYCADFDGPCAVAEKKRLEFLAYYFNRAVEWNKEVVTTHKHFDVGFRDTSTVSDYERGGPANITRPYWLTDDAISASSWSYTVGIQYYSSKAMVHSLLDRISKNGNMLLNISPTAVGVLPDEQLKVLQDIGDFLGRYGESVFSTRAWDIYGEGPNQVTGGSFTAPLQGNSSDIRFTRNKDANVLYATVLGWPDDKHVSIASLGSDALVDLKSLKSIELLGDKTGEYEQVSDWKQTKDALEISLPAKPAESLAYVLKLTFDGGIPVPQPKIGASVFSATSASGPGVSLGLGNFNEEFLTEAGLKPDAIRFIRVSSGTKLTVYSTGDLSGDSKELDAGEHKVEEGSVGSITISK
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues YN39A
Energy difference between WT (input) and mutated protein (by FoldX) 4.19384 kcal/mol

CAUTION: Your mutation/s can destabilize the protein structure

Downloads Download all the data
Simulation log
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:57)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:57)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:57)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:57)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:58)
[INFO]       FoldX:    Building mutant model                                                       (00:04:28)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:04:42)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:08:36)
[CRITICAL]   pyMol:    Pymol encountered an error: /bin/sh: pymol: command not found Movie         
                       creation failed.                                                            (00:08:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:42)
Show buried residues

Minimal score value
-3.6806
Maximal score value
1.7611
Average score
-0.8108
Total score value
-470.2659

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 G A -1.0174
2 P A -0.6140
3 Y A -1.3722
4 E A -2.1699
5 A A -1.7793
6 T A -1.6095
7 W A -1.7960
8 E A -2.4343
9 S A -1.9568
10 T A 0.0000
11 D A -1.7959
12 K A -1.6838
13 H A 0.0000
14 I A 1.0297
15 A A -0.1518
16 S A 0.0000
17 P A 0.0000
18 E A -1.9721
19 W A -1.3909
20 F A 0.0000
21 R A -1.0544
22 D A -1.2691
23 A A 0.0000
24 K A 0.0000
25 F A 0.0000
26 G A 0.0000
27 V A 0.0000
28 Y A 0.0000
29 W A 0.0000
30 H A 0.0000
31 W A 0.0000
32 G A 0.0000
33 A A 0.0000
34 F A 0.0000
35 T A 0.0000
36 T A -0.0717
37 P A 0.0000
38 Q A 0.1438
39 N A 0.0236 mutated: YN39A
40 A A -0.2344
41 S A 0.1174
42 E A 0.0000
43 W A 0.2893
44 Y A 0.0000
45 P A 0.0000
46 R A 0.0000
47 N A -0.8753
48 M A 0.0000
49 Y A 0.0000
50 E A -1.2417
51 P A -1.1617
52 G A -1.5685
53 S A -2.0108
54 D A -2.9002
55 Q A -2.2771
56 R A -2.4890
57 K A -3.3897
58 H A -2.3887
59 H A 0.0000
60 T A -2.1411
61 E A -2.1916
62 T A -1.1574
63 Y A 0.0000
64 G A 0.0000
65 P A -1.9004
66 P A 0.0000
67 E A -2.9151
68 E A -2.7893
69 W A 0.0000
70 G A -1.2240
71 Y A 0.0000
72 A A -0.3024
73 N A -1.0299
74 F A 0.0000
75 I A 0.0000
76 N A -1.3385
77 G A -0.7618
78 A A -0.6638
79 D A -1.5929
80 D A -1.1660
81 L A -0.2914
82 K A -1.6985
83 G A -1.5826
84 N A -1.4141
85 F A 0.3793
86 V A -0.2394
87 Q A -0.6299
88 F A 0.0000
89 K A -1.2058
90 P A 0.0000
91 V A -0.3769
92 L A -0.8373
93 S A -1.7524
94 S A -1.4131
95 K A -2.0518
96 G A -1.5967
97 G A -1.2217
98 E A -1.6788
99 F A 0.0000
100 D A -1.3983
101 P A 0.0000
102 E A -2.8109
103 A A -1.7248
104 I A 0.0000
105 I A 0.0000
106 K A -2.5570
107 A A -1.6695
108 V A 0.0000
109 K A -2.0986
110 A A -1.5315
111 S A 0.0000
112 G A -1.2098
113 A A 0.0000
114 K A -1.5608
115 F A 0.0000
116 A A 0.0000
117 G A 0.0000
118 P A 0.0000
119 V A 0.0000
120 G A 0.0000
121 E A 0.0000
122 H A 0.0000
123 H A 0.0000
124 D A 0.0000
125 G A 0.0000
126 Y A 0.0000
127 S A 0.0000
128 M A 0.0000
129 W A 0.0000
130 D A -2.1232
131 S A 0.0000
132 K A -1.9612
133 V A -0.8325
134 N A 0.0000
135 E A -1.3425
136 W A 0.0000
137 N A 0.0000
138 S A 0.0000
139 V A -1.7190
140 K A -2.3840
141 R A -2.3600
142 G A 0.0000
143 P A -1.4399
144 K A -2.3278
145 L A -1.2240
146 D A -1.1934
147 L A 0.0000
148 V A 0.0000
149 K A -1.4757
150 L A -0.9008
151 W A 0.0000
152 A A 0.0000
153 D A -2.9894
154 L A 0.0000
155 V A 0.0000
156 R A -3.5464
157 K A -3.4266
158 N A -2.9806
159 G A -2.1771
160 M A 0.0000
161 K A -1.4091
162 L A 0.0000
163 V A 0.0000
164 V A 0.0000
165 A A 0.0000
166 M A 0.0000
167 H A 0.0000
168 Q A 0.0000
169 A A 0.0000
170 Y A 0.0000
171 N A 0.0000
172 Y A 0.0000
173 N A 0.0000
174 G A 0.0000
175 F A 0.0000
176 Y A 0.0000
177 E A -0.9795
178 W A -0.4905
179 A A 0.0000
180 P A -1.7387
181 K A -2.4734
182 T A -2.0245
183 N A -2.4053
184 D A -2.3625
185 T A -1.2561
186 S A -0.8698
187 L A -0.9788
188 K A -1.3775
189 K A -0.8011
190 L A 0.0000
191 L A 0.0000
192 G A -0.6041
193 Q A -1.3184
194 L A -1.2074
195 S A -1.6813
196 R A -2.2311
197 E A -3.1439
198 E A -3.0545
199 S A 0.0000
200 D A 0.0000
201 Q A -1.8904
202 L A -1.0271
203 W A 0.0000
204 F A -0.6150
205 D A -0.7336
206 K A 0.0000
207 H A 0.0000
208 R A -1.1260
209 E A 0.0000
210 M A 0.0000
211 L A 0.0000
212 D A -1.1772
213 H A -1.1881
214 V A -1.0285
215 Q A -1.2145
216 P A 0.0000
217 D A 0.0000
218 I A 0.0000
219 I A 0.0000
220 W A 0.0000
221 N A 0.0000
222 D A 0.0000
223 F A 0.0000
224 S A 0.0000
225 L A 0.0000
226 D A 0.0576
227 S A 0.0000
228 P A -0.1535
229 G A -0.6066
230 Y A 0.5067
231 C A 0.0000
232 A A -0.8775
233 D A -2.0472
234 F A -1.3922
235 D A -2.3549
236 G A -1.5955
237 P A -0.7673
238 C A 0.0000
239 A A 0.0000
240 V A 0.0000
241 A A -1.8319
242 E A -2.5655
243 K A -2.7331
244 K A -2.0451
245 R A 0.0000
246 L A 0.0000
247 E A -1.6692
248 F A 0.0000
249 L A 0.0000
250 A A 0.0000
251 Y A -0.6476
252 Y A 0.0000
253 F A 0.0000
254 N A -0.7489
255 R A -1.5972
256 A A 0.0000
257 V A -0.6396
258 E A -1.8756
259 W A -1.6144
260 N A -1.9750
261 K A -2.0849
262 E A -1.9745
263 V A 0.0000
264 V A 0.0000
265 T A 0.0000
266 T A 0.0000
267 H A 0.0000
268 K A 0.0000
269 H A -0.0467
270 F A 0.9391
271 D A 0.0000
272 V A 1.2977
273 G A 0.0000
274 F A 0.0000
275 R A -1.5653
276 D A -1.8614
277 T A -1.5139
278 S A 0.0000
279 T A 0.0000
280 V A 0.0000
281 S A -0.5795
282 D A 0.0000
283 Y A 0.2132
284 E A 0.2247
285 R A 0.4521
286 G A 0.0000
287 G A 0.0000
288 P A 0.0000
289 A A -0.7492
290 N A -1.1697
291 I A -0.4539
292 T A -0.3737
293 R A -0.7551
294 P A -0.8600
295 Y A 0.0000
296 W A 0.0000
297 L A 0.0000
298 T A 0.0000
299 D A 0.0000
300 D A 0.0000
301 A A 0.0000
302 I A 0.0000
303 S A 0.0000
304 A A 0.0369
305 S A -0.3437
306 S A 0.0000
307 W A 0.0000
308 S A 0.0000
309 Y A 0.2469
310 T A 0.4341
311 V A 1.2986
312 G A 0.0888
313 I A 0.0000
314 Q A -1.1596
315 Y A -0.6216
316 Y A -0.2239
317 S A -0.8929
318 S A -1.0915
319 K A -1.0695
320 A A 0.0000
321 M A 0.0000
322 V A 0.0000
323 H A 0.0000
324 S A 0.0000
325 L A 0.0000
326 L A 0.0000
327 D A 0.0000
328 R A 0.0000
329 I A 0.0000
330 S A 0.0000
331 K A 0.0000
332 N A 0.0000
333 G A 0.0000
334 N A 0.0000
335 M A 0.0000
336 L A 0.0000
337 L A 0.0000
338 N A 0.0000
339 I A 0.0000
340 S A 0.0000
341 P A 0.0000
342 T A 0.8641
343 A A 0.5037
344 V A 0.8620
345 G A 0.0000
346 V A 0.1561
347 L A 0.0000
348 P A -1.3488
349 D A -2.8508
350 E A -3.3100
351 Q A 0.0000
352 L A -1.8314
353 K A -3.0230
354 V A 0.0000
355 L A 0.0000
356 Q A -2.4484
357 D A -1.9279
358 I A 0.0000
359 G A -1.9189
360 D A -2.5553
361 F A 0.0000
362 L A 0.0000
363 G A -1.6094
364 R A -2.3129
365 Y A 0.0000
366 G A -0.7437
367 E A -0.8193
368 S A 0.0000
369 V A 0.0000
370 F A -0.3115
371 S A -1.0407
372 T A 0.0000
373 R A -1.0542
374 A A 0.0000
375 W A 0.0000
376 D A -0.1634
377 I A 0.0695
378 Y A 0.0576
379 G A -0.2930
380 E A -0.6550
381 G A -1.1299
382 P A -1.0170
383 N A -1.3998
384 Q A -1.2973
385 V A 0.0000
386 T A -0.2511
387 G A -0.2624
388 G A 0.0879
389 S A 0.7301
390 F A 1.7611
391 T A 0.7726
392 A A 0.1682
393 P A -0.2213
394 L A 0.0000
395 Q A -1.7369
396 G A 0.0000
397 N A -1.4001
398 S A -1.3673
399 S A -0.8970
400 D A 0.0000
401 I A 0.0000
402 R A 0.0000
403 F A 0.0000
404 T A 0.0000
405 R A -1.2861
406 N A -1.9267
407 K A -2.9026
408 D A -2.9025
409 A A -1.8273
410 N A -1.8430
411 V A 0.0000
412 L A 0.0000
413 Y A 0.0000
414 A A 0.0000
415 T A 0.0000
416 V A 0.0000
417 L A 0.0000
418 G A -0.8355
419 W A -1.6527
420 P A 0.0000
421 D A -3.2892
422 D A -3.6527
423 K A -3.6529
424 H A -2.4180
425 V A 0.0000
426 S A -0.9982
427 I A 0.0000
428 A A -1.5567
429 S A 0.0000
430 L A 0.0000
431 G A 0.0000
432 S A -2.1077
433 D A -2.9449
434 A A 0.0000
435 L A -0.3207
436 V A 0.0000
437 D A -1.9024
438 L A 0.0000
439 K A -2.7491
440 S A -2.4894
441 L A 0.0000
442 K A -2.5032
443 S A -1.5202
444 I A 0.0000
445 E A -1.2224
446 L A 0.0000
447 L A 0.0000
448 G A 0.0000
449 D A -3.5915
450 K A -3.5126
451 T A -2.2651
452 G A -2.0390
453 E A -3.0286
454 Y A -1.7630
455 E A -1.9253
456 Q A -2.0259
457 V A 0.0000
458 S A -1.4660
459 D A -2.2524
460 W A -1.6248
461 K A -2.3983
462 Q A -2.3731
463 T A -2.4282
464 K A -3.4383
465 D A -3.2899
466 A A 0.0000
467 L A 0.0000
468 E A -1.8284
469 I A 0.0000
470 S A -1.8663
471 L A 0.0000
472 P A -1.5404
473 A A -1.2664
474 K A -2.4718
475 P A -1.9920
476 A A -2.0206
477 E A -2.3029
478 S A -1.3645
479 L A -0.5858
480 A A 0.0000
481 Y A 0.0000
482 V A 0.0000
483 L A 0.0000
484 K A -0.5057
485 L A 0.0000
486 T A -1.2507
487 F A 0.0000
488 D A -2.8130
489 G A -1.6772
490 G A -1.2604
491 I A -0.7936
492 P A -0.5667
493 V A 0.1183
494 P A 0.0000
495 Q A 0.0000
496 P A -0.5773
497 K A -1.5385
498 I A -0.4489
499 G A 0.0000
500 A A 0.0000
501 S A 0.0000
502 V A 0.0000
503 F A 0.0000
504 S A -1.0843
505 A A -0.9163
506 T A -1.5900
507 S A -1.1326
508 A A -1.0744
509 S A -0.5915
510 G A -0.7622
511 P A -0.5998
512 G A -0.3844
513 V A 0.0000
514 S A 0.0000
515 L A 0.0000
516 G A -0.2279
517 L A -0.2553
518 G A -0.8368
519 N A -1.4602
520 F A 0.0000
521 N A -2.1693
522 E A -2.9138
523 E A -2.7475
524 F A 0.0000
525 L A 0.0000
526 T A -1.9713
527 E A -1.4292
528 A A -1.0896
529 G A -1.0028
530 L A 0.0000
531 K A -2.4193
532 P A 0.0000
533 D A -3.0619
534 A A -2.0975
535 I A 0.0000
536 R A -2.4206
537 F A 0.0000
538 I A 0.0000
539 R A -1.6833
540 V A 0.0000
541 S A 0.0000
542 S A -1.2603
543 G A -1.5336
544 T A 0.0000
545 K A -2.4510
546 L A 0.0000
547 T A -1.7111
548 V A -1.0510
549 Y A -1.4184
550 S A -1.5661
551 T A -1.3782
552 G A -1.8686
553 D A -2.5107
554 L A -1.1387
555 S A -1.1125
556 G A -1.6490
557 D A -2.3926
558 S A -2.2070
559 K A -2.7654
560 E A -3.1157
561 L A 0.0000
562 D A -3.0117
563 A A -1.7161
564 G A -1.8005
565 E A -2.7539
566 H A -2.5209
567 K A -3.0075
568 V A 0.0000
569 E A -3.5675
570 E A -3.6806
571 G A -2.7627
572 S A -2.1043
573 V A 0.0000
574 G A 0.0000
575 S A 0.0000
576 I A 0.0000
577 T A -0.8983
578 I A 0.0000
579 S A -1.3673
580 K A -1.8164
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Laboratory of Theory of Biopolymers 2018