Project name: 247 relaxed 1 [mutate: VK3A, IR106A, VK217A, LE239A, VK390A]

Status: done

Started: 2024-06-11 01:43:54
Settings
Chain sequence(s) A: DIVMTQSPATLSLSPGERATLSCRASQSVSSYLAWYQQKPGQAPRLLIYDASNRATGIPARFSGSGSGTDFTLTISSLEPEDFAVYYCHQYGSTPLTFGGGTKAEIKAGGGGSGGGGSGGGGSQVQLQESGPGLVKPSQTLSLTCTVSGGSISSGDYYWSWIRQPPGKGLEWIGYIYYSGSTDYNPSLKSRVTMSVDTSKNQFSLKVNSVTAADTAVYYCARVSIFGVGTFDYWGQGTLVTVSSAAGGGGSDVQLVQSGAEVKKPGASVKVSCKASGYTFTRYTMHWVRQAPGQGLEWIGYINPSRGYTNYADSVKGRFTITTDKSTSTAYMELSSLRSEDTATYYCARYYDDHYCLDYWGQGTTVTVSSAAGGGGSGGGGSGGGGSDIVLTQSPATLSLSPGERATLSCRASQSVSYMNWYQQKPGKAPKRWIYDTSKVASGVPARFSGSGSGTDYSLTINSLEAEDAATYYCQQWSSNPLTFGGGTKVEIKAGSHHHHHH
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues IR106A,VK3A,VK390A,VK217A,LE239A
Energy difference between WT (input) and mutated protein (by FoldX) 1.53037 kcal/mol

CAUTION: Your mutation/s can destabilize the protein structure

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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                                                       (00:01:28)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:02:02)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:03:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:29)
Show buried residues

Minimal score value
-3.3964
Maximal score value
1.8698
Average score
-0.8073
Total score value
-405.2879

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 D A -2.3969
2 I A -2.0967
3 K A -2.6751 mutated: VK3A
4 M A 0.0000
5 T A -1.4877
6 Q A -1.0650
7 S A -0.7945
8 P A -0.4444
9 A A -0.4011
10 T A -0.6651
11 L A -0.9545
12 S A -1.9129
13 L A -2.1297
14 S A -2.4172
15 P A -2.3309
16 G A -1.7427
17 E A -2.4470
18 R A -2.6909
19 A A 0.0000
20 T A -0.7034
21 L A 0.0000
22 S A -0.9782
23 C A 0.0000
24 R A -2.9240
25 A A 0.0000
26 S A -2.1294
27 Q A -2.2691
28 S A -1.2329
29 V A 0.0000
30 S A -0.4826
31 S A -0.2176
32 Y A 0.7111
33 L A 0.0000
34 A A 0.0000
35 W A 0.0000
36 Y A 0.0000
37 Q A 0.0000
38 Q A 0.0000
39 K A -1.0229
40 P A -0.5845
41 G A -0.7106
42 Q A -0.7477
43 A A -0.6641
44 P A 0.0000
45 R A -1.0931
46 L A -0.5307
47 L A 0.0000
48 I A 0.0000
49 Y A -0.3946
50 D A -0.6380
51 A A 0.0000
52 S A -1.1861
53 N A -1.8087
54 R A -1.6050
55 A A -0.9761
56 T A -0.7023
57 G A -0.9043
58 I A -0.6169
59 P A -0.5625
60 A A -0.3570
61 R A -0.6680
62 F A 0.0000
63 S A -0.7180
64 G A -0.8249
65 S A -0.8874
66 G A -1.2012
67 S A -0.9939
68 G A -1.0729
69 T A -1.7720
70 D A -2.2249
71 F A 0.0000
72 T A -0.8324
73 L A 0.0000
74 T A -0.6149
75 I A 0.0000
76 S A -1.3540
77 S A -1.6228
78 L A 0.0000
79 E A -2.2033
80 P A -2.0642
81 E A -2.3018
82 D A 0.0000
83 F A -1.5783
84 A A 0.0000
85 V A -0.4599
86 Y A 0.0000
87 Y A 0.0000
88 C A 0.0000
89 H A 0.0000
90 Q A 0.0000
91 Y A 0.2720
92 G A -0.0446
93 S A -0.3673
94 T A -0.5693
95 P A -0.6404
96 L A 0.0000
97 T A -0.7699
98 F A -0.3502
99 G A 0.0000
100 G A -1.2220
101 G A -0.7632
102 T A 0.0000
103 K A -1.2866
104 A A 0.0000
105 E A -2.8435
106 R A -3.3964 mutated: IR106A
107 K A -2.9241
108 A A -1.7612
109 G A -1.4914
110 G A -1.5656
111 G A -1.0649
112 G A -1.2022
113 S A -0.9859
114 G A -1.3121
115 G A -1.4548
116 G A -1.6077
117 G A -1.3170
118 S A -1.0836
119 G A -1.1940
120 G A -1.3064
121 G A -1.2223
122 G A -1.2126
123 S A -1.2473
124 Q A -1.5972
125 V A -1.2764
126 Q A -1.8602
127 L A 0.0000
128 Q A -1.6885
129 E A 0.0000
130 S A -1.0134
131 G A -0.8054
132 P A -0.5048
133 G A -0.6487
134 L A 0.2015
135 V A 0.0000
136 K A -1.0967
137 P A -0.9604
138 S A -1.1617
139 Q A -1.4588
140 T A -1.4792
141 L A 0.0000
142 S A -0.9928
143 L A 0.0000
144 T A -0.6889
145 C A 0.0000
146 T A -1.2352
147 V A 0.0000
148 S A -1.2683
149 G A -1.2117
150 G A -0.9296
151 S A -0.6758
152 I A 0.0000
153 S A -0.3030
154 S A -0.2829
155 G A -0.0191
156 D A -0.0873
157 Y A 0.4570
158 Y A 0.4878
159 W A 0.0000
160 S A 0.0000
161 W A 0.0000
162 I A 0.0000
163 R A -0.9892
164 Q A -1.3192
165 P A -1.3302
166 P A -1.2065
167 G A -1.4489
168 K A -2.2846
169 G A -1.3526
170 L A 0.0000
171 E A -0.9111
172 W A 0.0000
173 I A 0.0000
174 G A 0.0000
175 Y A 0.0995
176 I A 0.0000
177 Y A 0.3723
178 Y A 0.2898
179 S A -0.1293
180 G A -0.2414
181 S A -0.2473
182 T A -0.2008
183 D A -0.6745
184 Y A -0.8050
185 N A -1.1458
186 P A -1.3300
187 S A -0.9269
188 L A 0.0000
189 K A -2.1386
190 S A -1.4746
191 R A -1.7109
192 V A 0.0000
193 T A -1.1732
194 M A 0.0000
195 S A -0.3744
196 V A -0.3449
197 D A -1.1831
198 T A -1.0481
199 S A -1.3277
200 K A -2.1698
201 N A -1.4475
202 Q A -1.2673
203 F A 0.0000
204 S A -0.5341
205 L A 0.0000
206 K A -1.6551
207 V A 0.0000
208 N A -2.0682
209 S A -1.4670
210 V A 0.0000
211 T A -0.5492
212 A A -0.1436
213 A A 0.0137
214 D A 0.0000
215 T A -0.4384
216 A A 0.0000
217 K A -1.4189 mutated: VK217A
218 Y A 0.0000
219 Y A 0.0000
220 C A 0.0000
221 A A 0.0000
222 R A -0.2591
223 V A 0.0000
224 S A 0.5248
225 I A 1.2610
226 F A 1.8698
227 G A 0.7541
228 V A 0.7329
229 G A 0.5354
230 T A 0.0000
231 F A 0.0000
232 D A -0.7266
233 Y A -0.6491
234 W A -0.6543
235 G A 0.0000
236 Q A -1.2416
237 G A -1.2362
238 T A -1.6460
239 E A -2.3345 mutated: LE239A
240 V A 0.0000
241 T A -0.4366
242 V A 0.0000
243 S A -0.2795
244 S A -0.5666
245 A A -0.4326
246 A A -0.6934
247 G A -0.9502
248 G A -1.1372
249 G A -1.1901
250 G A -1.1975
251 S A -1.2398
252 D A -1.5709
253 V A -0.5748
254 Q A -0.4643
255 L A 0.0000
256 V A 0.2085
257 Q A 0.0000
258 S A -0.8537
259 G A -1.1098
260 A A -0.7361
261 E A -0.7253
262 V A -0.2530
263 K A -1.4581
264 K A -2.3374
265 P A -2.1130
266 G A -1.4895
267 A A -1.1913
268 S A -1.3355
269 V A 0.0000
270 K A -2.0611
271 V A 0.0000
272 S A -0.7031
273 C A 0.0000
274 K A -0.8283
275 A A 0.0000
276 S A -0.6009
277 G A -0.9503
278 Y A -0.5477
279 T A -0.7265
280 F A 0.0000
281 T A -1.6134
282 R A -2.2135
283 Y A -1.0166
284 T A 0.0000
285 M A 0.0000
286 H A 0.0000
287 W A 0.0000
288 V A 0.0000
289 R A -0.7430
290 Q A -0.9443
291 A A -1.2104
292 P A -1.1621
293 G A -1.2160
294 Q A -1.8096
295 G A -1.2093
296 L A 0.0000
297 E A -0.9034
298 W A 0.0000
299 I A 0.0000
300 G A 0.0000
301 Y A 0.0969
302 I A 0.0000
303 N A -0.8811
304 P A 0.0000
305 S A -1.6324
306 R A -1.9623
307 G A -0.8166
308 Y A 0.2554
309 T A -0.0857
310 N A -1.0148
311 Y A -1.3093
312 A A 0.0000
313 D A -2.7064
314 S A -1.8075
315 V A 0.0000
316 K A -2.7414
317 G A -1.7103
318 R A -1.2543
319 F A 0.0000
320 T A -0.9269
321 I A 0.0000
322 T A -0.3502
323 T A -0.9992
324 D A -1.6081
325 K A -2.1548
326 S A -1.2602
327 T A -1.0902
328 S A -1.2524
329 T A 0.0000
330 A A 0.0000
331 Y A -0.6510
332 M A 0.0000
333 E A -1.4946
334 L A 0.0000
335 S A -1.0698
336 S A -1.1011
337 L A 0.0000
338 R A -2.7266
339 S A -2.2259
340 E A -2.4418
341 D A 0.0000
342 T A -1.0838
343 A A 0.0000
344 T A -0.4217
345 Y A 0.0000
346 Y A 0.0000
347 C A 0.0000
348 A A 0.0000
349 R A 0.0000
350 Y A -0.4406
351 Y A -1.4107
352 D A -2.7318
353 D A -2.6163
354 H A -1.3757
355 Y A -0.3059
356 C A 0.0000
357 L A 0.0000
358 D A 0.0000
359 Y A 0.2017
360 W A -0.1090
361 G A 0.0000
362 Q A -1.4405
363 G A -0.8543
364 T A 0.0000
365 T A -0.4158
366 V A 0.0000
367 T A -0.8490
368 V A 0.0000
369 S A -1.3049
370 S A -1.5152
371 A A -1.0757
372 A A -0.8773
373 G A -0.9627
374 G A -1.1325
375 G A -1.1800
376 G A -1.1805
377 S A -1.0319
378 G A -1.1593
379 G A -1.1949
380 G A -1.1857
381 G A -1.2529
382 S A -1.0979
383 G A -1.5339
384 G A -1.2675
385 G A -1.2128
386 G A -1.3679
387 S A -1.2333
388 D A -1.7896
389 I A 0.0000
390 K A -2.4471 mutated: VK390A
391 L A 0.0000
392 T A -1.4577
393 Q A -0.8480
394 S A -0.7629
395 P A -0.4332
396 A A -0.4953
397 T A -0.6745
398 L A -0.5258
399 S A -0.9540
400 L A -1.3154
401 S A -1.6485
402 P A -1.9368
403 G A -2.0956
404 E A -2.7518
405 R A -3.2345
406 A A 0.0000
407 T A -0.8322
408 L A 0.0000
409 S A -0.9107
410 C A 0.0000
411 R A -2.9496
412 A A 0.0000
413 S A -2.0510
414 Q A -2.2032
415 S A -1.3662
416 V A 0.0000
417 S A -0.1821
418 Y A 0.1888
419 M A 0.0000
420 N A 0.0000
421 W A 0.0000
422 Y A 0.0000
423 Q A 0.0000
424 Q A 0.0000
425 K A -1.6597
426 P A -1.1406
427 G A -1.6642
428 K A -2.5564
429 A A -1.6952
430 P A 0.0000
431 K A -1.9475
432 R A -0.8105
433 W A 0.0000
434 I A 0.0000
435 Y A -0.2023
436 D A -0.3329
437 T A -0.4039
438 S A -0.8061
439 K A -1.2236
440 V A -0.0879
441 A A 0.0000
442 S A -0.4007
443 G A -0.3759
444 V A -0.2160
445 P A -0.1290
446 A A -0.2321
447 R A -1.1035
448 F A 0.0000
449 S A -0.6166
450 G A 0.0000
451 S A -0.8372
452 G A -1.0329
453 S A -1.0055
454 G A -1.2580
455 T A -1.8450
456 D A -2.2724
457 Y A 0.0000
458 S A -0.8204
459 L A 0.0000
460 T A -0.9316
461 I A 0.0000
462 N A -2.6502
463 S A -2.3916
464 L A 0.0000
465 E A -2.4050
466 A A -1.6300
467 E A -2.2210
468 D A 0.0000
469 A A -1.1811
470 A A 0.0000
471 T A -0.8516
472 Y A 0.0000
473 Y A 0.0000
474 C A 0.0000
475 Q A 0.0000
476 Q A 0.0000
477 W A 0.0038
478 S A -0.3367
479 S A -0.9844
480 N A -1.5942
481 P A -1.3756
482 L A 0.0000
483 T A -0.8116
484 F A -0.3969
485 G A 0.0000
486 G A -1.1597
487 G A -0.8198
488 T A 0.0000
489 K A -1.5726
490 V A 0.0000
491 E A -1.6369
492 I A -1.2884
493 K A -1.7798
494 A A -1.1814
495 G A -1.3752
496 S A -1.5986
497 H A -2.1716
498 H A -2.5419
499 H A -2.7525
500 H A -2.6935
501 H A -2.4037
502 H A -1.8872
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Laboratory of Theory of Biopolymers 2018