Project name: 582HY-1 [mutate: SF96A, SP13A]

Status: done

Started: 2026-04-25 09:03:19
Settings
Chain sequence(s) A: MEYFDYVIVGGGSAGCVLAQRLSAVPSLRVALIEAGADTPPGRVPPEILDSYPLPVFCGDTYIWPELTARATRDSAPRVYEQGRVMGGGSSINVQSANRGLPRDYDAWAANGASGWGWEDVLPYFRKLERDVDFPDGELHGKEGPVPIRRIMPADWPPFCNAFATGLRKNGVAPLHDQNAEFGDGFFPAAFSNLDDRRVSTAIAYLDESTRKRTNLHIHADLRVERIVMEGRVARGVVALARNGERVRFNANEVVLCAGALQSPAMLMHAGIGPKEELNALGIDCVIDLPGVGRNLQDHPSLTFCHFLAPQLRMPLARRRASMMAARLSSGIAGGEASDLYLSSATRAAWHELGNRLGLFFLWCNRPHSRGRVQLVSADPAAPPRVDLNLLDDPRDIARLACGVRMLAKIAAASGLGENARDFFPAAFSARVKALSRVGAGNALLTSLLGRLLDGPAPLRRMLIERFFTRGQRLGDLLADQAALEDFIRANVFGVWHASGTCRMGDASDPAAVTDTAGSVRGAQGLRVVDASLMPRLPSANTNIPTIMMAEKIADAILARRLPGHAGIACRADHRHAFLKVS
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues SF96A,SP13A
Energy difference between WT (input) and mutated protein (by FoldX) -5.58744 kcal/mol
Downloads Download all the data
Simulation log
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:09)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:09)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:09)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:09)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:09)
[INFO]       FoldX:    Building mutant model                                                       (00:10:52)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:11:03)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:15:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:15:42)
Show buried residues

Minimal score value
-3.4834
Maximal score value
2.068
Average score
-0.5845
Total score value
-340.2029

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 0.6864
2 E A -0.1968
3 Y A 0.3601
4 F A 0.0000
5 D A -0.9384
6 Y A 0.0000
7 V A 0.0000
8 I A 0.0000
9 V A 0.0000
10 G A -0.2686
11 G A 0.0000
12 G A 0.0000
13 P A -0.1206 mutated: SP13A
14 A A 0.0000
15 G A 0.0000
16 C A 0.0000
17 V A 0.0000
18 L A 0.0000
19 A A 0.0000
20 Q A -0.3743
21 R A -0.3019
22 L A 0.0000
23 S A 0.0000
24 A A 0.0514
25 V A 0.2216
26 P A -0.3454
27 S A -0.4623
28 L A 0.0000
29 R A -1.3256
30 V A 0.0000
31 A A 0.0000
32 L A 0.0000
33 I A 0.0000
34 E A 0.0000
35 A A -1.0008
36 G A 0.0000
37 A A -0.5585
38 D A -0.9193
39 T A 0.0000
40 P A -1.2537
41 P A -1.4361
42 G A -1.5228
43 R A -2.1298
44 V A -1.0142
45 P A -0.8469
46 P A -0.8739
47 E A -0.8214
48 I A 0.0000
49 L A -0.4933
50 D A -1.0755
51 S A 0.0000
52 Y A 0.0000
53 P A 0.1396
54 L A 0.3177
55 P A 0.0075
56 V A 0.0000
57 F A -0.0215
58 C A -0.3892
59 G A -0.8882
60 D A -1.9236
61 T A -0.8899
62 Y A -0.4941
63 I A 0.0000
64 W A -0.8682
65 P A -1.5422
66 E A -2.0730
67 L A 0.0000
68 T A -1.3115
69 A A 0.0000
70 R A -1.9333
71 A A -1.4196
72 T A 0.0000
73 R A -3.2050
74 D A -2.9746
75 S A -2.1182
76 A A -1.4038
77 P A -1.7704
78 R A -1.8709
79 V A -0.7026
80 Y A 0.0000
81 E A 0.0000
82 Q A -0.1494
83 G A -0.5194
84 R A -0.8283
85 V A 0.0000
86 M A 0.0000
87 G A 0.0000
88 G A 0.0000
89 G A -0.1951
90 S A 0.0000
91 S A 0.0000
92 I A 0.0000
93 N A 0.2312
94 V A 0.9191
95 Q A 0.0000
96 F A 0.0000 mutated: SF96A
97 A A 0.0000
98 N A 0.0000
99 R A 0.0000
100 G A 0.0000
101 L A 0.0000
102 P A -0.7485
103 R A -0.8673
104 D A 0.0000
105 Y A 0.0000
106 D A -1.7769
107 A A -0.9537
108 W A 0.0000
109 A A -1.0365
110 A A -0.8059
111 N A -1.2091
112 G A -1.3040
113 A A 0.0000
114 S A -1.0850
115 G A -0.9853
116 W A 0.0000
117 G A 0.0000
118 W A 0.0000
119 E A -2.4191
120 D A -2.0091
121 V A 0.0000
122 L A -0.9553
123 P A -1.0475
124 Y A -0.8551
125 F A 0.0000
126 R A -2.0820
127 K A -1.7303
128 L A 0.0000
129 E A 0.0000
130 R A -2.6536
131 D A 0.0000
132 V A -0.6914
133 D A -0.8409
134 F A -1.1611
135 P A -2.0371
136 D A -2.5033
137 G A -1.9497
138 E A -2.2735
139 L A -1.1389
140 H A 0.0000
141 G A 0.0000
142 K A -3.4605
143 E A -3.1754
144 G A -2.1294
145 P A -1.0652
146 V A 0.0000
147 P A 0.0000
148 I A 0.0000
149 R A -0.6015
150 R A 0.0000
151 I A -0.3389
152 M A -0.5498
153 P A -0.7868
154 A A -0.8687
155 D A -1.7871
156 W A 0.0000
157 P A 0.0000
158 P A -0.8964
159 F A 0.0000
160 C A 0.0000
161 N A -1.0003
162 A A -0.6756
163 F A 0.0000
164 A A -0.8891
165 T A -1.2358
166 G A 0.0000
167 L A 0.0000
168 R A -2.4612
169 K A -2.8812
170 N A -2.1722
171 G A -1.6286
172 V A -1.1822
173 A A -0.8913
174 P A -0.7082
175 L A -0.5710
176 H A -0.9809
177 D A 0.0000
178 Q A 0.0000
179 N A 0.0000
180 A A -0.5089
181 E A -0.7529
182 F A -0.2593
183 G A -0.7018
184 D A -0.9855
185 G A 0.0000
186 F A 0.0000
187 F A 0.0000
188 P A 0.0000
189 A A 0.0000
190 A A 0.0000
191 F A 0.0000
192 S A 0.0000
193 N A 0.0000
194 L A -0.9227
195 D A -2.3446
196 D A -2.4165
197 R A -1.9003
198 R A 0.0000
199 V A 0.0000
200 S A 0.0000
201 T A 0.0000
202 A A 0.0000
203 I A -0.0463
204 A A -0.0079
205 Y A 0.0000
206 L A 0.0000
207 D A -1.7430
208 E A -2.8141
209 S A -2.0199
210 T A 0.0000
211 R A -2.1657
212 K A -2.7388
213 R A -1.7046
214 T A -1.0694
215 N A -0.9961
216 L A 0.0000
217 H A -0.6765
218 I A 0.0352
219 H A -0.4265
220 A A -0.8294
221 D A -1.6299
222 L A 0.0000
223 R A -1.6324
224 V A -0.9437
225 E A -1.3160
226 R A -1.5404
227 I A 0.0000
228 V A -0.7673
229 M A -1.3186
230 E A -2.0232
231 G A -1.7957
232 R A -2.4139
233 V A -1.8119
234 A A 0.0000
235 R A -1.8067
236 G A 0.0000
237 V A 0.0000
238 V A -0.9260
239 A A 0.0000
240 L A -2.3173
241 A A -2.7290
242 R A -3.4234
243 N A -3.2042
244 G A -2.8633
245 E A -3.4834
246 R A -3.1976
247 V A -1.4609
248 R A -1.0989
249 F A 0.0000
250 N A 0.0000
251 A A 0.0000
252 N A -1.7734
253 E A -1.3279
254 V A 0.0000
255 V A 0.0000
256 L A 0.0000
257 C A 0.0000
258 A A -0.1560
259 G A -0.2207
260 A A 0.0000
261 L A 0.0000
262 Q A -0.2577
263 S A 0.0000
264 P A 0.0000
265 A A 0.0000
266 M A -0.3001
267 L A 0.0000
268 M A 0.0000
269 H A -0.7746
270 A A 0.0000
271 G A 0.0000
272 I A 0.0000
273 G A 0.0000
274 P A 0.0000
275 K A -2.9137
276 E A -3.0887
277 E A -1.7562
278 L A 0.0000
279 N A -2.6694
280 A A -1.2613
281 L A -0.5449
282 G A -1.2609
283 I A -1.4315
284 D A -1.9311
285 C A -1.4592
286 V A -0.5219
287 I A -0.7316
288 D A -1.3140
289 L A 0.0000
290 P A -1.0461
291 G A 0.0000
292 V A 0.0000
293 G A 0.0000
294 R A -1.1440
295 N A -1.0241
296 L A 0.0000
297 Q A 0.0000
298 D A 0.0000
299 H A 0.0000
300 P A 0.0000
301 S A 0.0000
302 L A 0.0000
303 T A 0.0000
304 F A 0.0000
305 C A 0.0000
306 H A 0.0000
307 F A 0.0000
308 L A 0.0000
309 A A -0.7535
310 P A -1.0718
311 Q A -1.4341
312 L A 0.0000
313 R A -0.7672
314 M A 0.0000
315 P A -0.4489
316 L A -0.1286
317 A A -0.3805
318 R A -1.1846
319 R A -1.6391
320 R A 0.0000
321 A A -0.2372
322 S A 0.0148
323 M A 0.0000
324 M A 0.0000
325 A A 0.0000
326 A A 0.0000
327 R A 0.0000
328 L A 0.0000
329 S A -0.5190
330 S A 0.0000
331 G A -0.5225
332 I A -0.3253
333 A A -0.4160
334 G A -0.8221
335 G A -0.9413
336 E A -0.9760
337 A A -0.6931
338 S A 0.0000
339 D A 0.0000
340 L A 0.0000
341 Y A 0.0000
342 L A 0.0000
343 S A 0.0000
344 S A 0.0000
345 A A 0.0000
346 T A 0.0000
347 R A 0.0000
348 A A 0.0025
349 A A 0.0000
350 W A 0.1655
351 H A 0.0000
352 E A -0.0717
353 L A 0.0000
354 G A 0.0000
355 N A -0.2599
356 R A 0.0000
357 L A 0.0000
358 G A 0.0000
359 L A 0.0000
360 F A 0.0000
361 F A 0.3731
362 L A 0.0000
363 W A 0.0000
364 C A 0.0000
365 N A 0.0000
366 R A 0.0000
367 P A 0.0000
368 H A -0.9850
369 S A 0.0000
370 R A -1.2828
371 G A 0.0000
372 R A -1.3385
373 V A 0.0000
374 Q A -0.6232
375 L A 0.1121
376 V A 0.9112
377 S A 0.0649
378 A A -0.3964
379 D A -1.5062
380 P A -1.3062
381 A A -0.8596
382 A A -0.6843
383 P A -0.8780
384 P A -0.8914
385 R A -1.5564
386 V A 0.0000
387 D A 0.0000
388 L A 0.0000
389 N A -1.5994
390 L A 0.0000
391 L A 0.0000
392 D A -2.0506
393 D A -1.4278
394 P A -1.2122
395 R A -1.4804
396 D A 0.0000
397 I A 0.0000
398 A A -0.5358
399 R A 0.0000
400 L A 0.0000
401 A A 0.0000
402 C A 0.0142
403 G A 0.0000
404 V A 0.0000
405 R A -0.8660
406 M A -0.7096
407 L A 0.0000
408 A A -0.9601
409 K A -2.0535
410 I A 0.0000
411 A A 0.0000
412 A A -1.2226
413 A A -1.4477
414 S A 0.0000
415 G A -1.0792
416 L A 0.0000
417 G A -1.5822
418 E A -2.3394
419 N A -1.5819
420 A A -1.1267
421 R A -1.4251
422 D A 0.0000
423 F A 0.0000
424 F A 0.0000
425 P A 0.0000
426 A A 0.1824
427 A A 0.1403
428 F A 0.3697
429 S A -0.0278
430 A A -0.4253
431 R A -0.6905
432 V A -0.1921
433 K A -1.1370
434 A A -0.8400
435 L A -0.3978
436 S A 0.0000
437 R A -1.0783
438 V A 0.7879
439 G A 0.2423
440 A A 0.3423
441 G A 0.2179
442 N A 0.5083
443 A A 1.0484
444 L A 2.0680
445 L A 1.9291
446 T A 0.0000
447 S A 0.9820
448 L A 1.7671
449 L A 0.8381
450 G A 0.0000
451 R A -1.4141
452 L A -0.1407
453 L A 0.0000
454 D A -1.5451
455 G A -0.9376
456 P A -0.4433
457 A A -0.4468
458 P A -0.1492
459 L A 0.1737
460 R A -0.5573
461 R A -0.5257
462 M A -0.2546
463 L A -0.2579
464 I A 0.0000
465 E A -1.8656
466 R A -2.1967
467 F A -0.4599
468 F A -0.4625
469 T A 0.0000
470 R A -2.7720
471 G A -2.3059
472 Q A -2.5504
473 R A -2.6178
474 L A 0.0000
475 G A -1.9689
476 D A -2.7370
477 L A 0.0000
478 L A -1.2453
479 A A -1.3695
480 D A -2.0765
481 Q A -1.7532
482 A A -1.2818
483 A A -1.7860
484 L A 0.0000
485 E A -2.0272
486 D A -2.5566
487 F A 0.0000
488 I A 0.0000
489 R A -2.5357
490 A A -1.4706
491 N A -0.8513
492 V A 0.0000
493 F A 0.0684
494 G A 0.0000
495 V A 0.0000
496 W A 0.1758
497 H A 0.0000
498 A A 0.0000
499 S A 0.0000
500 G A 0.0000
501 T A 0.0000
502 C A 0.0000
503 R A -0.6132
504 M A 0.0000
505 G A 0.0000
506 D A -2.1936
507 A A -1.2241
508 S A -0.9450
509 D A -1.1622
510 P A -0.7043
511 A A -0.6107
512 A A 0.0000
513 V A 0.0000
514 T A 0.0000
515 D A -1.3706
516 T A -0.8910
517 A A 0.0000
518 G A 0.0000
519 S A -0.6777
520 V A 0.0000
521 R A -1.0332
522 G A -0.9251
523 A A 0.0000
524 Q A -2.1065
525 G A -1.4859
526 L A 0.0000
527 R A 0.0000
528 V A 0.0000
529 V A 0.0000
530 D A 0.0000
531 A A -0.0801
532 S A 0.0000
533 L A 0.0000
534 M A 0.0000
535 P A 0.0000
536 R A -1.1398
537 L A 0.0000
538 P A 0.0000
539 S A 0.0000
540 A A 0.0000
541 N A 0.0000
542 T A 0.0000
543 N A -0.1359
544 I A 0.0000
545 P A 0.0000
546 T A 0.0000
547 I A 0.0000
548 M A 0.0000
549 M A 0.0000
550 A A 0.0000
551 E A 0.0000
552 K A -0.5533
553 I A 0.0000
554 A A 0.0000
555 D A -0.8356
556 A A -0.8279
557 I A 0.0000
558 L A -0.5868
559 A A -1.1122
560 R A -2.2363
561 R A -1.4893
562 L A -0.2420
563 P A -0.6684
564 G A -0.6311
565 H A -0.5955
566 A A -0.3596
567 G A 0.2140
568 I A 1.0272
569 A A 0.0701
570 C A -0.7307
571 R A -2.1508
572 A A -2.0661
573 D A -3.1974
574 H A -3.1726
575 R A -2.9920
576 H A -1.9111
577 A A -0.4964
578 F A 1.7059
579 L A 1.6577
580 K A 0.2509
581 V A 1.5312
582 S A 0.4493
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Laboratory of Theory of Biopolymers 2018