Project name: lps [mutate: SA332A] [mutate: LN99A, NA98A, LA189A, MA219A]

Status: done

Started: 2025-11-18 01:02:34
Settings
Chain sequence(s) A: VQTPHKVEVNEKIEESIEYVQNLLMTSGDGRISVSPYDTAVIALIKDLKGRDAPQFPSCLEWIAHHQLADGSWGDEFFCIYDRILNTLACVVALKSWNLQSDIIEKGVTYIKENVHKLKGANVEHRTAGFELVVPTFMQMATDLGIQGLPYDHPLIKEIADTKQQRLKEIPKDLVYQMPTNLLYSLEGLGDLEWERLLKLQSGNGSFLTSPSSTAAVLMHTKDEKCLKYIENALKNCDGGAPHTYPVDIFSRLWAIDRLQRLGISRFFQHEIKYFLDHIESVWEETGVFSGRYTKFSDIDDTSMGVRLLKMHGYDVDPNVLKHFKQQDGKFACYIGQSVESASPMYNLYRAAQLRFPGEEVLEEATKFAFNFLQEMLVKDRLQERWVISDHLFDEIKLGLKMPWYATLPRVEAAYYLDHYAGSGDVWIGKSFYRMPEISNDTYKELAILDFNRCQTQHQLEWIQMQEWYDRCSLSEFGISKRELLRSYFLAAATIFEPERTQERLLWAKTRILSKMITSFVNISGTTLSLDYNFNGLDEIISANEDQGLAGTLLATFHQLLDGFDIYTLHQLKHVWSQWFMKVQQGEGSGGEDAVLLANTLNICAGLNEDVLSNNEYTALSTLTNKICNRLAQIQDNKILQVVDGSIKDKELEQDMQALVKLVLQENGGAVDRNIRHTFLSVSKTFYYDAYHDDETTDLHIFKVLFRPVV
input PDB
Selected Chain(s) A
Distance of aggregation 5 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues MA219A,LN99A,NA98A,LA189A
Energy difference between WT (input) and mutated protein (by FoldX) 7.9336 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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:04)
[INFO]       FoldX:    Building mutant model                                                       (00:07:14)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:08:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:14:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:14:47)
Show buried residues

Minimal score value
-2.3226
Maximal score value
1.9391
Average score
-0.3357
Total score value
-238.3341

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 V A 1.6126
2 Q A -0.5627
3 T A -0.2279
4 P A -0.3260
5 H A -1.3458
6 K A -1.7071
7 V A 0.5540
8 E A -0.2156
9 V A 0.0988
10 N A -0.6995
11 E A -2.0979
12 K A -1.6401
13 I A 0.0000
14 E A -2.1422
15 E A -2.2650
16 S A -0.3084
17 I A -0.0887
18 E A -1.6434
19 Y A 0.4136
20 V A 0.0000
21 Q A -0.6938
22 N A -1.3101
23 L A -0.0699
24 L A 0.0000
25 M A 0.4546
26 T A 0.0129
27 S A 0.0000
28 G A -0.5213
29 D A -1.0018
30 G A 0.0000
31 R A -0.5373
32 I A 0.0717
33 S A 0.0164
34 V A 0.3391
35 S A 0.0000
36 P A 0.0000
37 Y A 0.0000
38 D A 0.0000
39 T A 0.0000
40 A A 0.0000
41 V A 0.0000
42 I A 0.0000
43 A A 0.0000
44 L A 0.3159
45 I A 0.0000
46 K A -1.7038
47 D A 0.0000
48 L A 0.3537
49 K A -1.6644
50 G A -1.1137
51 R A -2.2505
52 D A -2.1167
53 A A -0.3183
54 P A -0.2981
55 Q A -0.2768
56 F A 0.0000
57 P A -0.1984
58 S A -0.3202
59 C A 0.0000
60 L A -0.1743
61 E A -1.7669
62 W A -0.1883
63 I A 0.0000
64 A A -0.1674
65 H A -1.1180
66 H A -0.9198
67 Q A -0.2265
68 L A 0.3336
69 A A -0.1478
70 D A -1.4805
71 G A 0.0000
72 S A 0.0000
73 W A 0.0000
74 G A -0.1433
75 D A -0.5450
76 E A -1.7120
77 F A 0.7848
78 F A 1.9391
79 C A 0.0000
80 I A 0.0000
81 Y A 0.0000
82 D A 0.0000
83 R A 0.0000
84 I A 0.0000
85 L A 0.0000
86 N A 0.0000
87 T A 0.0000
88 L A 0.0000
89 A A 0.0000
90 C A 0.0000
91 V A 0.0000
92 V A 0.0000
93 A A 0.0000
94 L A 0.0000
95 K A -0.4973
96 S A -0.1306
97 W A 0.1596
98 A A -0.1377 mutated: NA98A
99 N A -1.0234 mutated: LN99A
100 Q A -1.0260
101 S A -0.6887
102 D A -1.7851
103 I A -0.0856
104 I A 0.0000
105 E A -2.0954
106 K A -1.8467
107 G A 0.0000
108 V A 0.0000
109 T A -0.0709
110 Y A 0.0000
111 I A 0.0000
112 K A -1.5847
113 E A -2.0464
114 N A 0.0000
115 V A 0.0000
116 H A -1.2668
117 K A -1.7036
118 L A 0.0000
119 K A -1.7839
120 G A -0.7705
121 A A -0.2279
122 N A -0.5112
123 V A 1.5316
124 E A -0.2148
125 H A -0.4668
126 R A -0.8597
127 T A 0.0000
128 A A -0.0199
129 G A -0.1945
130 F A 0.0000
131 E A -0.2804
132 L A 0.1306
133 V A 0.0000
134 V A 0.0000
135 P A -0.0331
136 T A -0.0196
137 F A 0.0000
138 M A 0.0000
139 Q A -1.1485
140 M A -0.1256
141 A A 0.0000
142 T A -0.4194
143 D A -1.7031
144 L A -0.0107
145 G A -0.2824
146 I A 0.0000
147 Q A -1.2692
148 G A -0.6071
149 L A 0.0000
150 P A 0.0000
151 Y A 0.0183
152 D A -1.7434
153 H A -0.4738
154 P A -0.2735
155 L A 0.0000
156 I A 0.0000
157 K A -2.0261
158 E A -2.0898
159 I A -0.1279
160 A A -0.4543
161 D A -1.9032
162 T A -0.3548
163 K A -0.3932
164 Q A -1.4642
165 Q A -1.4749
166 R A -1.6250
167 L A -0.3125
168 K A -1.9738
169 E A -2.0107
170 I A 0.1034
171 P A -0.4782
172 K A -2.0230
173 D A -1.7533
174 L A 0.1329
175 V A 0.0000
176 Y A 0.0000
177 Q A -1.1444
178 M A 0.0690
179 P A 0.0109
180 T A 0.0000
181 N A -0.8435
182 L A 0.0157
183 L A 0.0000
184 Y A 0.1807
185 S A 0.0000
186 L A 0.0000
187 E A -0.2593
188 G A 0.0000
189 A A -0.0382 mutated: LA189A
190 G A -0.6444
191 D A -1.8041
192 L A -0.2778
193 E A -0.9866
194 W A -0.3945
195 E A -1.9026
196 R A -0.9093
197 L A 0.0000
198 L A -0.0135
199 K A -1.6101
200 L A -0.1246
201 Q A -0.1002
202 S A 0.0000
203 G A -0.5192
204 N A -0.3739
205 G A 0.0000
206 S A 0.0000
207 F A 0.0000
208 L A 0.0000
209 T A 0.0000
210 S A 0.0000
211 P A 0.0000
212 S A 0.0000
213 S A 0.0000
214 T A 0.0000
215 A A 0.0000
216 A A 0.0060
217 V A 0.0000
218 L A 0.0000
219 A A -0.1327 mutated: MA219A
220 H A -0.9856
221 T A -0.5056
222 K A -1.7503
223 D A -0.8927
224 E A -2.1721
225 K A -2.1697
226 C A 0.0000
227 L A -0.0978
228 K A -1.8064
229 Y A 0.0000
230 I A 0.0000
231 E A -1.5500
232 N A -1.2992
233 A A 0.0000
234 L A -0.1019
235 K A -1.8515
236 N A -1.3208
237 C A -0.4029
238 D A -1.7708
239 G A 0.0000
240 G A 0.0000
241 A A 0.0000
242 P A 0.0000
243 H A 0.0000
244 T A -0.0074
245 Y A 0.0000
246 P A 0.0000
247 V A 0.0000
248 D A 0.0000
249 I A 0.0000
250 F A 0.2114
251 S A 0.0000
252 R A 0.0000
253 L A 0.0000
254 W A 0.0000
255 A A 0.0000
256 I A 0.0000
257 D A 0.0000
258 R A 0.0000
259 L A 0.0000
260 Q A -0.2105
261 R A 0.0000
262 L A 0.0000
263 G A -0.0471
264 I A 0.0000
265 S A -0.1187
266 R A -0.2793
267 F A 0.3717
268 F A 0.0000
269 Q A -1.3764
270 H A -1.2056
271 E A 0.0000
272 I A 0.0000
273 K A -1.6185
274 Y A 0.1536
275 F A 0.0000
276 L A 0.0000
277 D A -0.6383
278 H A -0.3079
279 I A 0.0000
280 E A -1.1712
281 S A -0.3755
282 V A 0.2339
283 W A 0.0302
284 E A -1.5543
285 E A -2.0511
286 T A -0.3447
287 G A 0.0000
288 V A 0.0000
289 F A 0.2168
290 S A 0.0431
291 G A 0.0000
292 R A -0.7822
293 Y A 0.7699
294 T A -0.1448
295 K A -1.7014
296 F A 0.0000
297 S A 0.0000
298 D A 0.0000
299 I A 0.0000
300 D A -0.1955
301 D A 0.0000
302 T A 0.0000
303 S A 0.0000
304 M A 0.0000
305 G A 0.0000
306 V A 0.0000
307 R A 0.0000
308 L A 0.0000
309 L A 0.0000
310 K A 0.0000
311 M A 0.2317
312 H A -0.1501
313 G A -0.0448
314 Y A -0.1244
315 D A -1.7191
316 V A -0.4442
317 D A -1.5971
318 P A 0.0000
319 N A -0.7760
320 V A 0.0000
321 L A 0.0000
322 K A -1.7026
323 H A -0.4905
324 F A 0.0000
325 K A -0.8742
326 Q A -0.9242
327 Q A -1.6306
328 D A -2.0410
329 G A -0.7365
330 K A -1.2469
331 F A 0.0000
332 A A 0.0000
333 C A 0.0000
334 Y A 0.3077
335 I A 0.4535
336 G A -0.3990
337 Q A -0.2435
338 S A -0.1597
339 V A 0.2726
340 E A -0.4520
341 S A 0.0000
342 A A 0.0000
343 S A 0.0000
344 P A 0.0000
345 M A 0.0000
346 Y A 0.0000
347 N A 0.0000
348 L A 0.0000
349 Y A 0.0000
350 R A -0.1853
351 A A 0.0000
352 A A 0.0000
353 Q A 0.0000
354 L A 0.0000
355 R A 0.0000
356 F A 0.0000
357 P A -0.2014
358 G A -0.5341
359 E A -0.6687
360 E A -1.8659
361 V A 0.0000
362 L A 0.0000
363 E A -0.8305
364 E A -0.8275
365 A A 0.0000
366 T A 0.0000
367 K A -1.2963
368 F A 0.0318
369 A A 0.0000
370 F A 0.0629
371 N A -0.8149
372 F A 0.0747
373 L A 0.0000
374 Q A -0.9070
375 E A -1.3344
376 M A -0.2186
377 L A 0.3637
378 V A 1.5807
379 K A -1.2557
380 D A -2.3226
381 R A -2.1477
382 L A 0.0000
383 Q A -0.4619
384 E A 0.0000
385 R A -0.5981
386 W A 0.1362
387 V A 0.0000
388 I A 0.2458
389 S A -0.3210
390 D A -1.8868
391 H A -0.7897
392 L A 0.2202
393 F A 0.6890
394 D A -1.2873
395 E A -0.4015
396 I A 0.0000
397 K A -0.8499
398 L A 0.1612
399 G A 0.0000
400 L A 0.0000
401 K A -1.6795
402 M A -0.2044
403 P A 0.0160
404 W A 0.1725
405 Y A 0.0000
406 A A 0.0000
407 T A 0.0000
408 L A 0.0000
409 P A -0.1343
410 R A 0.0000
411 V A 0.0000
412 E A -0.6094
413 A A 0.0000
414 A A 0.0000
415 Y A 0.1934
416 Y A 0.0000
417 L A 0.0000
418 D A -1.6123
419 H A 0.0000
420 Y A 0.0000
421 A A 0.0126
422 G A 0.0000
423 S A -0.2212
424 G A -0.4911
425 D A 0.0000
426 V A 0.0000
427 W A 0.0000
428 I A 0.0000
429 G A 0.0000
430 K A 0.0000
431 S A 0.0000
432 F A 0.0000
433 Y A 0.0507
434 R A -0.4458
435 M A 0.0000
436 P A -0.0823
437 E A 0.0000
438 I A 0.0000
439 S A 0.0000
440 N A 0.0000
441 D A -1.8068
442 T A -0.3323
443 Y A 0.0000
444 K A -0.8335
445 E A -1.8789
446 L A 0.0000
447 A A 0.0000
448 I A 0.2653
449 L A 0.2220
450 D A 0.0000
451 F A 0.0000
452 N A -0.5394
453 R A -1.0077
454 C A 0.0000
455 Q A 0.0000
456 T A -0.1255
457 Q A -0.3126
458 H A 0.0000
459 Q A -0.2049
460 L A 1.4586
461 E A 0.0000
462 W A 0.4023
463 I A 1.6798
464 Q A -0.5482
465 M A 0.0000
466 Q A -0.6377
467 E A -1.9476
468 W A 0.0000
469 Y A 0.0000
470 D A -2.1171
471 R A -2.1621
472 C A 0.0000
473 S A -0.0451
474 L A 0.0000
475 S A -0.5389
476 E A -1.8580
477 F A 0.0000
478 G A -0.4663
479 I A 0.0000
480 S A -0.3269
481 K A -1.3431
482 R A -2.0860
483 E A -0.6907
484 L A 0.0000
485 L A 0.1398
486 R A -0.2355
487 S A 0.0000
488 Y A 0.0000
489 F A 0.0000
490 L A 0.0000
491 A A 0.0000
492 A A 0.0000
493 A A 0.0000
494 T A -0.0069
495 I A 0.0000
496 F A 0.1590
497 E A -0.1769
498 P A -0.3958
499 E A -1.9342
500 R A -0.9432
501 T A -0.2551
502 Q A -0.7038
503 E A 0.0000
504 R A 0.0000
505 L A 0.1656
506 L A 0.0000
507 W A 0.0000
508 A A 0.0000
509 K A -0.2061
510 T A 0.0000
511 R A -0.2669
512 I A 0.0000
513 L A 0.0000
514 S A 0.0000
515 K A -0.7310
516 M A 0.0000
517 I A 0.0000
518 T A -0.0286
519 S A -0.0703
520 F A 0.0000
521 V A 0.7334
522 N A -0.9384
523 I A 0.6257
524 S A -0.1358
525 G A -0.5096
526 T A -0.1234
527 T A -0.0301
528 L A 0.1956
529 S A 0.1107
530 L A 1.1865
531 D A -1.4608
532 Y A -0.2791
533 N A -1.1667
534 F A -0.1498
535 N A -1.2453
536 G A -0.2091
537 L A 0.6249
538 D A -1.9450
539 E A -2.0571
540 I A 0.2177
541 I A 0.4431
542 S A -0.1310
543 A A 0.0689
544 N A 0.0000
545 E A -2.1403
546 D A -2.1534
547 Q A -0.6195
548 G A -0.4516
549 L A 0.2001
550 A A 0.0000
551 G A -0.0855
552 T A -0.0349
553 L A 0.0000
554 L A 0.0000
555 A A 0.0189
556 T A 0.0000
557 F A 0.0000
558 H A -0.4877
559 Q A -0.5411
560 L A 0.0000
561 L A 0.0000
562 D A -1.8728
563 G A -0.7513
564 F A -0.2180
565 D A -1.4693
566 I A 1.5070
567 Y A 1.5985
568 T A 0.2674
569 L A 0.0694
570 H A -1.0303
571 Q A -0.6532
572 L A 0.0000
573 K A -1.2820
574 H A -1.1305
575 V A 0.0000
576 W A 0.0000
577 S A -0.2074
578 Q A -0.5964
579 W A 0.0000
580 F A 0.6316
581 M A 1.0744
582 K A -0.2160
583 V A -0.0220
584 Q A -1.3660
585 Q A -1.5334
586 G A -1.0074
587 E A -1.9172
588 G A -0.3967
589 S A -0.2030
590 G A -0.1499
591 G A 0.0000
592 E A 0.0000
593 D A -0.2116
594 A A 0.0000
595 V A 0.0000
596 L A 0.0000
597 L A 0.0000
598 A A 0.0000
599 N A 0.0000
600 T A 0.0000
601 L A 0.0000
602 N A 0.0000
603 I A 0.0000
604 C A 0.1380
605 A A -0.0255
606 G A -0.4015
607 L A 0.1185
608 N A -0.9194
609 E A -1.9900
610 D A -0.3039
611 V A 1.8033
612 L A 1.0835
613 S A -0.1248
614 N A -0.5895
615 N A -1.3696
616 E A -0.4429
617 Y A 0.0000
618 T A -0.0542
619 A A -0.0177
620 L A 0.0000
621 S A -0.0546
622 T A -0.0409
623 L A 0.1879
624 T A 0.0000
625 N A -0.4552
626 K A -1.4383
627 I A 0.0000
628 C A 0.0000
629 N A -0.5311
630 R A -0.8501
631 L A 0.0000
632 A A -0.1306
633 Q A -0.5384
634 I A 0.0000
635 Q A -0.9197
636 D A -2.0950
637 N A -1.9014
638 K A -1.6231
639 I A 1.6793
640 L A 0.4624
641 Q A -0.9377
642 V A 0.4949
643 V A 0.6294
644 D A -1.2352
645 G A -0.2802
646 S A -0.0563
647 I A 0.0000
648 K A -1.7488
649 D A -0.8882
650 K A -2.0812
651 E A -2.1302
652 L A 0.0000
653 E A 0.0000
654 Q A -0.8685
655 D A -0.3283
656 M A 0.0000
657 Q A 0.0000
658 A A 0.0148
659 L A 0.0000
660 V A 0.0000
661 K A -0.6528
662 L A 0.1408
663 V A 0.0000
664 L A 0.0000
665 Q A -0.2622
666 E A -0.9565
667 N A -1.4830
668 G A -0.7112
669 G A -0.2318
670 A A 0.0429
671 V A 0.0000
672 D A -0.6524
673 R A -0.7443
674 N A -1.3835
675 I A 0.0000
676 R A 0.0000
677 H A -0.4933
678 T A -0.0749
679 F A 0.0000
680 L A 0.0000
681 S A -0.0309
682 V A 0.0000
683 S A 0.0000
684 K A -0.1682
685 T A 0.0000
686 F A 0.0000
687 Y A 0.0000
688 Y A 0.0000
689 D A -0.2647
690 A A -0.0510
691 Y A 0.2810
692 H A 0.0000
693 D A -1.9727
694 D A -1.6598
695 E A -2.0046
696 T A -0.3514
697 T A 0.0000
698 D A -0.1040
699 L A 1.0894
700 H A 0.0000
701 I A 0.0000
702 F A 1.3474
703 K A -0.2125
704 V A 0.0000
705 L A 0.0000
706 F A 0.2194
707 R A -1.8423
708 P A -0.5477
709 V A 0.4875
710 V A 1.8113
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Laboratory of Theory of Biopolymers 2018