Project name: 6mut [mutate: MC1A, CA69A, CA308A]

Status: done

Started: 2026-06-01 14:01:03
Settings
Chain sequence(s) A: MTKEHAGLFTREGAQVPLQGVEVTGELLGGHARVRVRQRYRNDEPRPIEAVYTFPLPSDGTLSAFSMTCAGRRVEGIVKEREEAFRAYDDAVTAGHGAALLDEERSNVFTAQVGNLLPNEETIVEVEFLQAVTAEEGSVRWMLPTLVAPRYIPGKPAGDRTGHGSAEPTPRVPDADRISPPIGQVQYGLRMDLLVDLGREVIVESPSHAITVTRESGTRARVSFSRGEVSLDRDLVLSLRSSDTSAVFTPLATHRKGDKPGTFALTVVPDLLGMASAPPKQEVIFLVDVSGSMDGDSLPQAQAALRLCLRHLREGDRFNVIAFESSFHSFQPLPVPFTQRMLEEADRWVAALRAGGGTELLGPMQTAARTAPDGVLVLLTDGQVGNEDEILRAVLAERKSARVYSFGIGTNVSDALLRDMAKQTGGDVEFIHPGERIDDKVVAQFSRALAPRITELQVYFDGVEGAELAPGELPPMVDGMPWTLLGRYPTPGTGKVTLRGRSGREPFALTVRVDFPAESDRPAVEKLWAAERIKGWEAASLTGRRADSMKKRIVELAVEHQIVTRYTSFVVVEERTGDRRASGQPETRVVPVNAPAGWAMFGTQKHEEAEVAPVIQRPGARGRGGSAPVAAGPPSRQAPAHAVMASAGGPPPAANDENYALAA
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues MC1A,CA308A,CA69A
Energy difference between WT (input) and mutated protein (by FoldX) 0.897553 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                                                       (00:07:22)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:07:35)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:11:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:11:09)
Show buried residues

Minimal score value
-4.0973
Maximal score value
2.3195
Average score
-0.826
Total score value
-547.6585

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 C A -0.0017 mutated: MC1A
2 T A -1.1879
3 K A -2.7052
4 E A -3.0806
5 H A -2.4180
6 A A -1.3053
7 G A -0.9259
8 L A -0.1398
9 F A -0.3038
10 T A -1.4529
11 R A -2.8856
12 E A -2.7575
13 G A -1.5606
14 A A -0.7049
15 Q A 0.0000
16 V A 0.0000
17 P A 0.0000
18 L A 0.0000
19 Q A -1.4618
20 G A -1.7381
21 V A 0.0000
22 E A -2.4726
23 V A 0.0000
24 T A -1.4533
25 G A -1.1887
26 E A -1.4273
27 L A 0.0000
28 L A -0.4400
29 G A -0.2527
30 G A -0.0208
31 H A 0.0000
32 A A 0.0000
33 R A -1.3297
34 V A 0.0000
35 R A -1.5154
36 V A 0.0000
37 R A -1.8986
38 Q A 0.0000
39 R A -2.6094
40 Y A 0.0000
41 R A -2.2724
42 N A 0.0000
43 D A -2.2490
44 E A -1.4622
45 P A -1.1223
46 R A -1.5157
47 P A -1.3141
48 I A 0.0000
49 E A -0.8155
50 A A 0.0000
51 V A 0.0000
52 Y A 0.0000
53 T A 0.0000
54 F A 0.0000
55 P A 0.0000
56 L A 0.0000
57 P A 0.0000
58 S A 0.0000
59 D A -0.8759
60 G A -0.4295
61 T A 0.0000
62 L A 0.0000
63 S A 0.0000
64 A A -0.2437
65 F A 0.0000
66 S A 0.0000
67 M A 0.0000
68 T A -1.8965
69 A A 0.0000 mutated: CA69A
70 A A -1.2414
71 G A -1.7881
72 R A -2.7264
73 R A -2.7844
74 V A -1.8086
75 E A -1.6667
76 G A 0.0000
77 I A 0.9460
78 V A 0.0000
79 K A -1.1190
80 E A -2.0169
81 R A -2.3000
82 E A -3.1497
83 E A -3.4158
84 A A 0.0000
85 F A -2.4565
86 R A -3.8021
87 A A -2.5320
88 Y A 0.0000
89 D A -3.4556
90 D A -3.0459
91 A A 0.0000
92 V A 0.0000
93 T A -1.6080
94 A A -1.5137
95 G A 0.0000
96 H A 0.0000
97 G A 0.0000
98 A A 0.0000
99 A A 0.0000
100 L A 0.0000
101 L A 0.0000
102 D A 0.0000
103 E A -0.9070
104 E A -0.9322
105 R A -0.8783
106 S A -0.8370
107 N A 0.0000
108 V A 0.0000
109 F A 0.0000
110 T A 0.0000
111 A A 0.0000
112 Q A -0.2663
113 V A 0.0000
114 G A 0.0000
115 N A 0.0000
116 L A 0.0000
117 L A -1.2403
118 P A -1.6035
119 N A -2.3430
120 E A -1.8012
121 E A -2.4925
122 T A 0.0000
123 I A -1.3170
124 V A 0.0000
125 E A 0.0000
126 V A 0.0000
127 E A 0.0000
128 F A 0.0000
129 L A 0.0000
130 Q A 0.0000
131 A A -0.1634
132 V A 0.0000
133 T A -0.2075
134 A A -0.7177
135 E A -1.4396
136 E A -2.4845
137 G A -1.6885
138 S A -1.4991
139 V A 0.0000
140 R A -0.8746
141 W A 0.0000
142 M A 0.0220
143 L A 0.0000
144 P A -0.1304
145 T A 0.0000
146 L A 0.0000
147 V A 0.0000
148 A A 0.0000
149 P A 0.0823
150 R A 0.0454
151 Y A 0.2648
152 I A -0.3665
153 P A 0.0000
154 G A -1.5488
155 K A -2.3238
156 P A -1.9260
157 A A -1.7604
158 G A -2.2363
159 D A -3.0235
160 R A -3.0451
161 T A -1.7926
162 G A -1.5704
163 H A -1.4098
164 G A 0.0000
165 S A -0.7060
166 A A -1.1885
167 E A -2.7383
168 P A 0.0000
169 T A 0.0000
170 P A -1.1164
171 R A -1.2729
172 V A 0.0000
173 P A -1.4074
174 D A -1.4019
175 A A 0.0000
176 D A 0.0000
177 R A -1.2243
178 I A 0.0000
179 S A 0.0000
180 P A 0.0000
181 P A 0.1876
182 I A 0.5586
183 G A -0.9116
184 Q A -1.6083
185 V A 0.0000
186 Q A -1.4248
187 Y A 0.0000
188 G A 0.0000
189 L A 0.0000
190 R A -2.8811
191 M A 0.0000
192 D A -1.5863
193 L A 0.0000
194 L A -1.2747
195 V A 0.0000
196 D A -1.4981
197 L A -0.8337
198 G A -1.1561
199 R A -1.9971
200 E A -2.6267
201 V A 0.0000
202 I A 0.3577
203 V A 0.0000
204 E A -0.8791
205 S A -0.6170
206 P A -0.3244
207 S A 0.0000
208 H A -0.2665
209 A A -0.1189
210 I A -0.1838
211 T A -0.4784
212 V A -0.1304
213 T A -1.2986
214 R A -2.9906
215 E A -2.5808
216 S A -1.6190
217 G A -1.8804
218 T A -2.2562
219 R A -2.8155
220 A A 0.0000
221 R A -1.8230
222 V A 0.0000
223 S A -0.9975
224 F A 0.0000
225 S A -1.0805
226 R A -2.4302
227 G A -2.0293
228 E A -2.0811
229 V A 0.0000
230 S A -0.8358
231 L A 0.0000
232 D A -0.6324
233 R A -0.7730
234 D A 0.0000
235 L A 0.0000
236 V A 0.0000
237 L A 0.0000
238 S A -0.7212
239 L A 0.0000
240 R A -1.9094
241 S A -1.5710
242 S A -1.4088
243 D A -1.9603
244 T A -1.1826
245 S A -0.2459
246 A A 0.6498
247 V A 2.2885
248 F A 1.6387
249 T A 0.7208
250 P A 0.5696
251 L A -0.2601
252 A A -0.3497
253 T A 0.0000
254 H A 0.0000
255 R A 0.0000
256 K A -3.7768
257 G A -3.0545
258 D A -3.4763
259 K A -3.2130
260 P A -1.7787
261 G A 0.0000
262 T A 0.0000
263 F A 0.0000
264 A A 0.0317
265 L A 0.0000
266 T A 0.6814
267 V A 0.0000
268 V A 1.5244
269 P A 0.0000
270 D A -1.1166
271 L A 0.0000
272 L A 0.7721
273 G A 0.0788
274 M A -0.0074
275 A A 0.4198
276 S A -0.0928
277 A A -0.3078
278 P A -0.5950
279 P A -1.2932
280 K A -2.7997
281 Q A 0.0000
282 E A -2.3609
283 V A 0.0000
284 I A 0.0000
285 F A 0.0000
286 L A 0.0000
287 V A 0.0000
288 D A 0.0000
289 V A 0.0000
290 S A 0.0000
291 G A -0.8339
292 S A -0.5669
293 M A 0.0000
294 D A -2.0640
295 G A -1.8216
296 D A -2.4930
297 S A -1.4823
298 L A 0.0000
299 P A -1.2647
300 Q A 0.0000
301 A A 0.0000
302 Q A -0.3916
303 A A -0.4649
304 A A 0.0000
305 L A 0.0000
306 R A -1.2677
307 L A -0.7751
308 A A 0.0000 mutated: CA308A
309 L A 0.0000
310 R A -1.7677
311 H A -1.0669
312 L A 0.0000
313 R A -2.2569
314 E A -2.8778
315 G A -2.3938
316 D A 0.0000
317 R A -2.1816
318 F A 0.0000
319 N A 0.0000
320 V A 0.0000
321 I A 0.0000
322 A A 0.0000
323 F A 0.0000
324 E A -0.6960
325 S A -0.6608
326 S A -0.3439
327 F A 0.2171
328 H A -0.4025
329 S A -0.0470
330 F A -0.0722
331 Q A 0.0004
332 P A 0.2558
333 L A 1.1635
334 P A 0.0149
335 V A 0.0000
336 P A -1.1242
337 F A -1.7449
338 T A -1.9469
339 Q A -2.6573
340 R A -2.7821
341 M A -1.7891
342 L A -2.0544
343 E A -2.5963
344 E A -2.3975
345 A A 0.0000
346 D A -2.0223
347 R A -2.3513
348 W A -1.0229
349 V A 0.0000
350 A A -1.0054
351 A A -0.8103
352 L A 0.0000
353 R A -2.1448
354 A A -1.6442
355 G A -1.1340
356 G A -1.0660
357 G A -0.5918
358 T A 0.0000
359 E A -0.4418
360 L A 0.0000
361 L A -0.4093
362 G A -0.2295
363 P A 0.0000
364 M A 0.0000
365 Q A -1.1510
366 T A -0.8353
367 A A 0.0000
368 A A 0.0000
369 R A -2.5955
370 T A -1.1845
371 A A 0.0000
372 P A -2.4846
373 D A -2.8014
374 G A 0.0000
375 V A 0.0000
376 L A 0.0000
377 V A 0.0000
378 L A 0.0000
379 L A 0.0000
380 T A 0.0000
381 D A 0.0000
382 G A 0.0000
383 Q A 0.0000
384 V A 0.0000
385 G A 0.0000
386 N A 0.0000
387 E A -1.3460
388 D A -2.2310
389 E A -1.8385
390 I A 0.0000
391 L A -1.4650
392 R A -2.2375
393 A A -1.2411
394 V A 0.0000
395 L A -0.7503
396 A A -0.9769
397 E A -1.6485
398 R A -2.1622
399 K A -2.7303
400 S A -1.8302
401 A A 0.0000
402 R A -1.2074
403 V A 0.0000
404 Y A 0.0000
405 S A 0.0000
406 F A 0.0000
407 G A 0.0000
408 I A 0.0000
409 G A -0.5713
410 T A -0.5520
411 N A 0.0000
412 V A 0.0000
413 S A 0.0000
414 D A 0.0000
415 A A -0.5193
416 L A 0.0000
417 L A 0.0000
418 R A -1.4061
419 D A -1.9191
420 M A 0.0000
421 A A 0.0000
422 K A -2.4265
423 Q A -1.5016
424 T A 0.0000
425 G A -1.1092
426 G A -1.0035
427 D A -1.0188
428 V A -0.3678
429 E A -0.0933
430 F A 0.0976
431 I A 0.0000
432 H A 0.0000
433 P A -1.0392
434 G A -1.2294
435 E A -1.7810
436 R A -2.9472
437 I A -1.9046
438 D A -2.5833
439 D A -2.5145
440 K A -1.3341
441 V A 0.0000
442 V A 0.3732
443 A A -0.1381
444 Q A 0.0000
445 F A 0.5713
446 S A 0.3222
447 R A 0.0000
448 A A 0.0000
449 L A 0.3057
450 A A 0.2336
451 P A -0.1897
452 R A -0.5482
453 I A 0.0000
454 T A -1.7338
455 E A -2.8217
456 L A 0.0000
457 Q A -1.8922
458 V A -0.0780
459 Y A -0.2384
460 F A -0.8246
461 D A -2.4253
462 G A -1.7076
463 V A -1.7415
464 E A -1.9982
465 G A -1.0253
466 A A -0.8233
467 E A -0.9860
468 L A -0.5597
469 A A 0.0000
470 P A -1.0855
471 G A -1.5292
472 E A -2.2658
473 L A -1.2859
474 P A -1.1520
475 P A -1.0494
476 M A 0.0000
477 V A -0.1294
478 D A -0.2819
479 G A -0.4834
480 M A -0.0710
481 P A 0.5986
482 W A 0.0000
483 T A 0.2275
484 L A 0.0000
485 L A 0.0000
486 G A 0.0000
487 R A -0.9535
488 Y A 0.0000
489 P A -1.1577
490 T A -0.9899
491 P A -1.0169
492 G A -1.0177
493 T A -1.8635
494 G A 0.0000
495 K A -2.4109
496 V A 0.0000
497 T A -0.6715
498 L A 0.0000
499 R A -1.7468
500 G A -2.4234
501 R A -2.8539
502 S A -2.0088
503 G A -2.2774
504 R A -2.9488
505 E A -2.5571
506 P A -1.8280
507 F A -1.2262
508 A A -0.4752
509 L A 0.1867
510 T A -0.5647
511 V A -0.8252
512 R A -2.6581
513 V A 0.0000
514 D A -2.3316
515 F A 0.0000
516 P A -1.2221
517 A A -1.9568
518 E A -3.1117
519 S A -2.3958
520 D A -2.8412
521 R A -1.9437
522 P A -1.2532
523 A A 0.0000
524 V A 0.0000
525 E A -0.5838
526 K A -0.7543
527 L A -0.2486
528 W A 0.0000
529 A A 0.0000
530 A A 0.0000
531 E A -0.8380
532 R A -0.8711
533 I A 0.0000
534 K A -1.1339
535 G A -1.0437
536 W A -0.5756
537 E A -0.7191
538 A A -0.5115
539 A A -0.0012
540 S A -0.3913
541 L A -0.7771
542 T A -1.3114
543 G A -2.2686
544 R A -3.5657
545 R A -3.5035
546 A A -2.8273
547 D A -3.8276
548 S A -3.0381
549 M A -2.5213
550 K A -3.0344
551 K A -3.2176
552 R A -2.6795
553 I A 0.0000
554 V A 0.0000
555 E A -2.1422
556 L A -1.3730
557 A A 0.0000
558 V A -0.6964
559 E A -1.8752
560 H A -1.0749
561 Q A -0.4847
562 I A 0.0000
563 V A 0.0000
564 T A 0.0000
565 R A -1.7660
566 Y A -1.2817
567 T A 0.0000
568 S A 0.0000
569 F A 0.0000
570 V A 0.0000
571 V A 0.0000
572 V A -0.0500
573 E A 0.0000
574 E A -1.9270
575 R A 0.0000
576 T A -1.7988
577 G A -2.0168
578 D A -2.8537
579 R A -2.5952
580 R A -2.9771
581 A A -1.8115
582 S A -1.4646
583 G A -1.5711
584 Q A -2.0988
585 P A -1.6205
586 E A -1.9067
587 T A -1.0700
588 R A -0.5786
589 V A -0.0673
590 V A 0.0000
591 P A 0.0000
592 V A 0.0000
593 N A -0.5902
594 A A -0.0392
595 P A 0.0000
596 A A 0.0000
597 G A -1.6510
598 W A 0.0000
599 A A -0.5218
600 M A 0.9388
601 F A 0.9463
602 G A -0.3815
603 T A -1.1196
604 Q A -2.6491
605 K A -3.7802
606 H A -3.5659
607 E A -4.0973
608 E A -3.4950
609 A A -1.8679
610 E A -1.7360
611 V A 0.8030
612 A A 0.9992
613 P A 1.3158
614 V A 2.3195
615 I A 1.6869
616 Q A -0.7694
617 R A -1.8846
618 P A -1.6244
619 G A -1.7703
620 A A -1.4863
621 R A -2.6045
622 G A -2.3894
623 R A -2.8090
624 G A -1.7679
625 G A -1.1584
626 S A -0.5632
627 A A 0.1080
628 P A 0.6215
629 V A 1.6995
630 A A 0.7896
631 A A 0.1783
632 G A -0.6008
633 P A -0.6460
634 P A -0.9441
635 S A -1.5350
636 R A -2.6244
637 Q A -2.2559
638 A A -1.0405
639 P A -0.6615
640 A A -0.5325
641 H A -0.5732
642 A A 0.6383
643 V A 2.1056
644 M A 1.9239
645 A A 0.8745
646 S A -0.0307
647 A A -0.3664
648 G A -0.7596
649 G A -0.8540
650 P A -0.7733
651 P A -0.6205
652 P A -0.4152
653 A A -0.4109
654 A A -1.0017
655 N A -2.5761
656 D A -3.5919
657 E A -3.3278
658 N A -1.6452
659 Y A 0.6146
660 A A 1.1938
661 L A 1.7908
662 A A 0.8726
663 A A 0.4135
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Laboratory of Theory of Biopolymers 2018