Project name: 247 relaxed rank1 [mutate: VK3A, IR106A, VK217A, LE239A, VK390A]

Status: done

Started: 2024-06-11 02:52:53
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) 1.58489 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                                        (00:00:00)
[INFO]       FoldX:    Building mutant model                                                       (00:01:11)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:46)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:03:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:08)
Show buried residues

Minimal score value
-3.3366
Maximal score value
1.8512
Average score
-0.8118
Total score value
-407.53

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 -2.3812
2 I A -2.0601
3 K A -2.6070 mutated: VK3A
4 M A 0.0000
5 T A -1.4703
6 Q A -1.0062
7 S A -0.7397
8 P A -0.3963
9 A A -0.3670
10 T A -0.5960
11 L A -0.8846
12 S A -1.8486
13 L A -2.1096
14 S A -2.4147
15 P A -2.3084
16 G A -1.7796
17 E A -2.5191
18 R A -2.7631
19 A A 0.0000
20 T A -0.6784
21 L A 0.0000
22 S A -1.0465
23 C A 0.0000
24 R A -2.9619
25 A A 0.0000
26 S A -2.0773
27 Q A -2.2743
28 S A -1.2898
29 V A 0.0000
30 S A -0.5464
31 S A -0.2804
32 Y A 0.7065
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 -1.0614
40 P A -0.6799
41 G A -0.9430
42 Q A -0.9145
43 A A -0.7520
44 P A 0.0000
45 R A -1.1627
46 L A -0.5649
47 L A 0.0000
48 I A 0.0000
49 Y A -0.3762
50 D A -0.6422
51 A A 0.0000
52 S A -1.1465
53 N A -1.7524
54 R A -1.6327
55 A A -0.9960
56 T A -0.7124
57 G A -0.9202
58 I A -0.6598
59 P A -0.5900
60 A A -0.4132
61 R A -0.7692
62 F A 0.0000
63 S A -0.7237
64 G A 0.0000
65 S A -0.9635
66 G A -1.4148
67 S A -1.1913
68 G A -1.2323
69 T A -2.0349
70 D A -2.8662
71 F A 0.0000
72 T A -0.9324
73 L A 0.0000
74 T A -0.6304
75 I A 0.0000
76 S A -1.5138
77 S A -1.7174
78 L A 0.0000
79 E A -2.1212
80 P A -1.8968
81 E A -2.0369
82 D A 0.0000
83 F A -1.4204
84 A A 0.0000
85 V A -0.4016
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 0.2382
92 G A -0.0513
93 S A -0.3794
94 T A -0.5687
95 P A -0.6347
96 L A 0.0000
97 T A -0.7518
98 F A -0.3339
99 G A 0.0000
100 G A -1.2013
101 G A -0.7311
102 T A 0.0000
103 K A -1.1316
104 A A 0.0000
105 E A -2.7074
106 R A -3.3366 mutated: IR106A
107 K A -2.8883
108 A A -1.7428
109 G A -1.4912
110 G A -1.5727
111 G A -1.0816
112 G A -1.2314
113 S A -0.9971
114 G A -1.2889
115 G A -1.4095
116 G A -1.5468
117 G A -1.2916
118 S A -1.0875
119 G A -1.1949
120 G A -1.3039
121 G A -1.2195
122 G A -1.2061
123 S A -1.2395
124 Q A -1.5801
125 V A -1.2621
126 Q A -1.8567
127 L A 0.0000
128 Q A -1.6957
129 E A 0.0000
130 S A -0.9899
131 G A -0.7409
132 P A -0.3698
133 G A -0.4834
134 L A 0.4524
135 V A 0.0000
136 K A -1.0741
137 P A -0.9188
138 S A -1.1173
139 Q A -1.4180
140 T A -1.3067
141 L A 0.0000
142 S A -0.9129
143 L A 0.0000
144 T A -0.6875
145 C A 0.0000
146 T A -1.2371
147 V A 0.0000
148 S A -1.2616
149 G A -1.2020
150 G A -0.9240
151 S A -0.6927
152 I A 0.0000
153 S A -0.3365
154 S A -0.3468
155 G A -0.1080
156 D A -0.2416
157 Y A 0.3882
158 Y A 0.4611
159 W A 0.0000
160 S A 0.0000
161 W A 0.0000
162 I A 0.0000
163 R A -1.0243
164 Q A -1.3588
165 P A -1.3463
166 P A -1.2167
167 G A -1.4347
168 K A -2.2665
169 G A -1.3339
170 L A 0.0000
171 E A -0.8535
172 W A 0.0000
173 I A 0.0000
174 G A 0.0000
175 Y A 0.1132
176 I A 0.0000
177 Y A 0.3584
178 Y A 0.2666
179 S A -0.1247
180 G A -0.2281
181 S A -0.2319
182 T A -0.1754
183 D A -0.6255
184 Y A -0.7808
185 N A -1.1194
186 P A -1.3212
187 S A -0.9231
188 L A 0.0000
189 K A -2.1205
190 S A -1.3955
191 R A -1.5181
192 V A 0.0000
193 T A -1.0636
194 M A 0.0000
195 S A -0.3772
196 V A -0.3564
197 D A -1.1917
198 T A -1.0506
199 S A -1.3312
200 K A -2.1737
201 N A -1.4532
202 Q A -1.2772
203 F A 0.0000
204 S A -0.5335
205 L A 0.0000
206 K A -1.4870
207 V A 0.0000
208 N A -1.6111
209 S A -1.2895
210 V A 0.0000
211 T A -0.5129
212 A A -0.1452
213 A A 0.0167
214 D A 0.0000
215 T A -0.4135
216 A A 0.0000
217 K A -1.5813 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 -0.2698
223 V A 0.0000
224 S A 0.5000
225 I A 1.2621
226 F A 1.8512
227 G A 0.7311
228 V A 0.7066
229 G A 0.5360
230 T A 0.0000
231 F A 0.0000
232 D A -0.7278
233 Y A -0.6502
234 W A -0.6684
235 G A 0.0000
236 Q A -1.3840
237 G A -1.3083
238 T A -1.6538
239 E A -2.2339 mutated: LE239A
240 V A 0.0000
241 T A -0.3221
242 V A 0.0000
243 S A -0.2409
244 S A -0.5709
245 A A -0.4366
246 A A -0.6962
247 G A -0.9265
248 G A -1.1396
249 G A -1.1920
250 G A -1.1996
251 S A -1.2491
252 D A -1.5920
253 V A -0.6171
254 Q A -0.5686
255 L A 0.0000
256 V A -0.0272
257 Q A 0.0000
258 S A -0.9363
259 G A -1.1735
260 A A -0.9339
261 E A -1.0647
262 V A -0.5246
263 K A -1.4160
264 K A -2.2594
265 P A -1.9903
266 G A -1.4329
267 A A -1.1366
268 S A -1.3655
269 V A 0.0000
270 K A -2.1659
271 V A 0.0000
272 S A -0.7194
273 C A 0.0000
274 K A -0.9441
275 A A 0.0000
276 S A -0.6596
277 G A -0.9641
278 Y A -0.5569
279 T A -0.7276
280 F A 0.0000
281 T A -1.6124
282 R A -2.2121
283 Y A -1.0138
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 -0.7293
290 Q A -0.9415
291 A A -1.2123
292 P A -1.1636
293 G A -1.2167
294 Q A -1.8094
295 G A -1.2083
296 L A 0.0000
297 E A -0.9008
298 W A 0.0000
299 I A 0.0000
300 G A 0.0000
301 Y A 0.0770
302 I A 0.0000
303 N A -0.8806
304 P A 0.0000
305 S A -1.6297
306 R A -1.9608
307 G A -0.8164
308 Y A 0.2433
309 T A -0.1190
310 N A -1.0865
311 Y A -1.3715
312 A A 0.0000
313 D A -2.7183
314 S A -1.8264
315 V A 0.0000
316 K A -2.7956
317 G A -1.7829
318 R A -1.4290
319 F A 0.0000
320 T A -1.0219
321 I A 0.0000
322 T A -0.3964
323 T A -1.0410
324 D A -1.6894
325 K A -2.1957
326 S A -1.2874
327 T A -1.1143
328 S A -1.2752
329 T A 0.0000
330 A A 0.0000
331 Y A -0.7166
332 M A 0.0000
333 E A -1.6680
334 L A 0.0000
335 S A -1.1619
336 S A -1.1425
337 L A 0.0000
338 R A -2.5031
339 S A -2.1073
340 E A -2.3866
341 D A 0.0000
342 T A -1.0827
343 A A 0.0000
344 T A -0.4980
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 -0.4925
351 Y A -1.4453
352 D A -2.7363
353 D A -2.6234
354 H A -1.4231
355 Y A -0.3478
356 C A 0.0000
357 L A 0.0000
358 D A -0.1113
359 Y A 0.1149
360 W A -0.1732
361 G A 0.0000
362 Q A -1.3898
363 G A -0.8473
364 T A 0.0000
365 T A -0.5434
366 V A 0.0000
367 T A -0.9508
368 V A 0.0000
369 S A -1.2803
370 S A -1.4575
371 A A -1.0777
372 A A -0.8821
373 G A -0.9565
374 G A -1.0827
375 G A -1.1474
376 G A -1.1785
377 S A -1.0383
378 G A -1.1694
379 G A -1.1961
380 G A -1.1853
381 G A -1.2523
382 S A -1.0976
383 G A -1.5342
384 G A -1.2647
385 G A -1.2095
386 G A -1.3609
387 S A -1.2134
388 D A -1.7657
389 I A 0.0000
390 K A -2.4422 mutated: VK390A
391 L A 0.0000
392 T A -1.4592
393 Q A -0.8487
394 S A -0.7599
395 P A -0.4299
396 A A -0.4863
397 T A -0.6624
398 L A -0.5207
399 S A -0.8347
400 L A -1.3319
401 S A -1.6692
402 P A -1.9788
403 G A -2.1149
404 E A -2.7702
405 R A -3.2423
406 A A 0.0000
407 T A -0.8330
408 L A 0.0000
409 S A -0.9143
410 C A 0.0000
411 R A -2.9527
412 A A 0.0000
413 S A -2.0486
414 Q A -2.2008
415 S A -1.3645
416 V A 0.0000
417 S A -0.1862
418 Y A 0.1797
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 -1.6818
426 P A -1.1524
427 G A -1.6711
428 K A -2.5412
429 A A -1.6663
430 P A 0.0000
431 K A -1.9847
432 R A -0.8679
433 W A 0.0000
434 I A 0.0000
435 Y A -0.2821
436 D A -0.3839
437 T A -0.4410
438 S A -0.8707
439 K A -1.3427
440 V A -0.1482
441 A A 0.0000
442 S A -0.4138
443 G A -0.3742
444 V A -0.2098
445 P A -0.1131
446 A A -0.2178
447 R A -1.0882
448 F A 0.0000
449 S A -0.6266
450 G A 0.0000
451 S A -0.8409
452 G A -1.0477
453 S A -1.0119
454 G A -1.2626
455 T A -1.8497
456 D A -2.2762
457 Y A 0.0000
458 S A -0.8103
459 L A 0.0000
460 T A -0.9212
461 I A 0.0000
462 N A -2.6482
463 S A -2.4031
464 L A 0.0000
465 E A -2.5353
466 A A -1.6958
467 E A -2.2708
468 D A 0.0000
469 A A -1.2116
470 A A 0.0000
471 T A -0.8423
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 -0.0019
478 S A -0.3395
479 S A -0.9795
480 N A -1.5974
481 P A -1.3534
482 L A 0.0000
483 T A -0.8050
484 F A -0.3953
485 G A 0.0000
486 G A -1.1552
487 G A -0.8100
488 T A 0.0000
489 K A -1.5408
490 V A 0.0000
491 E A -1.6561
492 I A -1.3196
493 K A -1.7836
494 A A -1.1839
495 G A -1.3755
496 S A -1.5994
497 H A -2.1716
498 H A -2.5416
499 H A -2.7523
500 H A -2.6932
501 H A -2.4033
502 H A -1.8872
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Laboratory of Theory of Biopolymers 2018