Project name: RBD_N11

Status: done

Started: 2024-04-19 14:16:23
Settings
Chain sequence(s) A: MSIVRFPNITNLCPFGEVFNATRFASVYAWNRKRISNCVADYSVLYNSASFSTFKCYGVSPTKLNDLCFTNVYADSFVIRGDEVRQIAPGQTGKIADYNYKLPDDFTGCVIAWNSNNLDSKVGGNYNYLYRLFRKSNLKPFERDISTEIYQAGSTPCNGVEGFNCYFPLQSYGFQPTNGVGYQPYRVVVLSFELLHAPATVCGPKKSTNLVKNKCVNFNFNGLTGTGVLTESNKKFLPFQQFGRDIADTTDAVRDPQTLEILDGSAGSAAGSEFMSDNGPQNQRNAPRITFGGPSDSTGSNQNGERSGARSKQRRPQGLPNNTASWFTALTQHGKEDLKFPRGQGVPINTNSSPDDQIGYYRRATRRIRGGDGKMKDLSPRWYFYYLGTGPEAGLPYGANKDGIIWVATEGALNTPKDHIGTRNPANNAAIVLQLPQGTTLPKGFYAEGSRGGSQASSRSSSRSRNSSRNSTPGSSRGTSPARMAGNGGDAALALLLLDRLNQLESKMSGKGQQQQGQTVTKKSAAEASKKPRQKRTATKAYNVTQAFGRRGPEQTQGNFGDQELIRQGTDYKHWPQIAQFAPSASAFFGMSRIGMEVTPSGTWLTYTGAIKLDDKDPNFKDQVILLNKHIDAYKTFPPTEPKKDKKKKADETQALPQRQKKQQTVTLLPAADLDDFSKQLQQSMSSADSTQA
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                                          (00:06:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:50)
Show buried residues

Minimal score value
-4.6994
Maximal score value
2.4034
Average score
-1.0409
Total score value
-721.326

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 0.8151
2 S A -0.2559
3 I A 0.0000
4 V A -0.7142
5 R A 0.0000
6 F A 0.1666
7 P A -0.3855
8 N A -1.1352
9 I A -0.5977
10 T A -0.7486
11 N A -0.9764
12 L A 0.4338
13 C A 0.0000
14 P A -0.5746
15 F A 0.0000
16 G A -1.1524
17 E A -2.2639
18 V A 0.0000
19 F A -0.9710
20 N A -2.0351
21 A A -1.7475
22 T A -1.3245
23 R A -1.8964
24 F A 0.0000
25 A A -0.5702
26 S A -0.2946
27 V A 0.0000
28 Y A 0.3092
29 A A -0.1121
30 W A 0.0000
31 N A -1.5206
32 R A -1.7553
33 K A -2.0047
34 R A -2.2372
35 I A 0.0000
36 S A -1.1679
37 N A -1.3138
38 C A 0.0000
39 V A -0.0795
40 A A 0.0000
41 D A 0.0058
42 Y A 0.0000
43 S A -0.0734
44 V A 0.0781
45 L A 0.0000
46 Y A 0.4378
47 N A -0.7165
48 S A -0.2464
49 A A -0.1286
50 S A -0.1596
51 F A 0.2418
52 S A -0.1466
53 T A -0.3967
54 F A -0.0275
55 K A -1.1478
56 C A -0.5278
57 Y A -0.5492
58 G A -0.9067
59 V A -0.4178
60 S A -1.0135
61 P A -0.7709
62 T A -1.2055
63 K A -2.2888
64 L A 0.0000
65 N A -1.8019
66 D A -2.6162
67 L A -0.8550
68 C A 0.2693
69 F A 0.0000
70 T A 0.0000
71 N A -0.4226
72 V A 0.0000
73 Y A -1.0406
74 A A 0.0000
75 D A 0.0000
76 S A 0.0000
77 F A 0.0000
78 V A 0.0000
79 I A 0.0000
80 R A -0.7524
81 G A 0.0000
82 D A -1.9128
83 E A 0.0000
84 V A 0.0000
85 R A -2.6094
86 Q A -2.0981
87 I A 0.0000
88 A A -1.5046
89 P A -1.6723
90 G A -2.0302
91 Q A -2.1903
92 T A -1.4219
93 G A -1.6664
94 K A -1.4060
95 I A 0.0000
96 A A -1.7231
97 D A -2.3960
98 Y A -1.4243
99 N A 0.0000
100 Y A 0.0000
101 K A -1.8641
102 L A 0.0000
103 P A -2.0121
104 D A -3.0736
105 D A -3.0588
106 F A 0.0000
107 T A -0.6507
108 G A 0.0000
109 C A 0.0000
110 V A 0.0000
111 I A 0.0000
112 A A 0.0000
113 W A -0.0561
114 N A -0.4553
115 S A 0.0000
116 N A -0.8477
117 N A -1.2583
118 L A 0.0991
119 D A 0.0000
120 S A 0.0000
121 K A -0.9274
122 V A 0.8734
123 G A 0.0188
124 G A -0.5206
125 N A 0.0000
126 Y A -0.0587
127 N A -0.8769
128 Y A 0.0000
129 L A 0.0583
130 Y A 0.2525
131 R A 0.0000
132 L A 0.6904
133 F A 0.3458
134 R A -1.2269
135 K A -2.3227
136 S A -2.0265
137 N A -2.5849
138 L A -2.6393
139 K A -2.6325
140 P A -1.7746
141 F A -1.1665
142 E A -2.4631
143 R A -2.0900
144 D A 0.0000
145 I A 0.7409
146 S A -0.3623
147 T A -0.2071
148 E A -1.4682
149 I A -0.0438
150 Y A 0.5608
151 Q A -0.5450
152 A A -0.0918
153 G A -0.6063
154 S A -0.7005
155 T A -0.8202
156 P A -0.7812
157 C A 0.0000
158 N A -1.5435
159 G A -0.6491
160 V A 0.4943
161 E A -0.5227
162 G A 0.0758
163 F A 1.3867
164 N A 0.5487
165 C A 0.5892
166 Y A 1.9930
167 F A 1.6931
168 P A 0.0000
169 L A 0.9634
170 Q A 0.1701
171 S A -0.2921
172 Y A -0.2602
173 G A -0.4574
174 F A 0.0000
175 Q A -0.8956
176 P A -0.9946
177 T A -0.6025
178 N A -0.8304
179 G A -0.2686
180 V A 0.7278
181 G A -0.1293
182 Y A -0.0638
183 Q A -0.5123
184 P A 0.0000
185 Y A -0.0743
186 R A 0.0000
187 V A 0.0000
188 V A 0.0000
189 V A 0.0000
190 L A 0.0000
191 S A -0.1371
192 F A 0.0000
193 E A 0.2101
194 L A 1.6994
195 L A 1.5868
196 H A -0.0373
197 A A 0.0512
198 P A -0.3746
199 A A -0.4901
200 T A -0.2185
201 V A 0.0000
202 C A 0.0000
203 G A 0.0000
204 P A -0.6980
205 K A -1.2380
206 K A -1.7253
207 S A -1.1569
208 T A -0.7986
209 N A -1.2680
210 L A -0.7589
211 V A -0.6599
212 K A -2.1376
213 N A -2.5255
214 K A -2.1775
215 C A -0.6866
216 V A 0.0000
217 N A -0.5653
218 F A -0.1570
219 N A -0.6311
220 F A 0.0000
221 N A -1.4568
222 G A -1.1751
223 L A -0.2700
224 T A -0.4936
225 G A -0.4264
226 T A -0.2867
227 G A 0.0000
228 V A -0.9078
229 L A 0.0000
230 T A -2.0479
231 E A -2.8532
232 S A -2.3882
233 N A -2.5159
234 K A -2.3830
235 K A -2.4733
236 F A -0.7223
237 L A 0.0158
238 P A 0.6982
239 F A 1.7421
240 Q A 0.4658
241 Q A 0.1793
242 F A -0.2160
243 G A 0.0000
244 R A -2.6477
245 D A -1.6839
246 I A -0.0126
247 A A -0.5146
248 D A -2.1474
249 T A -1.5302
250 T A -1.3948
251 D A -1.4180
252 A A 0.0000
253 V A 0.0000
254 R A -0.5079
255 D A 0.0000
256 P A -0.4354
257 Q A -0.9782
258 T A -0.2593
259 L A 0.5276
260 E A -1.1906
261 I A 0.0000
262 L A 0.0000
263 D A -1.7567
264 G A -0.9163
265 S A -0.4692
266 A A -0.0972
267 G A -0.5019
268 S A -0.2272
269 A A -0.1134
270 A A -0.4716
271 G A -0.8621
272 S A -0.5563
273 E A -0.8435
274 F A 1.0879
275 M A 0.7674
276 S A -0.6727
277 D A -2.0705
278 N A -2.3781
279 G A -1.9564
280 P A -1.9152
281 Q A -2.5646
282 N A -3.1488
283 Q A -3.4045
284 R A -3.5140
285 N A -2.9540
286 A A -1.4849
287 P A -1.1339
288 R A -0.9975
289 I A 1.4784
290 T A 1.1129
291 F A 1.8462
292 G A 0.3823
293 G A -0.5856
294 P A -0.9503
295 S A -1.4674
296 D A -2.1738
297 S A -1.3189
298 T A -1.0115
299 G A -1.1378
300 S A -1.5130
301 N A -2.4258
302 Q A -2.8064
303 N A -2.9844
304 G A -2.8722
305 E A -3.4490
306 R A -3.1748
307 S A -2.1248
308 G A -1.7925
309 A A -1.6854
310 R A -2.6785
311 S A -2.5310
312 K A -3.6636
313 Q A -3.7233
314 R A -4.0700
315 R A -3.7973
316 P A -2.2427
317 Q A -1.9559
318 G A -0.8749
319 L A 0.4600
320 P A -0.7071
321 N A -1.6313
322 N A -1.5983
323 T A -1.1475
324 A A -0.7714
325 S A 0.0000
326 W A 0.5280
327 F A 0.0000
328 T A 0.3286
329 A A 0.0000
330 L A 0.0000
331 T A 0.0000
332 Q A -1.9216
333 H A -1.9826
334 G A -2.6664
335 K A -3.2946
336 E A -3.7244
337 D A -3.4789
338 L A 0.0000
339 K A -2.4535
340 F A 0.0000
341 P A -1.4664
342 R A -2.4970
343 G A -1.8540
344 Q A -1.5126
345 G A 0.0000
346 V A 0.0000
347 P A 0.0000
348 I A 1.0584
349 N A 0.0104
350 T A -0.4479
351 N A -1.3702
352 S A -0.9900
353 S A -1.2628
354 P A -1.5303
355 D A -1.8330
356 D A -1.3533
357 Q A -0.9666
358 I A 0.0000
359 G A 0.0000
360 Y A 0.0000
361 Y A 0.0000
362 R A -1.6654
363 R A -2.1486
364 A A -1.5818
365 T A -1.9194
366 R A -2.9484
367 R A -3.7552
368 I A -2.9202
369 R A -3.4816
370 G A -2.9047
371 G A -1.9070
372 D A -3.1134
373 G A -2.7060
374 K A -3.4638
375 M A -2.9694
376 K A -3.8336
377 D A -3.5645
378 L A -2.0153
379 S A -1.5113
380 P A -1.7475
381 R A -1.5580
382 W A 0.0000
383 Y A -0.3908
384 F A 0.0000
385 Y A 0.0000
386 Y A 0.0000
387 L A 0.0000
388 G A -0.9580
389 T A 0.0000
390 G A -0.5406
391 P A -0.6511
392 E A -0.5802
393 A A -0.5165
394 G A -0.4281
395 L A -0.3084
396 P A -0.4412
397 Y A -0.0071
398 G A -0.7043
399 A A -1.0432
400 N A -2.1271
401 K A -2.5540
402 D A -2.8319
403 G A -2.1965
404 I A 0.0000
405 I A -1.1156
406 W A -0.4982
407 V A 0.0000
408 A A -1.1372
409 T A -1.6447
410 E A -2.4962
411 G A -1.6124
412 A A -1.2054
413 L A -0.0184
414 N A -0.8827
415 T A -0.7209
416 P A -1.0138
417 K A 0.0000
418 D A -2.0302
419 H A -1.8329
420 I A -1.0513
421 G A -1.4355
422 T A -1.1159
423 R A -1.0314
424 N A -1.6990
425 P A -1.3235
426 A A -1.5002
427 N A -1.7273
428 N A -1.1819
429 A A -0.3001
430 A A 0.6261
431 I A 1.3828
432 V A 0.8672
433 L A 0.0000
434 Q A -0.3119
435 L A -0.0756
436 P A -0.4747
437 Q A -1.3710
438 G A -1.0376
439 T A -0.6932
440 T A -0.6245
441 L A -0.4193
442 P A -1.8656
443 K A -2.5909
444 G A -2.1481
445 F A 0.0000
446 Y A -0.5573
447 A A -0.5059
448 E A -0.9205
449 G A -1.4337
450 S A -1.3847
451 R A -2.4074
452 G A -2.2284
453 G A -1.9642
454 S A -1.5247
455 Q A -1.6659
456 A A -1.0972
457 S A -1.3597
458 S A -1.5145
459 R A -2.1674
460 S A -1.6333
461 S A -1.4165
462 S A -1.7411
463 R A -2.7796
464 S A -2.4168
465 R A -3.1528
466 N A -2.8087
467 S A -2.1096
468 S A -2.0871
469 R A -2.8354
470 N A -2.3843
471 S A -1.4141
472 T A -0.8669
473 P A -0.6363
474 G A -0.7606
475 S A -1.0555
476 S A -1.4745
477 R A -2.2488
478 G A -1.5116
479 T A -0.8845
480 S A -0.4597
481 P A -0.6366
482 A A -0.7483
483 R A -1.3798
484 M A 0.0439
485 A A -0.3432
486 G A -1.1615
487 N A -2.0283
488 G A -2.0690
489 G A -1.5518
490 D A -1.7319
491 A A -0.3415
492 A A 0.6227
493 L A 1.9682
494 A A 1.6820
495 L A 1.9702
496 L A 2.2844
497 L A 1.9874
498 L A 1.4346
499 D A -1.2870
500 R A -1.6790
501 L A -0.9413
502 N A -2.6669
503 Q A -3.0951
504 L A -2.1120
505 E A -2.9900
506 S A -2.3816
507 K A -2.5874
508 M A -1.0924
509 S A -1.1636
510 G A -1.6410
511 K A -2.6046
512 G A -2.4436
513 Q A -2.7766
514 Q A -2.9746
515 Q A -2.9490
516 Q A -2.7374
517 G A -2.1527
518 Q A -1.7077
519 T A -1.1268
520 V A -0.5893
521 T A -1.2772
522 K A -2.9660
523 K A -2.9568
524 S A -1.9291
525 A A -2.1475
526 A A -2.3609
527 E A -3.2940
528 A A -2.5902
529 S A -2.3196
530 K A -3.1141
531 K A -3.1417
532 P A -2.4069
533 R A -2.7094
534 Q A -2.4567
535 K A -2.3976
536 R A -2.2822
537 T A -0.8296
538 A A 0.0000
539 T A -1.4895
540 K A -2.3751
541 A A -1.8439
542 Y A 0.0000
543 N A -1.7600
544 V A 0.0000
545 T A -1.4032
546 Q A -1.3861
547 A A 0.0000
548 F A -1.1620
549 G A -1.4362
550 R A -2.3192
551 R A -2.1022
552 G A -2.2739
553 P A -2.3385
554 E A -2.8626
555 Q A -2.4228
556 T A -1.5613
557 Q A -2.1882
558 G A -1.5497
559 N A -1.7101
560 F A -0.2828
561 G A 0.0000
562 D A -2.2363
563 Q A -2.6169
564 E A -3.5307
565 L A 0.0000
566 I A 0.0000
567 R A -3.6292
568 Q A -3.1148
569 G A 0.0000
570 T A -1.4457
571 D A -2.5813
572 Y A 0.0000
573 K A -2.4779
574 H A -1.5627
575 W A -1.2952
576 P A -1.4699
577 Q A -1.8544
578 I A 0.0000
579 A A -0.8923
580 Q A -1.4746
581 F A -0.5002
582 A A -0.0889
583 P A 0.1309
584 S A -0.0728
585 A A 0.0737
586 S A 0.4236
587 A A 0.5814
588 F A 1.2107
589 F A 1.9593
590 G A 0.5903
591 M A 0.8992
592 S A 0.3419
593 R A -0.7246
594 I A 1.2385
595 G A 0.6283
596 M A 1.4540
597 E A -0.0404
598 V A 1.2861
599 T A 0.3399
600 P A -0.0373
601 S A -0.0682
602 G A 0.1233
603 T A 0.7892
604 W A 1.3490
605 L A 2.1095
606 T A 1.0538
607 Y A 1.7754
608 T A 0.2543
609 G A 0.1652
610 A A -0.0202
611 I A 0.2953
612 K A -1.5532
613 L A -1.6628
614 D A -3.6259
615 D A -4.1051
616 K A -3.7751
617 D A -3.4231
618 P A -2.5864
619 N A -3.0324
620 F A -2.9024
621 K A -2.9826
622 D A -2.6442
623 Q A -1.7341
624 V A -0.9193
625 I A -0.6079
626 L A 0.0000
627 L A -0.5851
628 N A -1.4463
629 K A -1.7520
630 H A 0.0000
631 I A -0.5279
632 D A -1.4391
633 A A 0.0000
634 Y A -1.3917
635 K A -1.8814
636 T A -1.0347
637 F A -0.6363
638 P A -0.8650
639 P A -1.1948
640 T A -1.3222
641 E A -2.7920
642 P A -2.6719
643 K A -3.8645
644 K A -4.3952
645 D A -4.6227
646 K A -4.6994
647 K A -4.4503
648 K A -4.1980
649 K A -3.7803
650 A A -2.7145
651 D A -3.4293
652 E A -3.2458
653 T A -1.9635
654 Q A -1.5974
655 A A -0.1630
656 L A 0.9698
657 P A -0.7545
658 Q A -2.1958
659 R A -3.6849
660 Q A -3.8700
661 K A -3.9818
662 K A -3.9993
663 Q A -2.9964
664 Q A -1.9779
665 T A -0.1192
666 V A 1.7810
667 T A 1.5673
668 L A 2.4034
669 L A 1.7073
670 P A 0.4389
671 A A -0.3054
672 A A -0.8498
673 D A -1.7435
674 L A -0.8992
675 D A -2.6845
676 D A -2.8948
677 F A -0.6869
678 S A -1.7949
679 K A -3.3320
680 Q A -2.2894
681 L A -0.9941
682 Q A -1.9347
683 Q A -1.9951
684 S A -1.0053
685 M A -0.1045
686 S A -0.6786
687 S A -0.9569
688 A A -0.9594
689 D A -1.8522
690 S A -1.4117
691 T A -1.1186
692 Q A -1.2480
693 A A -0.5372
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Laboratory of Theory of Biopolymers 2018