Project name: sansyn [mutate: VV441A]

Status: done

Started: 2024-06-18 03:01:01
Settings
Chain sequence(s) A: MSTQQVSSENIVRNAANFHPNIWGNHFLTCPSQTIDSWTQQHHKELKEEVRKMMVSDANKPAQRLRLIDTVQRLGVAYHFEKEIDDALEKIGHDPFDDKDDLYIVSLCFRLLRQHGIKISCDVFEKFKDDDGKFKASLMNDVQGMLSLYEAAHLAIHGEDILDEAIVFTTTHLKSTVSNSPVNSTFAEQIRHSLRVPLRKAVPRLESRYFLDIYSRDDLHDKTLLNFAKLDFNILQAMHQKEASEMTRWWRDFDFLKKLPYIRDRVVELYFWILVGVSYQPKFSTGRIFLSKIICLETLVDDTFDAYGTFDELAIFTEAVTRWDLGHRDALPEYMKFIFKTLIDVYSEAEQELAKEGRSYSIHYAIRSFQELVMKYFCEAKWLNKGYVPSLDDYKSVSLRSIGFLPIAVASFVFMGDIATKEVFEWEMNNPKIIIAAETIVRFLDDIAGHRFEQKREHSPSAIECYKNQHGVSEEEAVKALSLEVANSWKDINEELLLNPMAIPLPLLQVILDLSRSADFMYGNAQDRFTHSTMMKDQVDLVLKDPVKLDD
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues VV441A
Energy difference between WT (input) and mutated protein (by FoldX) -0.017712 kcal/mol
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                                                       (00:03:46)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:03:51)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:06:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:57)
Show buried residues

Minimal score value
-4.0137
Maximal score value
1.8724
Average score
-0.8841
Total score value
-487.1559

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 0.7776
2 S A -0.2343
3 T A -0.6106
4 Q A -1.2463
5 Q A -1.0670
6 V A 0.3812
7 S A -0.7097
8 S A -0.9359
9 E A -1.4890
10 N A -0.8166
11 I A 1.4989
12 V A 1.8724
13 R A 0.7353
14 N A -0.3479
15 A A -0.5145
16 A A -1.1926
17 N A -1.3678
18 F A -0.9060
19 H A -1.3261
20 P A -0.8181
21 N A -0.6341
22 I A -0.2845
23 W A 0.0000
24 G A -1.0374
25 N A -1.9086
26 H A -1.1092
27 F A 0.0000
28 L A -1.6366
29 T A -1.0359
30 C A -0.9524
31 P A -0.9080
32 S A -1.0322
33 Q A -1.6065
34 T A -0.9074
35 I A -0.7955
36 D A -1.8082
37 S A -1.1129
38 W A -0.3810
39 T A -1.1254
40 Q A -2.4159
41 Q A -2.7140
42 H A -2.0573
43 H A -2.3578
44 K A -3.3702
45 E A -3.7314
46 L A -2.6077
47 K A -2.7674
48 E A -3.1606
49 E A -3.2168
50 V A 0.0000
51 R A -2.1163
52 K A -2.3371
53 M A -1.1048
54 M A 0.0000
55 V A 0.2892
56 S A -0.8656
57 D A -1.9047
58 A A -1.2629
59 N A -1.7542
60 K A -2.3543
61 P A -2.4222
62 A A -1.9906
63 Q A -2.4402
64 R A -1.7565
65 L A 0.0000
66 R A -2.1621
67 L A -1.2675
68 I A 0.0000
69 D A -1.0663
70 T A -0.7859
71 V A 0.0000
72 Q A -0.9144
73 R A -0.4115
74 L A 0.0000
75 G A 0.0000
76 V A 0.0000
77 A A 0.0000
78 Y A -0.8271
79 H A -1.0865
80 F A 0.0000
81 E A -3.1989
82 K A -3.3829
83 E A -2.2190
84 I A 0.0000
85 D A -3.6204
86 D A -3.0684
87 A A -2.0573
88 L A 0.0000
89 E A -3.7564
90 K A -3.8512
91 I A 0.0000
92 G A -2.4942
93 H A -2.9878
94 D A -3.2964
95 P A -2.3692
96 F A -2.2712
97 D A -3.4569
98 D A -3.6465
99 K A -4.0137
100 D A -3.8556
101 D A -2.9416
102 L A 0.0000
103 Y A -0.7516
104 I A 0.0000
105 V A -0.9359
106 S A 0.0000
107 L A 0.0000
108 C A 0.0000
109 F A 0.0000
110 R A 0.0000
111 L A 0.0000
112 L A 0.0000
113 R A 0.0000
114 Q A -0.4562
115 H A -0.8864
116 G A -0.4843
117 I A -0.8884
118 K A -1.6067
119 I A -0.7071
120 S A -0.8371
121 C A -1.4271
122 D A -2.3157
123 V A -1.3502
124 F A 0.0000
125 E A -3.1662
126 K A -2.9943
127 F A 0.0000
128 K A -3.1615
129 D A -3.7500
130 D A -3.7151
131 D A -3.6920
132 G A -3.3688
133 K A -3.6060
134 F A 0.0000
135 K A -2.0222
136 A A -0.7953
137 S A -0.7634
138 L A -0.6510
139 M A -0.5087
140 N A -1.4095
141 D A -1.3090
142 V A -0.4708
143 Q A -0.6962
144 G A 0.0000
145 M A 0.0000
146 L A 0.0000
147 S A 0.0000
148 L A 0.0000
149 Y A 0.0000
150 E A 0.0000
151 A A 0.0000
152 A A 0.0000
153 H A -0.2822
154 L A 0.0000
155 A A 0.0000
156 I A 0.0000
157 H A -1.5746
158 G A -1.4409
159 E A 0.0000
160 D A -2.6153
161 I A 0.0000
162 L A 0.0000
163 D A -1.6892
164 E A -1.4406
165 A A 0.0000
166 I A 0.4825
167 V A 1.4412
168 F A 0.4921
169 T A 0.0000
170 T A 0.1199
171 T A -0.1436
172 H A -0.4845
173 L A 0.0000
174 K A -2.1055
175 S A -1.3609
176 T A -1.1198
177 V A -0.9268
178 S A -1.1407
179 N A -1.4368
180 S A -0.5195
181 P A -0.1027
182 V A 0.8232
183 N A -0.5187
184 S A -0.0699
185 T A -0.5073
186 F A 0.3872
187 A A 0.0000
188 E A -0.6191
189 Q A -0.5213
190 I A 0.0000
191 R A -1.5902
192 H A -1.0420
193 S A 0.0000
194 L A -1.2524
195 R A -1.9856
196 V A -0.8225
197 P A 0.0000
198 L A 0.0000
199 R A 0.0000
200 K A -0.2427
201 A A 0.0000
202 V A 0.0000
203 P A -0.1366
204 R A 0.0000
205 L A 0.1970
206 E A 0.0000
207 S A 0.0000
208 R A -0.2905
209 Y A -0.1983
210 F A 0.0000
211 L A 0.0000
212 D A -1.8085
213 I A 0.0000
214 Y A -1.4128
215 S A -2.0094
216 R A -2.2890
217 D A -2.2673
218 D A -2.0431
219 L A -0.3234
220 H A -1.3330
221 D A -1.7091
222 K A -2.1363
223 T A -1.6085
224 L A 0.0000
225 L A 0.0000
226 N A -1.2165
227 F A 0.0000
228 A A 0.0000
229 K A 0.0000
230 L A 0.0000
231 D A 0.0000
232 F A 0.0000
233 N A -0.3989
234 I A 0.1606
235 L A 0.0000
236 Q A 0.0000
237 A A -0.5220
238 M A -0.2587
239 H A 0.0000
240 Q A 0.0000
241 K A -2.2118
242 E A 0.0000
243 A A 0.0000
244 S A -2.0869
245 E A -2.9260
246 M A 0.0000
247 T A 0.0000
248 R A -3.4042
249 W A -2.2289
250 W A 0.0000
251 R A -3.1173
252 D A -2.9252
253 F A -1.7321
254 D A -2.2194
255 F A 0.0000
256 L A -1.1891
257 K A -2.3619
258 K A -2.4958
259 L A 0.0000
260 P A -1.0252
261 Y A 0.0000
262 I A 0.0000
263 R A -0.6101
264 D A -0.3983
265 R A 0.0000
266 V A 0.0000
267 V A 0.0000
268 E A 0.0000
269 L A 0.0000
270 Y A 0.0000
271 F A 0.0000
272 W A 0.1650
273 I A 0.0000
274 L A 0.0000
275 V A 0.0000
276 G A 0.0000
277 V A 0.0000
278 S A -0.2982
279 Y A 0.0000
280 Q A -0.6321
281 P A -0.8426
282 K A -1.6272
283 F A -0.5418
284 S A -0.3810
285 T A -0.1535
286 G A -0.0276
287 R A 0.0000
288 I A -0.0554
289 F A 0.0000
290 L A 0.0000
291 S A 0.0000
292 K A 0.0000
293 I A 0.0000
294 I A 0.0000
295 C A 0.0000
296 L A 0.0000
297 E A 0.0000
298 T A 0.0000
299 L A 0.0000
300 V A 0.0000
301 D A -0.4730
302 D A 0.0000
303 T A 0.0000
304 F A 0.0000
305 D A -0.8106
306 A A 0.0000
307 Y A 0.0796
308 G A -0.0356
309 T A -0.1387
310 F A -0.5604
311 D A -1.4451
312 E A -0.6329
313 L A 0.0000
314 A A -0.6131
315 I A -0.5886
316 F A 0.0000
317 T A 0.0000
318 E A -2.2485
319 A A 0.0000
320 V A 0.0000
321 T A -1.7587
322 R A -2.8523
323 W A -1.9917
324 D A -2.7272
325 L A -1.9401
326 G A -2.1575
327 H A -3.0367
328 R A -3.3973
329 D A -3.1045
330 A A -1.7223
331 L A 0.0000
332 P A -1.4038
333 E A -2.4654
334 Y A -1.1486
335 M A 0.0000
336 K A -1.9290
337 F A -1.0442
338 I A 0.0000
339 F A 0.0000
340 K A -1.4351
341 T A 0.0000
342 L A 0.0000
343 I A -0.8503
344 D A -1.5752
345 V A 0.0000
346 Y A 0.0000
347 S A -2.1540
348 E A -3.1159
349 A A 0.0000
350 E A -3.2580
351 Q A -3.5869
352 E A -3.3955
353 L A 0.0000
354 A A -2.6483
355 K A -3.4434
356 E A -3.3987
357 G A -2.1797
358 R A 0.0000
359 S A -1.6424
360 Y A -0.4388
361 S A 0.0000
362 I A 0.0000
363 H A -1.2308
364 Y A 0.0000
365 A A 0.0000
366 I A -0.5658
367 R A -1.1635
368 S A 0.0000
369 F A 0.0000
370 Q A -0.9160
371 E A -0.4900
372 L A 0.0000
373 V A 0.0000
374 M A -0.0717
375 K A -0.2170
376 Y A 0.0000
377 F A 0.0207
378 C A -0.1164
379 E A -0.4258
380 A A -0.7440
381 K A -1.2724
382 W A -0.6524
383 L A -1.0647
384 N A -2.2097
385 K A -2.2026
386 G A -1.2263
387 Y A 0.1567
388 V A 0.2998
389 P A 0.0000
390 S A -1.4837
391 L A -1.6912
392 D A -2.5690
393 D A -2.2853
394 Y A 0.0000
395 K A -1.6539
396 S A -1.4232
397 V A 0.0000
398 S A 0.0000
399 L A 0.0000
400 R A -0.2462
401 S A 0.0000
402 I A 0.0415
403 G A 0.0000
404 F A 0.0000
405 L A 0.0000
406 P A 0.0000
407 I A 0.0000
408 A A 0.0000
409 V A 0.0000
410 A A 0.0000
411 S A 0.0000
412 F A 0.0000
413 V A 0.0000
414 F A -0.1415
415 M A -0.2730
416 G A -0.8748
417 D A -1.7862
418 I A -0.3443
419 A A 0.0000
420 T A -1.5489
421 K A -2.3078
422 E A -2.7767
423 V A 0.0000
424 F A 0.0000
425 E A -2.6560
426 W A -1.6650
427 E A 0.0000
428 M A -1.3823
429 N A -1.9088
430 N A -1.3746
431 P A -1.1125
432 K A -1.6223
433 I A 0.0000
434 I A 0.0000
435 I A -0.1321
436 A A 0.0000
437 A A 0.0000
438 E A 0.0000
439 T A 0.0000
440 I A 0.0000
441 V A 0.0000 mutated: VV441A
442 R A -0.2495
443 F A 0.0000
444 L A -0.2898
445 D A -0.4318
446 D A 0.0000
447 I A -0.4500
448 A A 0.0000
449 G A -0.6188
450 H A -1.2006
451 R A -1.4919
452 F A -1.1180
453 E A -2.1547
454 Q A -2.9952
455 K A -3.0132
456 R A -2.7996
457 E A -3.0076
458 H A -2.0041
459 S A 0.0000
460 P A -0.3752
461 S A 0.0000
462 A A 0.0000
463 I A 0.0000
464 E A -1.4846
465 C A 0.0000
466 Y A -1.5527
467 K A -2.5266
468 N A -2.2402
469 Q A -1.9424
470 H A -1.7815
471 G A -1.6462
472 V A -1.5910
473 S A -2.1522
474 E A -2.7736
475 E A -3.4039
476 E A -3.3018
477 A A 0.0000
478 V A -1.6582
479 K A -2.3840
480 A A -1.1242
481 L A 0.0000
482 S A -0.3057
483 L A 0.5173
484 E A -0.4884
485 V A 0.0000
486 A A -0.0818
487 N A -0.7413
488 S A 0.0000
489 W A 0.0000
490 K A -0.9994
491 D A -1.0295
492 I A 0.0000
493 N A 0.0000
494 E A -1.1119
495 E A -0.6967
496 L A 0.0000
497 L A 0.0000
498 L A -0.2938
499 N A -1.2147
500 P A -0.7106
501 M A -0.1155
502 A A -0.1587
503 I A 0.0000
504 P A 0.1141
505 L A 0.2390
506 P A -0.0836
507 L A 0.0000
508 L A 0.0000
509 Q A -0.3394
510 V A 0.0000
511 I A 0.0000
512 L A 0.0000
513 D A 0.0000
514 L A 0.0000
515 S A 0.0000
516 R A 0.0000
517 S A 0.0000
518 A A 0.0000
519 D A -0.4098
520 F A -0.1683
521 M A 0.0000
522 Y A 0.0000
523 G A -1.0723
524 N A -1.4680
525 A A -0.7633
526 Q A -0.8891
527 D A -0.7156
528 R A -0.7888
529 F A 0.0000
530 T A -0.5576
531 H A -0.6642
532 S A 0.0000
533 T A -0.6923
534 M A -0.6594
535 M A 0.0000
536 K A -1.8223
537 D A -2.6218
538 Q A -1.6071
539 V A 0.0000
540 D A -2.1020
541 L A -1.1631
542 V A 0.0000
543 L A 0.0000
544 K A -1.9565
545 D A -2.5290
546 P A -1.6086
547 V A 0.0000
548 K A -2.5492
549 L A -1.7011
550 D A -2.7330
551 D A -2.5839
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Laboratory of Theory of Biopolymers 2018