Project name: HEM1 [mutate: IT77A, VT4A, FY108A, IT168A, FY377A, VT467A]

Status: done

Started: 2026-02-14 21:37:27
Settings
Chain sequence(s) A: MEFVARQSMNACPFVRSTSTHHLKKLAANSSLAATASHCPVVGPALQQQRYYSQPSKPAQAQTSDIAAGMKKDVTPIPMDSNETAFDYNGMYESDLANKRKDNSYRYFNNINRLAKEFPKAHRQAEDDKVTVWCSNDYLGMGRHPEIIKTMKATMDKYGSGAGGTRNIAGHNHSAINLESELACLNKKEAALVFSSCFIANDAIISLLGQKIKNLVIFSDQSNHASMILGVRNSKAKKHIFKHNNLKDLESQLAQYPKSTPKLIAFESVYSMCGSVAPIEKICDLAQKYGALTFLDEVHAVGMYGPHGQGVAEHLDFDLHLQSGIASPSVVDKHTILDRVDMITGTCGKSFGTVGGYVAGSANLIDWLRSYAPGFIFTTTLPPAIMAGTATSVRIVRADIEARIKQQLNTRYVKDSFENLGIPVIPNPSHIVPVLVGNAADAKKASDMLMNKHRIYVQAINYPTVPVGEERLRITPTPGHGKEICDQLISAVDDVFTELNLPRINKWQSQGGHCGVGDASYVPEPNLWTQSQLSLKNQDLHSNVHNPVIEQIETSSGVRL
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues FY377A,IT77A,VT467A,FY108A,VT4A,IT168A
Energy difference between WT (input) and mutated protein (by FoldX) -0.400606 kcal/mol
Downloads Download all the data
Simulation log
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:05:26)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:05:47)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:10:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:10:30)
Show buried residues

Minimal score value
-4.3935
Maximal score value
1.4251
Average score
-0.7999
Total score value
-447.9671

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 0.5142
2 E A -1.0571
3 F A 0.4242
4 T A -0.3415 mutated: VT4A
5 A A -1.1344
6 R A -2.4914
7 Q A -2.1882
8 S A -1.6158
9 M A -1.9052
10 N A -2.2352
11 A A -1.0076
12 C A -0.3933
13 P A -0.6518
14 F A -0.0966
15 V A -0.8419
16 R A -2.1609
17 S A -0.9523
18 T A -0.8345
19 S A -1.2390
20 T A -1.5770
21 H A -2.2128
22 H A -2.0495
23 L A -1.6539
24 K A -2.8389
25 K A -2.7187
26 L A -1.4860
27 A A -1.3038
28 A A -1.4202
29 N A -1.7673
30 S A -0.8085
31 S A -0.4394
32 L A -0.1617
33 A A 0.2937
34 A A -0.0746
35 T A -0.0822
36 A A 0.2717
37 S A -0.2073
38 H A -0.6949
39 C A 0.0000
40 P A 0.1838
41 V A 1.3076
42 V A 1.0319
43 G A 0.0000
44 P A -0.3122
45 A A -0.0186
46 L A 0.1202
47 Q A -1.7452
48 Q A -2.3375
49 Q A -2.1848
50 R A -1.9564
51 Y A 0.3816
52 Y A 0.9064
53 S A -0.1111
54 Q A -1.2089
55 P A -1.2793
56 S A -1.5601
57 K A -2.2534
58 P A -1.4425
59 A A -1.3411
60 Q A -1.7461
61 A A -1.1930
62 Q A -1.7887
63 T A -1.0740
64 S A -0.8114
65 D A -1.1123
66 I A 1.1707
67 A A 0.1178
68 A A -0.0717
69 G A -0.3826
70 M A -0.4741
71 K A -2.4151
72 K A -2.5507
73 D A -2.1926
74 V A -0.0666
75 T A -0.1929
76 P A 0.0444
77 T A 0.0014 mutated: IT77A
78 P A -0.4724
79 M A -0.0444
80 D A -2.0161
81 S A -2.0969
82 N A -2.6739
83 E A -2.5343
84 T A -1.0444
85 A A 0.0547
86 F A 1.1186
87 D A -0.4065
88 Y A 0.5321
89 N A -1.1915
90 G A -1.0285
91 M A -0.2294
92 Y A -0.5746
93 E A -2.0441
94 S A -2.0000
95 D A -2.7952
96 L A -1.8082
97 A A -2.7821
98 N A -3.9333
99 K A -4.1309
100 R A -4.2722
101 K A -4.3935
102 D A -4.0669
103 N A -3.6350
104 S A -2.1358
105 Y A -1.7867
106 R A -1.2359
107 Y A 0.8784
108 Y A 0.9965 mutated: FY108A
109 N A -0.7908
110 N A -1.2470
111 I A -1.0907
112 N A -1.7981
113 R A -1.8403
114 L A -1.7226
115 A A -1.5515
116 K A -2.4284
117 E A -2.1149
118 F A -1.2571
119 P A 0.0000
120 K A -1.6922
121 A A 0.0000
122 H A -2.7500
123 R A -2.6178
124 Q A -2.5838
125 A A -2.4990
126 E A -3.4247
127 D A -3.3053
128 D A -2.7730
129 K A -2.6832
130 V A 0.0000
131 T A 0.0000
132 V A 0.0000
133 W A 0.0000
134 C A -0.2204
135 S A -0.4438
136 N A -0.6071
137 D A 0.0000
138 Y A 0.0000
139 L A 0.0000
140 G A 0.0000
141 M A 0.0000
142 G A -0.4716
143 R A -1.4468
144 H A -1.4098
145 P A -1.7791
146 E A -2.6026
147 I A 0.0000
148 I A -1.3729
149 K A -2.5989
150 T A -1.4811
151 M A -1.4995
152 K A -2.6186
153 A A -1.8519
154 T A 0.0000
155 M A -1.4582
156 D A -2.5907
157 K A -2.2159
158 Y A -0.5603
159 G A -0.9873
160 S A -0.6473
161 G A -0.5509
162 A A -0.4997
163 G A -0.7501
164 G A -0.5127
165 T A -0.2762
166 R A 0.0000
167 N A -1.1933
168 T A -0.6586 mutated: IT168A
169 A A -0.5636
170 G A 0.0000
171 H A -0.9882
172 N A -0.9583
173 H A -1.4681
174 S A -0.7675
175 A A 0.0000
176 I A -1.3433
177 N A -1.4883
178 L A 0.0000
179 E A 0.0000
180 S A 0.0000
181 E A 0.0000
182 L A 0.0000
183 A A 0.0000
184 C A -0.3766
185 L A 0.0000
186 N A 0.0000
187 K A -0.8493
188 K A -1.5316
189 E A -2.0835
190 A A 0.0000
191 A A 0.0000
192 L A 0.0000
193 V A 0.0000
194 F A 0.0000
195 S A 0.4071
196 S A 0.7228
197 C A 0.0000
198 F A 1.4251
199 I A 0.9794
200 A A 0.0000
201 N A 0.0000
202 D A 0.1990
203 A A 0.0000
204 I A 0.0000
205 I A 0.0000
206 S A -1.1907
207 L A 0.0000
208 L A 0.0000
209 G A -2.3777
210 Q A -2.3629
211 K A -1.5947
212 I A -1.3628
213 K A -2.5357
214 N A -2.5501
215 L A 0.0000
216 V A 0.0000
217 I A 0.0000
218 F A 0.0000
219 S A 0.0000
220 D A 0.0000
221 Q A -1.7891
222 S A -1.0256
223 N A 0.0000
224 H A -0.3510
225 A A 0.3334
226 S A 0.0000
227 M A 0.0000
228 I A 0.3061
229 L A 0.1312
230 G A 0.0000
231 V A 0.0000
232 R A -2.5574
233 N A -1.8115
234 S A 0.0000
235 K A -3.2260
236 A A -3.1957
237 K A -3.2328
238 K A -2.5856
239 H A -1.2052
240 I A -0.5366
241 F A 0.0000
242 K A -2.6054
243 H A -1.8361
244 N A -1.5526
245 N A -2.0324
246 L A -1.6021
247 K A -2.2579
248 D A -1.6993
249 L A 0.0000
250 E A -1.3536
251 S A -1.0650
252 Q A -0.8281
253 L A 0.0000
254 A A -1.1054
255 Q A -1.4222
256 Y A -1.0185
257 P A -1.3243
258 K A -2.5009
259 S A -1.1523
260 T A -1.1923
261 P A -0.8830
262 K A 0.0000
263 L A 0.0000
264 I A 0.0000
265 A A 0.0000
266 F A 0.0000
267 E A 0.0000
268 S A 0.0000
269 V A 0.0000
270 Y A 0.0000
271 S A -0.0458
272 M A 0.1457
273 C A 0.1828
274 G A 0.0000
275 S A -0.2565
276 V A -0.1340
277 A A 0.0000
278 P A -0.7887
279 I A 0.0000
280 E A -2.0719
281 K A -2.1056
282 I A 0.0000
283 C A 0.0000
284 D A -2.3774
285 L A 0.0000
286 A A 0.0000
287 Q A -2.5695
288 K A -2.7673
289 Y A -2.0354
290 G A -1.7681
291 A A -0.9409
292 L A -0.0593
293 T A 0.0000
294 F A 0.0000
295 L A 0.0000
296 D A 0.0000
297 E A 0.0000
298 V A 0.1895
299 H A -0.1240
300 A A 0.0000
301 V A 0.0000
302 G A 0.0000
303 M A 0.0000
304 Y A 0.0000
305 G A 0.0000
306 P A 0.0000
307 H A 0.0000
308 G A 0.0000
309 Q A 0.0000
310 G A 0.0000
311 V A 0.0000
312 A A 0.0000
313 E A 0.0000
314 H A 0.0000
315 L A 0.2462
316 D A -0.2685
317 F A 0.0000
318 D A -1.8257
319 L A -0.7170
320 H A 0.0000
321 L A -1.0988
322 Q A -1.6468
323 S A -0.7979
324 G A 0.0000
325 I A 0.0549
326 A A -0.1267
327 S A -0.4654
328 P A -0.3277
329 S A 0.0080
330 V A 0.3983
331 V A 0.6217
332 D A -1.7670
333 K A -2.4827
334 H A -2.1809
335 T A 0.0000
336 I A 0.0000
337 L A 0.0000
338 D A -1.9677
339 R A -1.9232
340 V A 0.0000
341 D A -1.0508
342 M A 0.0000
343 I A 0.0000
344 T A 0.0000
345 G A 0.0000
346 T A 0.0000
347 C A 0.0000
348 G A -0.0199
349 K A -0.3974
350 S A 0.0000
351 F A 0.0000
352 G A -0.3005
353 T A 0.2575
354 V A 0.8990
355 G A 0.0000
356 G A 0.0000
357 Y A 0.0000
358 V A 0.0000
359 A A 0.0000
360 G A 0.0000
361 S A -1.3302
362 A A -1.3428
363 N A -1.3930
364 L A -0.8673
365 I A 0.0000
366 D A -0.6409
367 W A -0.0785
368 L A 0.0000
369 R A -0.2007
370 S A 0.3108
371 Y A 0.9167
372 A A 0.0000
373 P A 0.4156
374 G A 0.3234
375 F A 0.0000
376 I A 0.5941
377 Y A 1.1036 mutated: FY377A
378 T A 0.4290
379 T A -0.1252
380 T A -0.2396
381 L A 0.0755
382 P A 0.0326
383 P A 0.0000
384 A A 0.0000
385 I A 0.4287
386 M A 0.0000
387 A A -0.2508
388 G A 0.0000
389 T A 0.0000
390 A A -0.1854
391 T A -0.5929
392 S A 0.0000
393 V A 0.0000
394 R A -0.8088
395 I A -0.6242
396 V A 0.0000
397 R A 0.0000
398 A A -1.2481
399 D A -1.1730
400 I A 0.0000
401 E A -1.6279
402 A A -1.0323
403 R A 0.0000
404 I A 0.0000
405 K A -1.1447
406 Q A 0.0000
407 Q A 0.0000
408 L A 0.3381
409 N A 0.0000
410 T A 0.0000
411 R A -0.5109
412 Y A -0.4692
413 V A 0.0000
414 K A -1.5931
415 D A -2.7225
416 S A -1.8741
417 F A 0.0000
418 E A -2.9107
419 N A -2.3826
420 L A -0.9805
421 G A -1.4484
422 I A 0.0000
423 P A 0.0000
424 V A 0.0000
425 I A 0.0000
426 P A -0.3878
427 N A -0.7194
428 P A 0.0000
429 S A 0.0000
430 H A 0.0000
431 I A 0.0000
432 V A 0.0000
433 P A 0.0000
434 V A 0.0000
435 L A 0.0000
436 V A 0.0000
437 G A -0.9389
438 N A -1.4203
439 A A -1.3927
440 A A -1.6507
441 D A -2.1034
442 A A 0.0000
443 K A -2.1234
444 K A -2.2973
445 A A 0.0000
446 S A -1.6672
447 D A -2.8847
448 M A -2.3974
449 L A 0.0000
450 M A -2.4013
451 N A -2.8460
452 K A -2.9427
453 H A -2.3956
454 R A -2.8935
455 I A 0.0000
456 Y A 0.0000
457 V A 0.0000
458 Q A -0.9917
459 A A -0.8684
460 I A 0.0066
461 N A 0.0000
462 Y A 0.4490
463 P A 0.3258
464 T A 0.1513
465 V A 0.0000
466 P A -0.1140
467 T A -0.2981 mutated: VT467A
468 G A -0.6298
469 E A -0.5347
470 E A 0.0000
471 R A 0.0000
472 L A 0.0000
473 R A 0.0000
474 I A 0.0000
475 T A 0.0000
476 P A 0.0000
477 T A 0.0000
478 P A 0.0000
479 G A -0.6285
480 H A 0.0000
481 G A -1.4698
482 K A -2.6476
483 E A -2.9437
484 I A -1.5550
485 C A 0.0000
486 D A -2.1797
487 Q A -2.0710
488 L A 0.0000
489 I A 0.0000
490 S A -1.0171
491 A A 0.0000
492 V A 0.0000
493 D A -1.0842
494 D A -1.6907
495 V A 0.0000
496 F A 0.0000
497 T A -1.7603
498 E A -2.3873
499 L A -1.7205
500 N A -1.9755
501 L A 0.0000
502 P A -1.1060
503 R A -1.4530
504 I A -1.4362
505 N A -2.5276
506 K A -2.7336
507 W A -2.2813
508 Q A -2.9397
509 S A -2.3341
510 Q A -2.5564
511 G A -2.1177
512 G A -1.8551
513 H A -0.9302
514 C A -0.1081
515 G A -0.1971
516 V A 0.0000
517 G A -1.7396
518 D A -1.0173
519 A A -0.2968
520 S A 0.1670
521 Y A 0.7486
522 V A 1.2659
523 P A -0.3570
524 E A -1.6648
525 P A -1.1734
526 N A -1.1335
527 L A -0.3654
528 W A 0.0000
529 T A -0.8554
530 Q A -1.4183
531 S A -0.8919
532 Q A -0.9987
533 L A 0.0000
534 S A -0.9858
535 L A -1.3781
536 K A -2.4437
537 N A -2.2656
538 Q A -2.5115
539 D A -2.2187
540 L A 0.0000
541 H A -1.3949
542 S A -1.4521
543 N A -0.8033
544 V A 0.0000
545 H A -1.8235
546 N A -1.4477
547 P A 0.0000
548 V A 0.8915
549 I A -0.1636
550 E A -2.0342
551 Q A -2.4263
552 I A -1.8563
553 E A -2.1846
554 T A 0.0000
555 S A 0.0000
556 S A -1.0338
557 G A -0.3291
558 V A 0.0706
559 R A -0.7553
560 L A 0.9799
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Laboratory of Theory of Biopolymers 2018