Project name: Proxima

Status: done

Started: 2025-02-24 07:48:28
Settings
Chain sequence(s) A: GRRRRSVQWCAVSQPEATKCFQWQRNMRKVRGPPVSCIKRDSPIQCIQAIAENRADAVTLDGGFIYEAGLAPYKLRPVAAEVYGTERQPRTHYYAVAVVKKGGSFQLNELQGLKSCHTGLRRTAGWNVPIGTLRPFLNWTGPPEPIEAAVARFFSASCVPGADKGQFPNLCRLCAGTGENKCAFSSQEPYFSYSGAFKCLRDGAGDVAFIRESTVFEDLSDEAERDEYELLCPDNTRKPVDKFKDCHLARVPSHAVVARSVNGKEDAIWNLLRQAQEKFGKDKSPKFQLFGSPSGQKDLLFKDSAIGFSRVPPRIDSGLYLGSGYFTAIQNLRKSEEEVAARRARVVWCAVGEQELRKCNQWSGLSEGSVTCSSASTTEDCIALVLKGEADAMSLDGGYVYTAGKCGLVPVLAENYKSQQSSDPDPNCVDRPVEGYLAVAVVRRSDTSLTWNSVKGKKSCHTAVDRTAGWNIPMGLLFNQTGSCKFDEYFSQSCAPGSDPRSNLCALCIGDEQGENKCVPNSNERYYGYTGAFRCLAENAGDVAFVKDVTVLQNTDGNNNEAWAKDLKLADFALLCLDGKRKPVTEARSCHLAMAPNHAVVSRMDKVERLKQVLLHQQAKFGRNGSDCPDKFCLFQSETKNLLFNDNTECLARLHGKTTYEKYLGPQYVAGITNLKKCSTSPLLEACEFLRK
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                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:17:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:17:24)
Show buried residues

Minimal score value
-4.4317
Maximal score value
0.715
Average score
-1.0036
Total score value
-694.4622

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 -2.3410
2 R A -3.7087
3 R A -3.9890
4 R A -3.8766
5 R A -3.0008
6 S A -1.9000
7 V A 0.0000
8 Q A -0.9974
9 W A 0.0000
10 C A 0.0000
11 A A 0.0000
12 V A -1.1832
13 S A -1.6217
14 Q A -1.8771
15 P A -1.0268
16 E A -0.9358
17 A A 0.0000
18 T A -0.4710
19 K A 0.0000
20 C A 0.0000
21 F A 0.0206
22 Q A -1.3433
23 W A 0.0000
24 Q A -1.5976
25 R A -2.9731
26 N A 0.0000
27 M A 0.0000
28 R A -3.4512
29 K A -3.2073
30 V A -2.1455
31 R A -2.8720
32 G A 0.0000
33 P A -1.3024
34 P A -1.2151
35 V A 0.0000
36 S A -0.2239
37 C A 0.0362
38 I A -0.3184
39 K A -1.7469
40 R A -2.2768
41 D A -2.5572
42 S A -1.3377
43 P A -0.5921
44 I A -0.4984
45 Q A -1.4586
46 C A 0.0000
47 I A 0.0000
48 Q A -1.9700
49 A A 0.0000
50 I A 0.0000
51 A A -2.1120
52 E A -3.2285
53 N A -3.3751
54 R A -3.1865
55 A A 0.0000
56 D A 0.0000
57 A A 0.0000
58 V A 0.0000
59 T A -0.0039
60 L A 0.0000
61 D A 0.0000
62 G A 0.0000
63 G A 0.0000
64 F A 0.0000
65 I A 0.0000
66 Y A 0.0000
67 E A -0.2623
68 A A 0.0000
69 G A 0.0000
70 L A -0.1958
71 A A -0.3766
72 P A -0.6108
73 Y A -1.1341
74 K A -1.4652
75 L A 0.0000
76 R A -0.8072
77 P A 0.0000
78 V A 0.0000
79 A A 0.0000
80 A A 0.0000
81 E A 0.0000
82 V A 0.0000
83 Y A 0.0000
84 G A -1.4244
85 T A -2.1861
86 E A -3.2053
87 R A -3.4704
88 Q A -2.9369
89 P A -2.3184
90 R A -1.8442
91 T A 0.0000
92 H A -1.0544
93 Y A 0.0000
94 Y A 0.0000
95 A A 0.0000
96 V A 0.0000
97 A A 0.0000
98 V A 0.0000
99 V A 0.0000
100 K A -2.7992
101 K A -3.3540
102 G A -1.8342
103 G A -1.3764
104 S A -0.8270
105 F A -1.0088
106 Q A -1.6480
107 L A 0.0000
108 N A -2.1617
109 E A -2.1635
110 L A 0.0000
111 Q A -1.9633
112 G A -1.3595
113 L A -0.8841
114 K A -1.2535
115 S A 0.0000
116 C A 0.0000
117 H A 0.0000
118 T A 0.0000
119 G A 0.0000
120 L A -0.4088
121 R A -0.7089
122 R A -0.4586
123 T A 0.0000
124 A A 0.0000
125 G A 0.0000
126 W A 0.0000
127 N A 0.0000
128 V A 0.0000
129 P A 0.0000
130 I A 0.0000
131 G A -0.1861
132 T A -0.1650
133 L A 0.0000
134 R A -0.3201
135 P A -0.2917
136 F A -0.0796
137 L A 0.0000
138 N A -1.2824
139 W A 0.0000
140 T A -1.3866
141 G A 0.0000
142 P A -1.2720
143 P A -1.0044
144 E A -1.2283
145 P A -0.8411
146 I A -0.5953
147 E A -0.9508
148 A A -0.9313
149 A A 0.0000
150 V A 0.0000
151 A A -1.0670
152 R A -2.3057
153 F A 0.0000
154 F A 0.0000
155 S A -1.2819
156 A A 0.0000
157 S A 0.0000
158 C A 0.0000
159 V A 0.0000
160 P A 0.0000
161 G A -0.8371
162 A A 0.0000
163 D A -3.2218
164 K A -3.6566
165 G A -2.4982
166 Q A -2.5419
167 F A -2.3344
168 P A -2.2961
169 N A -2.2043
170 L A 0.0000
171 C A 0.0000
172 R A -2.3728
173 L A -0.9659
174 C A 0.0000
175 A A -0.6367
176 G A 0.0000
177 T A -1.3649
178 G A -1.7732
179 E A -2.6930
180 N A -2.2920
181 K A -2.3815
182 C A 0.0000
183 A A -1.4326
184 F A -0.3057
185 S A -0.7924
186 S A -1.1022
187 Q A -1.7091
188 E A 0.0000
189 P A -0.6923
190 Y A 0.0000
191 F A -0.0684
192 S A -0.1940
193 Y A 0.0000
194 S A -0.8757
195 G A 0.0000
196 A A 0.0000
197 F A 0.0000
198 K A -2.1039
199 C A 0.0000
200 L A 0.0000
201 R A -3.4973
202 D A -3.2069
203 G A -2.3538
204 A A -1.6514
205 G A 0.0000
206 D A -1.4677
207 V A 0.0000
208 A A 0.0000
209 F A 0.0000
210 I A 0.0000
211 R A 0.0000
212 E A 0.0000
213 S A -0.6943
214 T A 0.0000
215 V A 0.0000
216 F A -1.6973
217 E A -2.0238
218 D A -1.7156
219 L A 0.0000
220 S A -2.1532
221 D A -3.2890
222 E A -3.7513
223 A A -3.0094
224 E A -3.5598
225 R A -3.8864
226 D A -4.4317
227 E A -4.1703
228 Y A 0.0000
229 E A -2.4626
230 L A 0.0000
231 L A 0.0000
232 C A 0.0000
233 P A -1.7226
234 D A -2.3902
235 N A -2.0470
236 T A -1.4069
237 R A -1.6255
238 K A -2.0505
239 P A -2.5879
240 V A 0.0000
241 D A -3.1994
242 K A -3.3371
243 F A -2.5204
244 K A -3.3617
245 D A -3.2880
246 C A 0.0000
247 H A -1.6910
248 L A -0.8373
249 A A -0.9822
250 R A -1.8006
251 V A 0.0000
252 P A -0.5765
253 S A 0.0000
254 H A 0.0000
255 A A 0.0000
256 V A 0.0000
257 V A 0.0000
258 A A 0.0000
259 R A 0.0000
260 S A -0.2276
261 V A 0.7150
262 N A -0.8330
263 G A 0.0000
264 K A -1.8943
265 E A -1.9882
266 D A -2.5509
267 A A -1.9047
268 I A 0.0000
269 W A -1.9377
270 N A -2.3999
271 L A 0.0000
272 L A 0.0000
273 R A -3.0764
274 Q A -2.3961
275 A A 0.0000
276 Q A -2.3802
277 E A -3.2146
278 K A -2.7492
279 F A 0.0000
280 G A 0.0000
281 K A -2.6620
282 D A -2.9867
283 K A -3.1453
284 S A -2.4703
285 P A -2.0040
286 K A -2.2352
287 F A 0.0000
288 Q A -2.4982
289 L A 0.0000
290 F A 0.0000
291 G A -1.3752
292 S A -1.2343
293 P A -1.0227
294 S A -0.8775
295 G A -1.0727
296 Q A -1.5278
297 K A -1.8483
298 D A -1.3411
299 L A 0.0000
300 L A 0.0000
301 F A 0.0000
302 K A -0.6996
303 D A -1.3214
304 S A -0.8314
305 A A 0.0000
306 I A -0.5825
307 G A 0.0000
308 F A -0.3961
309 S A -0.7982
310 R A -1.7348
311 V A 0.0000
312 P A 0.0000
313 P A -1.2236
314 R A -1.3714
315 I A 0.0000
316 D A -1.0489
317 S A 0.0000
318 G A 0.0000
319 L A 0.0000
320 Y A 0.0000
321 L A 0.0000
322 G A -0.2238
323 S A -0.5397
324 G A -0.6558
325 Y A -0.3299
326 F A -0.2503
327 T A -0.5820
328 A A -0.3933
329 I A 0.0000
330 Q A -1.0171
331 N A -1.4213
332 L A 0.0000
333 R A -2.0964
334 K A -2.4283
335 S A -2.5031
336 E A -2.9122
337 E A -3.4096
338 E A -3.3082
339 V A 0.0000
340 A A -2.4131
341 A A -2.2804
342 R A -2.6104
343 R A -3.1439
344 A A -1.8282
345 R A -1.7640
346 V A 0.0000
347 V A -0.3472
348 W A 0.0000
349 C A 0.0000
350 A A 0.0000
351 V A 0.0000
352 G A 0.0000
353 E A -2.4902
354 Q A -2.2859
355 E A -1.7269
356 L A -1.8005
357 R A -2.9506
358 K A 0.0000
359 C A 0.0000
360 N A -2.3461
361 Q A -2.1708
362 W A 0.0000
363 S A -1.3876
364 G A -1.3929
365 L A -1.1812
366 S A 0.0000
367 E A -1.9293
368 G A -1.3187
369 S A -1.1551
370 V A 0.0000
371 T A -0.6973
372 C A -0.6197
373 S A -0.3265
374 S A -0.7004
375 A A -0.4701
376 S A -0.6271
377 T A -0.3621
378 T A 0.0000
379 E A -0.5660
380 D A -0.5684
381 C A 0.0000
382 I A 0.0000
383 A A 0.0000
384 L A -0.5705
385 V A 0.0000
386 L A -0.3805
387 K A -0.7873
388 G A 0.0000
389 E A -1.7129
390 A A 0.0000
391 D A 0.0000
392 A A 0.0000
393 M A 0.0000
394 S A -0.0297
395 L A 0.0000
396 D A 0.0000
397 G A 0.0000
398 G A 0.0000
399 Y A 0.0000
400 V A 0.0000
401 Y A 0.0000
402 T A 0.0000
403 A A 0.0000
404 G A 0.0000
405 K A -1.3561
406 C A -1.0793
407 G A -0.5633
408 L A 0.0000
409 V A 0.0553
410 P A 0.0000
411 V A 0.0000
412 L A 0.0000
413 A A 0.0000
414 E A 0.0000
415 N A 0.0000
416 Y A -1.0905
417 K A -2.3979
418 S A -2.3296
419 Q A -2.1965
420 Q A -2.3265
421 S A -2.1808
422 S A -2.0192
423 D A -2.6492
424 P A -2.5162
425 D A -2.4659
426 P A -1.8164
427 N A -1.9530
428 C A 0.0000
429 V A -1.0079
430 D A -2.0069
431 R A -1.6964
432 P A -1.3070
433 V A -1.1087
434 E A -1.7043
435 G A -0.7307
436 Y A 0.0000
437 L A 0.0000
438 A A 0.0000
439 V A 0.0000
440 A A 0.0000
441 V A 0.0000
442 V A 0.0000
443 R A -1.5990
444 R A -2.0267
445 S A -1.4141
446 D A -1.2284
447 T A -0.8573
448 S A -0.5736
449 L A 0.0000
450 T A -1.4413
451 W A 0.0000
452 N A -1.9934
453 S A -1.4274
454 V A 0.0000
455 K A -2.6738
456 G A -2.1969
457 K A -1.8651
458 K A -1.9237
459 S A 0.0000
460 C A 0.0000
461 H A 0.0000
462 T A 0.0000
463 A A 0.0000
464 V A -0.1246
465 D A -0.6411
466 R A -0.3719
467 T A 0.0000
468 A A 0.0000
469 G A 0.0000
470 W A 0.0000
471 N A 0.0000
472 I A 0.2463
473 P A 0.0000
474 M A 0.0000
475 G A -0.4740
476 L A -0.3071
477 L A 0.0000
478 F A -1.0431
479 N A -1.8847
480 Q A -1.8172
481 T A -1.2653
482 G A -1.2296
483 S A -1.1406
484 C A -1.2418
485 K A -2.4712
486 F A 0.0000
487 D A -2.7973
488 E A -3.3395
489 Y A 0.0000
490 F A 0.0000
491 S A -2.0035
492 Q A -1.7955
493 S A 0.0000
494 C A 0.0000
495 A A 0.0000
496 P A 0.0000
497 G A -0.7046
498 S A -1.3327
499 D A -2.0435
500 P A -2.1754
501 R A -2.4741
502 S A -2.2337
503 N A -2.3774
504 L A -1.6415
505 C A 0.0000
506 A A -1.1010
507 L A -0.3058
508 C A 0.0000
509 I A -1.0908
510 G A 0.0000
511 D A -2.8216
512 E A -3.0853
513 Q A -2.8872
514 G A -2.7865
515 E A -3.4899
516 N A -2.8757
517 K A -2.6591
518 C A 0.0000
519 V A -1.0740
520 P A -0.4483
521 N A 0.0000
522 S A -0.9279
523 N A -1.7981
524 E A 0.0000
525 R A -1.2435
526 Y A 0.0000
527 Y A -0.2478
528 G A -0.2213
529 Y A 0.0000
530 T A -0.2975
531 G A 0.0000
532 A A 0.0000
533 F A 0.0000
534 R A -0.7184
535 C A 0.0000
536 L A 0.0000
537 A A -1.0721
538 E A -1.4463
539 N A -1.8429
540 A A -1.0679
541 G A 0.0000
542 D A -1.2393
543 V A 0.0000
544 A A 0.0000
545 F A 0.0000
546 V A 0.0000
547 K A 0.0000
548 D A -0.3287
549 V A 0.4754
550 T A 0.0000
551 V A 0.0000
552 L A -0.0958
553 Q A -0.5738
554 N A 0.0000
555 T A 0.0000
556 D A -3.2014
557 G A -3.2928
558 N A -2.6446
559 N A -2.7814
560 N A -3.2768
561 E A -2.6268
562 A A -1.5536
563 W A -1.3259
564 A A 0.0000
565 K A -4.1029
566 D A -3.5556
567 L A -2.8400
568 K A -3.1381
569 L A -1.6937
570 A A -1.5761
571 D A -2.4846
572 F A 0.0000
573 A A 0.0000
574 L A 0.0000
575 L A 0.0000
576 C A 0.0000
577 L A -0.6301
578 D A -2.1744
579 G A -1.9820
580 K A -2.5855
581 R A -1.9079
582 K A -1.6078
583 P A -1.1317
584 V A 0.0000
585 T A -0.8984
586 E A -2.0624
587 A A 0.0000
588 R A -2.3290
589 S A -1.5853
590 C A 0.0000
591 H A -0.7392
592 L A 0.0000
593 A A 0.2272
594 M A 0.1771
595 A A 0.0000
596 P A -0.2351
597 N A 0.0000
598 H A 0.0000
599 A A 0.0000
600 V A 0.0000
601 V A 0.0000
602 S A 0.0000
603 R A -0.2898
604 M A -0.2335
605 D A -2.1040
606 K A -1.9614
607 V A 0.0000
608 E A -2.7749
609 R A -2.7846
610 L A 0.0000
611 K A -1.9978
612 Q A -1.8565
613 V A 0.0000
614 L A 0.0000
615 L A -0.6971
616 H A -1.2886
617 Q A 0.0000
618 Q A 0.0000
619 A A -1.1926
620 K A -1.8535
621 F A 0.0000
622 G A 0.0000
623 R A -2.4103
624 N A -2.3912
625 G A -2.0057
626 S A -1.7751
627 D A -2.4852
628 C A -2.4274
629 P A -2.3671
630 D A -2.9267
631 K A -2.9817
632 F A 0.0000
633 C A -1.8646
634 L A 0.0000
635 F A 0.0000
636 Q A -1.6304
637 S A -1.5855
638 E A -2.1887
639 T A -1.6222
640 K A -1.2009
641 N A -0.9508
642 L A 0.0000
643 L A 0.0000
644 F A 0.0000
645 N A 0.0000
646 D A -1.1048
647 N A -0.8656
648 T A 0.0000
649 E A -1.2403
650 C A 0.0000
651 L A 0.0000
652 A A 0.0000
653 R A -1.7935
654 L A 0.0000
655 H A -1.9133
656 G A -1.6180
657 K A -1.9249
658 T A -1.1013
659 T A -1.1565
660 Y A 0.0000
661 E A -2.2088
662 K A -2.5353
663 Y A 0.0000
664 L A 0.0000
665 G A -1.4747
666 P A -1.4167
667 Q A -1.4405
668 Y A 0.0000
669 V A -0.8631
670 A A -0.7568
671 G A -0.8312
672 I A 0.0000
673 T A -0.9477
674 N A -1.3649
675 L A 0.0000
676 K A -1.6951
677 K A -2.1200
678 C A -1.2915
679 S A -0.9648
680 T A -1.0703
681 S A -0.8395
682 P A -1.2607
683 L A 0.0000
684 L A -1.4650
685 E A -2.2461
686 A A 0.0000
687 C A 0.0000
688 E A -3.3136
689 F A 0.0000
690 L A -1.8250
691 R A -3.2406
692 K A -3.0326
Download PDB file
View in 3Dmol
Play the video

Laboratory of Theory of Biopolymers 2018