Project name: 260708_R185S [mutate: RS185A]

Status: done

Started: 2026-07-08 11:28:12
Settings
Chain sequence(s) A: DTSEARWCSECHSNATCTEDEAVTTCTCQEGFTGDGLTCVDLDECAIPGAHNCSANSSCVNTPGSFSCVCPEGFRLSPGLGCTDVDECAEPGLSHCHALATCVNVVGSYLCVCPAGYRGDGWHCECSPGSCGPGLDCVPEGDALVCADPCQAHRTLDEYWRSTEYGEGYACDTDLRGWYRFVGQGGARMAETCVPVLRCNTAAPMWLNGTHPSSDEGIVSRKACAHWSGHCCLWDASVQVKACAGGYYVYNLTAPPECHLAYCTDPSSVEGTCEECSIDEDCKSNNGRWHCQCKQDFNITDISLLEHRLECGANDMKVSLGKCQLKSLGFDKVFMYLSDSRCSGFNDRDNRDWVSVVTPARDGPCGTVLTRNETHATYSNTLYLADEIIIRDLNIKINFACSYPLDMKVSLKTALQPMVSALNIRVGGTGMFTVRMALFQTPSYTQPYQGSSVTLSTEAFLYVGTMLDGGDLSRFALLMTNCYATPSSNATDPLKYFIIQDRCPHTRDSTIQVVENGESSQGRFSVQMFRFAGNYDLVYLHCEVYLCDTMNEKCKPTCSGTRF
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues RS185A
Energy difference between WT (input) and mutated protein (by FoldX) 3.58886 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]                                                (00:00:00)
[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                                                       (00:05:14)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:05:26)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:07:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:36)
Show buried residues

Minimal score value
-3.8632
Maximal score value
2.2225
Average score
-0.5918
Total score value
-333.163

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
25 D A -2.5584
26 T A -1.7603
27 S A 0.0000
28 E A -2.3049
29 A A 0.0000
30 R A -1.4091
31 W A 0.1728
32 C A 0.2207
33 S A -0.1790
34 E A -0.5826
35 C A 0.0000
36 H A -0.7548
37 S A -0.8746
38 N A -0.9608
39 A A -0.3885
40 T A -0.0726
41 C A -0.0229
42 T A -0.9374
43 E A -2.2544
44 D A -2.8748
45 E A -2.5579
46 A A -1.1843
47 V A -0.3239
48 T A 0.0000
49 T A -0.9575
50 C A 0.0000
51 T A -0.9090
52 C A -0.5742
53 Q A -0.8653
54 E A -1.4736
55 G A 0.0000
56 F A -0.9158
57 T A -0.6542
58 G A -0.9070
59 D A -1.9442
60 G A 0.0000
61 L A -0.5501
62 T A -0.4214
63 C A 0.0000
64 V A 0.5080
65 D A -1.1691
66 L A -0.5385
67 D A -1.2085
68 E A 0.0000
69 C A -0.2789
70 A A -0.1321
71 I A -0.1047
72 P A -0.2643
73 G A -0.6187
74 A A -0.4327
75 H A -0.9143
76 N A -1.3492
77 C A -0.4851
78 S A -0.3991
79 A A -0.7114
80 N A -1.1080
81 S A 0.0000
82 S A -0.0914
83 C A 0.1203
84 V A 0.6820
85 N A -0.4257
86 T A -0.4567
87 P A -1.0425
88 G A -0.7496
89 S A -0.6806
90 F A -0.2612
91 S A 0.2217
92 C A 0.2169
93 V A 0.4181
94 C A 0.0000
95 P A -0.2207
96 E A -0.5650
97 G A 0.0000
98 F A -0.4740
99 R A -0.3274
100 L A 0.3324
101 S A 0.1583
102 P A -0.0890
103 G A 0.1962
104 L A 1.2561
105 G A 0.1804
106 C A -0.0053
107 T A -0.1598
108 D A -1.3388
109 V A -0.6253
110 D A -1.4142
111 E A 0.0000
112 C A -0.3703
113 A A -0.9230
114 E A -1.8205
115 P A -1.2675
116 G A -1.0856
117 L A -0.8971
118 S A -0.5873
119 H A -1.0548
120 C A 0.2986
121 H A -0.0868
122 A A 0.1487
123 L A 0.6488
124 A A 0.4411
125 T A 0.6400
126 C A 1.0047
127 V A 1.3722
128 N A 0.6957
129 V A 1.3670
130 V A 1.6052
131 G A 0.4651
132 S A 0.6446
133 Y A 1.1422
134 L A 1.6280
135 C A 0.0000
136 V A 0.8490
137 C A -0.3878
138 P A -0.1649
139 A A -0.3409
140 G A -1.1528
141 Y A -1.5475
142 R A -2.9156
143 G A -2.5291
144 D A -2.0518
145 G A 0.0000
146 W A -0.0435
147 H A -1.4006
148 C A 0.0000
149 E A -2.3033
150 C A 0.0000
151 S A -0.9010
152 P A -0.4966
153 G A -0.4407
154 S A -0.8389
155 C A -0.2292
156 G A -0.4209
157 P A -0.4385
158 G A -0.5009
159 L A 0.2198
160 D A 0.0000
161 C A -0.2546
162 V A 0.0000
163 P A -1.6157
164 E A -2.4890
165 G A -2.2068
166 D A -2.5618
167 A A -1.7416
168 L A -1.1137
169 V A -0.4260
170 C A -0.0358
171 A A -0.3492
172 D A -0.6177
173 P A 0.0000
174 C A -1.0280
175 Q A -1.5342
176 A A -1.3874
177 H A -1.6510
178 R A -2.4078
179 T A -1.4720
180 L A -1.4794
181 D A -2.2489
182 E A -1.6140
183 Y A 0.0725
184 W A -0.1382
185 S A -0.5298 mutated: RS185A
186 S A -0.6320
187 T A -0.6616
188 E A -2.2214
189 Y A -0.9123
190 G A -1.3599
191 E A -1.7754
192 G A -0.3804
193 Y A 0.9410
194 A A 0.5074
195 C A -0.1450
196 D A -1.1221
197 T A -1.4814
198 D A -2.2526
199 L A -1.7709
200 R A -2.6740
201 G A -1.8595
202 W A 0.0000
203 Y A 0.0000
204 R A -1.0214
205 F A 0.0000
206 V A -0.5435
207 G A -1.1810
208 Q A -1.5665
209 G A 0.0000
210 G A 0.0000
211 A A -0.3111
212 R A -0.7102
213 M A 0.0000
214 A A 0.0000
215 E A -1.4319
216 T A -0.6211
217 C A 0.0737
218 V A 0.0000
219 P A 0.2424
220 V A 1.3405
221 L A 1.3275
222 R A -0.1431
223 C A 0.0000
224 N A 0.0000
225 T A 0.0000
226 A A 0.7211
227 A A 0.0000
228 P A 0.0000
229 M A 0.0000
230 W A 0.0000
231 L A 0.0000
232 N A -1.9385
233 G A -1.3748
234 T A -0.8759
235 H A -0.7058
236 P A -0.7337
237 S A -1.1564
238 S A -1.6357
239 D A -2.4738
240 E A -1.9266
241 G A -0.9000
242 I A 0.0171
243 V A 0.0707
244 S A -0.7707
245 R A -1.7745
246 K A -2.6626
247 A A 0.0000
248 C A 0.0000
249 A A 0.0000
250 H A 0.6125
251 W A 0.5588
252 S A -0.2614
253 G A -0.6343
254 H A -0.5303
255 C A 0.4306
256 C A 0.5818
257 L A 1.2157
258 W A 0.3118
259 D A -1.5939
260 A A -1.4601
261 S A -1.6512
262 V A 0.0000
263 Q A -0.7585
264 V A 0.0000
265 K A 0.0000
266 A A 0.0000
267 C A 0.0000
268 A A -0.8696
269 G A -0.8143
270 G A -0.8352
271 Y A -0.2891
272 Y A -0.2846
273 V A 0.0000
274 Y A 0.0000
275 N A -0.9119
276 L A 0.0000
277 T A -1.3223
278 A A -1.3334
279 P A -1.1040
280 P A -1.1357
281 E A -1.8313
282 C A -0.6260
283 H A -0.2794
284 L A 0.0000
285 A A 0.0000
286 Y A 0.0000
287 C A 0.0000
288 T A 0.0000
289 D A -1.1806
290 P A -0.7655
291 S A -0.3040
292 S A -0.6402
293 V A 0.7431
294 E A -1.7026
295 G A -1.4690
296 T A -1.5242
297 C A -1.7624
298 E A -2.8143
299 E A -2.7387
300 C A -1.8846
301 S A -1.4149
302 I A -0.1005
303 D A -1.8716
304 E A -2.1865
305 D A -2.7881
306 C A -1.7877
307 K A -1.9004
308 S A -1.8530
309 N A -2.7558
310 N A -2.7167
311 G A -2.2293
312 R A -2.8291
313 W A -1.5349
314 H A -1.2926
315 C A -1.8916
316 Q A -2.5527
317 C A -2.8212
318 K A -3.8632
319 Q A -3.1347
320 D A -2.6588
321 F A -1.6458
322 N A -1.9229
323 I A 0.2615
324 T A 0.4278
325 D A 0.0788
326 I A 1.7777
327 S A 0.0000
328 L A 1.8499
329 L A 1.8165
330 E A 0.0094
331 H A -0.7760
332 R A -1.3321
333 L A -0.4682
334 E A -1.0271
335 C A -0.3251
336 G A -0.6857
337 A A -0.6351
338 N A -1.8311
339 D A -1.6392
340 M A 0.0000
341 K A -0.8206
342 V A 0.0000
343 S A 0.0000
344 L A 0.0000
345 G A 0.0000
346 K A -1.4445
347 C A 0.0000
348 Q A 0.0000
349 L A 0.0000
350 K A -2.1672
351 S A -0.9269
352 L A -0.5105
353 G A -1.3457
354 F A -1.8672
355 D A -2.8186
356 K A -3.3058
357 V A -1.3703
358 F A -0.1432
359 M A 0.0000
360 Y A 0.2140
361 L A 0.0000
362 S A -0.4927
363 D A -1.0640
364 S A -1.1940
365 R A -2.0123
366 C A -0.6873
367 S A -0.0229
368 G A 0.8366
369 F A 1.3339
370 N A -1.2514
371 D A -2.4194
372 R A -3.5349
373 D A -3.7163
374 N A -3.0457
375 R A -3.6039
376 D A 0.0000
377 W A -1.4314
378 V A 0.0000
379 S A 0.0000
380 V A 0.0000
381 V A 0.4276
382 T A 0.0000
383 P A -1.5586
384 A A 0.0000
385 R A -2.7324
386 D A -2.2227
387 G A -1.5191
388 P A -1.3948
389 C A 0.0000
390 G A -0.9664
391 T A 0.0000
392 V A 0.5147
393 L A -0.0536
394 T A -0.7548
395 R A -2.6218
396 N A -3.1294
397 E A -2.7976
398 T A -1.8100
399 H A -1.5550
400 A A 0.0000
401 T A -0.2625
402 Y A -0.0288
403 S A 0.2877
404 N A 0.0000
405 T A -0.7392
406 L A 0.0000
407 Y A 0.0572
408 L A 0.3570
409 A A -0.1923
410 D A -1.9706
411 E A -0.9525
412 I A 1.9923
413 I A 2.0330
414 I A 0.8716
415 R A -1.5695
416 D A -1.5291
417 L A 0.1213
418 N A -0.1722
419 I A 0.2268
420 K A -1.1279
421 I A -0.7446
422 N A -1.3494
423 F A 0.0000
424 A A -0.0361
425 C A 0.0000
426 S A 0.0981
427 Y A 0.3377
428 P A 0.0959
429 L A 0.2870
430 D A -0.8846
431 M A 0.0749
432 K A -0.7383
433 V A 1.0464
434 S A 0.5386
435 L A 0.9990
436 K A -0.6472
437 T A -0.0960
438 A A 0.3376
439 L A 0.8388
440 Q A -0.1281
441 P A 0.5095
442 M A 1.6370
443 V A 2.1796
444 S A 1.1269
445 A A 1.0169
446 L A 1.5662
447 N A 0.2101
448 I A 1.2751
449 R A -0.4017
450 V A 0.8917
451 G A -0.3087
452 G A -0.4645
453 T A -0.4106
454 G A 0.2586
455 M A 1.8660
456 F A 2.2225
457 T A 0.6813
458 V A 0.4320
459 R A -1.4022
460 M A -0.3123
461 A A -0.2553
462 L A 0.2427
463 F A 0.0000
464 Q A -0.7262
465 T A -0.5487
466 P A -0.2448
467 S A -0.5504
468 Y A -0.5341
469 T A -0.8415
470 Q A -1.4042
471 P A -0.6897
472 Y A -0.3292
473 Q A -1.1771
474 G A -0.8197
475 S A -0.5146
476 S A 0.0962
477 V A 0.9677
478 T A 0.7716
479 L A 0.9077
480 S A -0.2864
481 T A -0.7292
482 E A -1.3931
483 A A -0.0896
484 F A 0.8565
485 L A 0.7327
486 Y A 0.4263
487 V A 0.0000
488 G A 0.0000
489 T A 0.0000
490 M A -0.9019
491 L A -0.9716
492 D A -1.9844
493 G A -1.2128
494 G A -0.7900
495 D A -1.7958
496 L A 0.0036
497 S A -0.3659
498 R A -0.3574
499 F A 0.4753
500 A A 0.0000
501 L A 0.0000
502 L A 0.0000
503 M A 0.0000
504 T A -1.0486
505 N A -1.3795
506 C A 0.0000
507 Y A 0.0000
508 A A 0.0000
509 T A 0.0000
510 P A 0.0000
511 S A -0.1092
512 S A -0.5140
513 N A -1.4396
514 A A -0.7410
515 T A -0.6768
516 D A -0.7329
517 P A -0.2279
518 L A 0.2582
519 K A -0.0231
520 Y A 0.6229
521 F A 0.3325
522 I A 0.0000
523 I A 0.0000
524 Q A -1.9745
525 D A -2.7350
526 R A -2.3941
527 C A -1.3958
528 P A -1.0176
529 H A -1.6206
530 T A -1.9486
531 R A -2.6154
532 D A -2.2123
533 S A -1.3577
534 T A -0.8184
535 I A 0.0000
536 Q A -0.9560
537 V A 0.2693
538 V A 0.7916
539 E A -1.1508
540 N A -1.3961
541 G A -1.9277
542 E A -2.5506
543 S A -1.6572
544 S A -1.3174
545 Q A -1.3502
546 G A 0.0000
547 R A -0.3106
548 F A 0.0000
549 S A 0.2986
550 V A 0.2271
551 Q A -0.0430
552 M A 0.0782
553 F A -0.3991
554 R A -1.4969
555 F A 0.0000
556 A A -0.9286
557 G A -1.3914
558 N A -1.5127
559 Y A -0.8642
560 D A -1.4860
561 L A 0.4857
562 V A 0.8300
563 Y A 0.9811
564 L A 0.6890
565 H A -0.2007
566 C A -0.2500
567 E A -0.8420
568 V A 0.4260
569 Y A 1.0079
570 L A 0.9759
571 C A 0.0000
572 D A -0.5929
573 T A -1.3470
574 M A -0.3684
575 N A -1.9746
576 E A -2.7275
577 K A -3.0728
578 C A 0.0000
579 K A -2.5563
580 P A -1.6254
581 T A -0.6921
582 C A -0.4397
583 S A -0.0017
584 G A -0.1806
585 T A -0.9578
586 R A -1.2246
587 F A 0.9146
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Laboratory of Theory of Biopolymers 2018