Project name: Prothrombin [mutate: RW124A] [mutate: RQ533A]

Status: done

Started: 2025-10-08 14:06:17
Settings
Chain sequence(s) A: MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEEVRKGNLERECVEETCSYEEAFEALESSTATDVFWAKYTACETARTPRDKLAACLEGNCAEGLGTNYRGHVNITWSGIECQLWRSRYPHKPEINSTTHPGADLQENFCRNPDSSTTGPWCYTTDPTVRRQECSIPVCGQDQVTVAMTPRSEGSSVNLSPPLEQCVPDRGQQYQGRLAVTTHGLPCLAWASAQAKALSKHQDFNSAVQLVENFCRNPDGDEEGVWCYVAGKPGDFGYCDLNYCEEAVEEETGDGLDEDSDRAIEGRTATSEYQTFFNPRTFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE
input PDB
Selected Chain(s) A
Distance of aggregation 5 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues RQ533A
Energy difference between WT (input) and mutated protein (by FoldX) 2.46091 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                                        (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:02:59)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:03:40)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:06:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:54)
Show buried residues

Minimal score value
-2.486
Maximal score value
2.3368
Average score
-0.2929
Total score value
-182.1938

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 1.0659
2 A A 0.0604
3 H A -0.5906
4 V A 1.2318
5 R A -1.6529
6 G A -0.6336
7 L A 1.1988
8 Q A -0.5917
9 L A 1.2720
10 P A 0.0284
11 G A -0.3745
12 C A 0.9676
13 L A 1.7142
14 A A 0.6859
15 L A 1.5719
16 A A 0.4364
17 A A 0.3534
18 L A 1.7225
19 C A 1.0393
20 S A 0.2131
21 L A 1.9213
22 V A 1.9343
23 H A -0.6737
24 S A -0.6200
25 Q A -1.4180
26 H A -0.6573
27 V A 1.9367
28 F A 2.3368
29 L A 1.4435
30 A A 0.1734
31 P A -0.4194
32 Q A -1.4487
33 Q A -1.4100
34 A A -0.5561
35 R A -1.8807
36 S A -0.2661
37 L A 1.7525
38 L A 1.4063
39 Q A -1.2905
40 R A -1.7401
41 V A 1.3429
42 R A -0.3977
43 R A -1.1808
44 A A -0.3360
45 N A -0.8297
46 T A 0.1588
47 F A 2.0882
48 L A 1.2161
49 E A 0.0000
50 E A -1.1335
51 V A 1.3066
52 R A -1.1728
53 K A -1.9277
54 G A -0.5542
55 N A -0.9443
56 L A -0.0198
57 E A -0.9170
58 R A -0.5567
59 E A 0.0000
60 C A 0.0000
61 V A -0.2192
62 E A -1.9824
63 E A -1.4556
64 T A -0.2721
65 C A 0.0000
66 S A 0.0455
67 Y A 0.1487
68 E A -1.5552
69 E A 0.0000
70 A A 0.0000
71 F A 0.6646
72 E A -0.1641
73 A A 0.0116
74 L A 0.0838
75 E A -1.7595
76 S A -0.4216
77 S A -0.2040
78 T A -0.0996
79 A A 0.0065
80 T A 0.0000
81 D A -1.4619
82 V A 1.4937
83 F A 0.5904
84 W A 0.2972
85 A A 0.0190
86 K A -0.2431
87 Y A 0.0000
88 T A -0.0676
89 A A -0.0026
90 C A 0.0000
91 E A -1.8324
92 T A -0.3929
93 A A 0.0000
94 R A -0.3814
95 T A -0.1860
96 P A -0.4090
97 R A -1.5469
98 D A -2.1566
99 K A -1.1629
100 L A 0.0000
101 A A 0.0192
102 A A 0.0188
103 C A 0.0000
104 L A -0.1563
105 E A -1.7889
106 G A 0.0000
107 N A -1.2601
108 C A -0.1548
109 A A 0.0000
110 E A -0.3449
111 G A -0.4110
112 L A 0.4852
113 G A 0.0000
114 T A -0.0222
115 N A 0.0000
116 Y A 0.0000
117 R A -0.2627
118 G A 0.0000
119 H A -0.8992
120 V A 0.2533
121 N A -0.1943
122 I A 0.5602
123 T A 0.0000
124 W A 0.3497
125 S A -0.0906
126 G A -0.3531
127 I A -0.0309
128 E A -0.7392
129 C A 0.0000
130 Q A 0.0000
131 L A 0.3327
132 W A 0.0000
133 R A -1.3007
134 S A 0.0000
135 R A -0.5624
136 Y A 0.0642
137 P A 0.0000
138 H A 0.0000
139 K A -1.0105
140 P A -0.5033
141 E A -1.6710
142 I A 0.0000
143 N A -0.4375
144 S A -0.1679
145 T A -0.0898
146 T A -0.1204
147 H A -0.3462
148 P A -0.3926
149 G A -0.4963
150 A A -0.1779
151 D A -0.5766
152 L A 0.0000
153 Q A -0.9887
154 E A -1.9613
155 N A -0.3517
156 F A 0.1354
157 C A 0.0000
158 R A 0.0000
159 N A 0.0000
160 P A -0.1530
161 D A -0.7089
162 S A -0.3368
163 S A -0.0865
164 T A -0.0900
165 T A -0.0836
166 G A 0.0000
167 P A 0.0000
168 W A 0.0000
169 C A 0.0000
170 Y A 0.0000
171 T A 0.0000
172 T A -0.0739
173 D A -0.2059
174 P A -0.0721
175 T A -0.0127
176 V A 0.2006
177 R A -0.7811
178 R A -0.6782
179 Q A -0.4044
180 E A -0.2446
181 C A 0.0000
182 S A -0.0366
183 I A 0.0000
184 P A 0.0798
185 V A 0.2225
186 C A 0.0000
187 G A -0.6795
188 Q A -1.6036
189 D A -2.2230
190 Q A -1.2919
191 V A 1.0282
192 T A 0.2612
193 V A 0.3189
194 A A 0.2104
195 M A 0.5588
196 T A -0.0254
197 P A -0.6095
198 R A -1.9300
199 S A -0.8971
200 E A -1.9464
201 G A -0.8432
202 S A -0.3396
203 S A 0.0655
204 V A 1.5103
205 N A -0.6851
206 L A 1.2831
207 S A 0.0014
208 P A -0.3569
209 P A -0.0214
210 L A 1.1793
211 E A -1.7570
212 Q A -1.4184
213 C A 0.3912
214 V A 0.3719
215 P A -0.2669
216 D A -1.2220
217 R A 0.0000
218 G A 0.0000
219 Q A -0.8225
220 Q A -1.2747
221 Y A -0.2512
222 Q A -1.1883
223 G A -0.6723
224 R A -1.7891
225 L A 0.0992
226 A A 0.2507
227 V A 0.8858
228 T A 0.0000
229 T A -0.1967
230 H A -1.0769
231 G A -0.5408
232 L A 0.4431
233 P A -0.0427
234 C A 0.0000
235 L A 0.3130
236 A A 0.0300
237 W A 0.0000
238 A A 0.0466
239 S A -0.0456
240 A A -0.0635
241 Q A -0.6014
242 A A 0.0000
243 K A -1.6824
244 A A -0.1840
245 L A 0.4114
246 S A -0.2676
247 K A -1.8849
248 H A -1.3733
249 Q A -0.9339
250 D A -1.8010
251 F A -0.2151
252 N A -1.2445
253 S A -0.4324
254 A A 0.0527
255 V A -0.0269
256 Q A -1.0708
257 L A 0.3891
258 V A 0.2157
259 E A -1.7952
260 N A -0.6326
261 F A 0.0000
262 C A 0.0000
263 R A 0.0000
264 N A 0.0000
265 P A 0.0000
266 D A -0.1961
267 G A -0.3102
268 D A 0.0000
269 E A -0.2985
270 E A 0.0000
271 G A 0.0000
272 V A 0.0000
273 W A 0.0000
274 C A 0.0000
275 Y A 0.0000
276 V A 0.0000
277 A A -0.0261
278 G A -0.7687
279 K A -1.8039
280 P A -0.4168
281 G A -0.1648
282 D A -0.5019
283 F A 0.1164
284 G A 0.0000
285 Y A 0.0000
286 C A 0.0000
287 D A -1.7456
288 L A -0.3142
289 N A -1.1974
290 Y A 0.0005
291 C A -0.1289
292 E A -1.8582
293 E A -0.6513
294 A A -0.0522
295 V A 0.0000
296 E A -0.6727
297 E A -1.9857
298 E A -0.9163
299 T A -0.2625
300 G A -0.7977
301 D A -1.9548
302 G A -0.5073
303 L A 1.1355
304 D A -1.8327
305 E A -2.4860
306 D A -2.1767
307 S A -0.8527
308 D A -2.1581
309 R A -2.1540
310 A A 0.0806
311 I A 1.6904
312 E A -1.5378
313 G A -1.1540
314 R A -1.9459
315 T A -0.3946
316 A A 0.0230
317 T A -0.1010
318 S A -0.5613
319 E A -1.8165
320 Y A -0.3141
321 Q A -1.1614
322 T A -0.1047
323 F A 0.7866
324 F A 0.0000
325 N A -0.9958
326 P A -0.7501
327 R A -1.8907
328 T A -0.3378
329 F A 0.0000
330 G A 0.0000
331 S A -0.1734
332 G A -0.0859
333 E A 0.0000
334 A A -0.0678
335 D A -0.6974
336 C A 0.0000
337 G A 0.0000
338 L A 0.2788
339 R A 0.0000
340 P A 0.0000
341 L A 0.2891
342 F A 0.0000
343 E A -0.4824
344 K A -1.6141
345 K A -1.9644
346 S A -0.3246
347 L A 0.8424
348 E A -1.5997
349 D A 0.0000
350 K A -0.4588
351 T A -0.1338
352 E A -0.5744
353 R A -1.9329
354 E A -0.5847
355 L A 0.0000
356 L A 0.4725
357 E A -1.2297
358 S A -0.3751
359 Y A 0.4796
360 I A 0.3937
361 D A -1.7064
362 G A -0.8222
363 R A -1.7110
364 I A 0.6096
365 V A 0.0973
366 E A -1.8020
367 G A -0.5179
368 S A -0.4455
369 D A -1.8236
370 A A 0.0000
371 E A -0.5148
372 I A 1.0643
373 G A 0.1983
374 M A 0.0000
375 S A 0.0000
376 P A 0.0000
377 W A 0.0000
378 Q A 0.0000
379 V A 0.0000
380 M A 0.0000
381 L A 0.0000
382 F A 0.0855
383 R A -0.7926
384 K A -0.7880
385 S A -0.4968
386 P A -0.5328
387 Q A -1.6365
388 E A -1.9291
389 L A -0.0258
390 L A 0.2129
391 C A 0.0000
392 G A 0.0000
393 A A 0.0000
394 S A 0.0000
395 L A 0.0000
396 I A 0.0000
397 S A 0.0000
398 D A 0.0000
399 R A -0.3532
400 W A 0.0000
401 V A 0.0000
402 L A 0.0000
403 T A 0.0000
404 A A 0.0000
405 A A 0.0000
406 H A 0.0000
407 C A 0.0000
408 L A 0.0000
409 L A 0.2114
410 Y A 0.0000
411 P A -0.3312
412 P A -0.0216
413 W A -0.1867
414 D A -1.8135
415 K A -0.7478
416 N A -1.2121
417 F A 0.0310
418 T A -0.0478
419 E A -0.4837
420 N A -1.4553
421 D A -0.9981
422 L A 0.0000
423 L A 0.2288
424 V A 0.0000
425 R A 0.0000
426 I A 0.0000
427 G A 0.0000
428 K A 0.0000
429 H A -0.1596
430 S A -0.0697
431 R A -0.3900
432 T A -0.4698
433 R A -1.7302
434 Y A 0.3399
435 E A 0.0000
436 R A -2.0717
437 N A -1.5591
438 I A -0.0153
439 E A -0.2915
440 K A -0.8488
441 I A 0.2182
442 S A 0.0000
443 M A 0.4425
444 L A 0.0000
445 E A -0.9768
446 K A -0.9943
447 I A 0.0701
448 Y A 0.2802
449 I A 0.4519
450 H A 0.0000
451 P A -0.0371
452 R A 0.0000
453 Y A 0.0000
454 N A -0.1930
455 W A 0.0023
456 R A -1.6000
457 E A -2.0825
458 N A -0.4597
459 L A 0.0000
460 D A -0.2396
461 R A -0.2251
462 D A 0.0000
463 I A 0.0000
464 A A 0.0000
465 L A 0.0000
466 M A 0.0000
467 K A 0.0000
468 L A 0.0000
469 K A -1.5408
470 K A -1.9357
471 P A -0.4986
472 V A 0.0000
473 A A 0.1724
474 F A 0.6176
475 S A -0.2204
476 D A -1.2060
477 Y A 0.0886
478 I A 0.0000
479 H A 0.0000
480 P A 0.0000
481 V A 0.0000
482 C A 0.0000
483 L A 0.0000
484 P A 0.0000
485 D A -1.1848
486 R A -0.7946
487 E A -1.8695
488 T A -0.3407
489 A A 0.0000
490 A A -0.0091
491 S A -0.0806
492 L A 0.0000
493 L A -0.0311
494 Q A -1.0808
495 A A -0.2262
496 G A -0.1789
497 Y A 0.4284
498 K A 0.0000
499 G A 0.0000
500 R A 0.0000
501 V A 0.0000
502 T A 0.0000
503 G A 0.0000
504 W A 0.0000
505 G A -0.0476
506 N A 0.0000
507 L A 0.0000
508 K A -0.4925
509 E A -0.8795
510 T A -0.1582
511 W A 0.0000
512 T A 0.0000
513 A A -0.0178
514 N A -0.0099
515 V A 1.6288
516 G A -0.4458
517 K A -1.8673
518 G A -0.8078
519 Q A -0.2700
520 P A -0.1196
521 S A -0.0810
522 V A 0.4047
523 L A 0.0000
524 Q A -0.3633
525 V A 0.0000
526 V A 0.0000
527 N A 0.0000
528 L A 0.0000
529 P A 0.0368
530 I A 0.3517
531 V A 0.0000
532 E A -1.8461
533 Q A -0.5164 mutated: RQ533A
534 P A -0.1698
535 V A 0.4812
536 C A 0.0000
537 K A -1.3205
538 D A -1.9754
539 S A -0.3599
540 T A 0.0000
541 R A -1.7223
542 I A 0.0112
543 R A -1.6825
544 I A -0.1232
545 T A -0.0112
546 D A -0.2188
547 N A 0.0000
548 M A 0.0000
549 F A 0.0000
550 C A 0.0000
551 A A 0.0000
552 G A 0.0000
553 Y A 0.0000
554 K A -1.7080
555 P A -0.6694
556 D A -2.0446
557 E A -2.2125
558 G A -1.0417
559 K A -1.7352
560 R A -1.9061
561 G A -0.4818
562 D A -0.3468
563 A A 0.0000
564 C A 0.0000
565 E A -0.4896
566 G A 0.0000
567 D A 0.0000
568 S A 0.0000
569 G A 0.0000
570 G A 0.0000
571 P A 0.0000
572 F A 0.0000
573 V A 0.0000
574 M A 0.0000
575 K A -0.1967
576 S A 0.0000
577 P A 0.1400
578 F A 1.7338
579 N A -0.1666
580 N A -1.3549
581 R A -0.4203
582 W A 0.0000
583 Y A 0.0000
584 Q A 0.0000
585 M A 0.0000
586 G A 0.0000
587 I A 0.0000
588 V A 0.0000
589 S A 0.0000
590 W A 0.0000
591 G A 0.0000
592 E A 0.0000
593 G A 0.0000
594 C A 0.0000
595 D A -0.5461
596 R A -1.9393
597 D A -2.2914
598 G A -0.6027
599 K A -0.2982
600 Y A 0.0000
601 G A 0.0000
602 F A 0.0000
603 Y A 0.0000
604 T A 0.0000
605 H A 0.0000
606 V A 0.0000
607 F A 0.0000
608 R A 0.0000
609 L A 0.0000
610 K A -0.2273
611 K A -0.3937
612 W A 0.0000
613 I A 0.0000
614 Q A -0.2319
615 K A -0.1978
616 V A 0.0000
617 I A 0.0000
618 D A -0.6393
619 Q A -0.1730
620 F A 1.1371
621 G A -0.2837
622 E A -1.8399
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Laboratory of Theory of Biopolymers 2018