Project name: plo [mutate: VS83A, KN84A]

Status: done

Started: 2025-10-28 04:01:56
Settings
Chain sequence(s) A: MKRKAFASLVASVVAAATVTMPTASFAAGLGNSSGLTDGLSAPRASISPMDKVDLKSAQETNETSVDKYIRGLKYDPSGVLAVKGESIENVPVTKDQLKDGTYTVFKHERKSFNNLRSDISAFDANNAHVYPGALVLANKDLAKGSPTSIGIARAPQTVSVDLPGLVDGKNKVVINNPTKSSVTQGMNGLLDGWIQRNSKYPDHAAKISYDETMVTSKRQLEAKLGLGFEKVSAKLNVDFDAIHKRERQVAIASFKQIYYTASVDTPTSPHSVFGPNVTAQDLKDRGVNNKNPLGYISSVSYGRQIFVKLETTSTSNDVQAAFSGLFKAKFGNLSTEFKTKYADILNKTRATVYVVGGSARGGVEVATGNIDALKKIIKEESTFSTKVPAVPVSYAVNFLKDNQLAAVRSSGDYIETTATTYKSGEITFRHGGGYVAKFRLKWDEISYDPQGKEIRTPKTWSGNWVGRTAGFRETIQLPANARNIHVEAGEATGLAWDPWWTVINKKNLPLVPHREIVLKGTTLNPWVEDNVKS
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues VS83A,KN84A
Energy difference between WT (input) and mutated protein (by FoldX) 2.63184 kcal/mol

CAUTION: Your mutation/s can destabilize the protein structure

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Simulation log
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[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                                                       (00:11:34)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:12:54)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:17:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:17:56)
Show buried residues

Minimal score value
-3.5887
Maximal score value
2.7656
Average score
-0.8335
Total score value
-445.0788

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 -0.3473
2 K A -2.5005
3 R A -3.0368
4 K A -2.3825
5 A A -0.5050
6 F A 1.4990
7 A A 1.3252
8 S A 1.5063
9 L A 2.5338
10 V A 2.6477
11 A A 1.8417
12 S A 1.7689
13 V A 2.7656
14 V A 2.6333
15 A A 1.3896
16 A A 0.9517
17 A A 0.6862
18 T A 0.9305
19 V A 1.9488
20 T A 1.2137
21 M A 1.2939
22 P A 0.3956
23 T A 0.0180
24 A A 0.2517
25 S A 0.7376
26 F A 1.8962
27 A A 1.0315
28 A A 0.5969
29 G A 0.2142
30 L A 0.8498
31 G A -0.4726
32 N A -1.3455
33 S A -1.2188
34 S A -0.5432
35 G A 0.0875
36 L A 0.8031
37 T A -0.4333
38 D A -1.4216
39 G A -0.6220
40 L A 0.8575
41 S A 0.4545
42 A A -0.3085
43 P A -1.1399
44 R A -1.9709
45 A A -0.5729
46 S A 0.3199
47 I A 1.8777
48 S A 0.7983
49 P A -0.1158
50 M A -0.1125
51 D A -1.8362
52 K A -1.7751
53 V A -0.1252
54 D A -1.4826
55 L A 0.0254
56 K A -1.5148
57 S A -1.4276
58 A A -1.3484
59 Q A -2.4866
60 E A -2.8392
61 T A -2.1856
62 N A -2.6974
63 E A -2.4604
64 T A -2.0511
65 S A -2.2997
66 V A 0.0000
67 D A -2.2046
68 K A -2.7744
69 Y A -1.9837
70 I A 0.0000
71 R A -3.2113
72 G A -2.3213
73 L A 0.0000
74 K A -3.0008
75 Y A -2.3864
76 D A -2.4859
77 P A -1.1831
78 S A -0.5966
79 G A -1.2802
80 V A -1.3413
81 L A 0.0000
82 A A -1.0170
83 S A 0.0000 mutated: VS83A
84 N A -2.1349 mutated: KN84A
85 G A -1.9590
86 E A -2.5901
87 S A -1.9838
88 I A -1.7352
89 E A -2.6012
90 N A -1.8519
91 V A -1.0919
92 P A -0.8258
93 V A -0.7157
94 T A -1.7344
95 K A -2.0859
96 D A -1.5958
97 Q A -1.3336
98 L A -0.7738
99 K A -2.4150
100 D A -2.8658
101 G A -1.9576
102 T A -1.6741
103 Y A 0.0000
104 T A -0.8117
105 V A 0.0000
106 F A 0.0000
107 K A -1.9136
108 H A -1.7914
109 E A -2.6639
110 R A -2.5183
111 K A -1.7778
112 S A -1.4726
113 F A -0.9467
114 N A -1.5236
115 N A -0.9074
116 L A 0.2715
117 R A -0.5685
118 S A -0.7283
119 D A -1.6896
120 I A 0.0000
121 S A -0.7503
122 A A 0.0000
123 F A 0.0000
124 D A -1.6090
125 A A -1.0360
126 N A -1.7727
127 N A -1.3396
128 A A -0.9405
129 H A -0.8777
130 V A 0.0000
131 Y A 0.0000
132 P A 0.0000
133 G A 0.0000
134 A A 0.0000
135 L A 0.0000
136 V A 0.0000
137 L A 0.0000
138 A A 0.0000
139 N A -1.6092
140 K A -2.1693
141 D A -1.9521
142 L A 0.0000
143 A A 0.0000
144 K A -1.4052
145 G A 0.0000
146 S A -1.0755
147 P A 0.0000
148 T A -0.6688
149 S A -0.4071
150 I A 0.0000
151 G A -0.5586
152 I A -0.2172
153 A A -0.5753
154 R A -1.0173
155 A A -0.8967
156 P A -0.8120
157 Q A 0.0000
158 T A -0.0822
159 V A 0.0000
160 S A -1.2058
161 V A 0.0000
162 D A -2.0442
163 L A 0.0000
164 P A -0.4073
165 G A -0.9560
166 L A -0.9747
167 V A 0.0936
168 D A -1.7403
169 G A -1.6519
170 K A -2.2255
171 N A -1.9018
172 K A -1.5456
173 V A 0.1976
174 V A 1.2361
175 I A 0.0000
176 N A -1.5172
177 N A -1.8835
178 P A 0.0000
179 T A -1.1216
180 K A -1.1430
181 S A -1.0085
182 S A -1.3942
183 V A 0.0000
184 T A -1.3006
185 Q A -1.9294
186 G A -0.9201
187 M A 0.0000
188 N A -2.2666
189 G A -1.7560
190 L A 0.0000
191 L A -1.3883
192 D A -2.2343
193 G A -1.9262
194 W A 0.0000
195 I A -1.0089
196 Q A -2.2859
197 R A -2.7950
198 N A -2.1036
199 S A -1.7846
200 K A -2.3343
201 Y A -1.2682
202 P A -1.4532
203 D A -2.0142
204 H A -1.1328
205 A A -0.5445
206 A A -0.4260
207 K A -0.7343
208 I A 1.2222
209 S A 0.3191
210 Y A -0.1353
211 D A -1.5873
212 E A -1.3222
213 T A -0.7941
214 M A -0.2644
215 V A 0.0000
216 T A -0.4288
217 S A -0.9019
218 K A -1.3244
219 R A -1.4915
220 Q A 0.0000
221 L A 0.0000
222 E A 0.0000
223 A A -1.1012
224 K A -1.5395
225 L A 0.0000
226 G A 0.0000
227 L A -0.9620
228 G A 0.0000
229 F A 0.0000
230 E A -2.0731
231 K A -2.1161
232 V A 0.0000
233 S A 0.0000
234 A A -1.5016
235 K A -1.3374
236 L A 0.0000
237 N A -1.4580
238 V A -1.2783
239 D A -1.9070
240 F A -1.8464
241 D A -3.0892
242 A A 0.0000
243 I A 0.0000
244 H A -3.0558
245 K A -3.5299
246 R A -2.9830
247 E A -3.3471
248 R A -2.3108
249 Q A -1.4349
250 V A 0.0000
251 A A 0.0000
252 I A 0.0000
253 A A 0.0000
254 S A 0.0000
255 F A 0.0000
256 K A 0.0293
257 Q A 0.0000
258 I A 0.1156
259 Y A 0.0000
260 Y A 0.0000
261 T A -0.5105
262 A A 0.0000
263 S A -0.8304
264 V A -0.6612
265 D A -1.8741
266 T A -1.0295
267 P A 0.0000
268 T A -0.6154
269 S A -0.9087
270 P A 0.0000
271 H A -1.2018
272 S A -0.5595
273 V A 0.0000
274 F A 0.0000
275 G A -0.9550
276 P A -1.3403
277 N A -1.8199
278 V A 0.0000
279 T A -1.6908
280 A A 0.0000
281 Q A -2.6998
282 D A -2.5465
283 L A 0.0000
284 K A -3.4826
285 D A -3.5173
286 R A -2.6023
287 G A -2.3165
288 V A 0.0000
289 N A -2.5451
290 N A -2.9220
291 K A -2.8713
292 N A -1.7442
293 P A 0.0000
294 L A 0.0000
295 G A 0.0000
296 Y A 0.0000
297 I A 0.0000
298 S A -0.3239
299 S A -0.4687
300 V A 0.0000
301 S A -0.2975
302 Y A 0.2125
303 G A 0.0000
304 R A 0.0000
305 Q A 0.0000
306 I A 0.0000
307 F A 0.0000
308 V A 0.0000
309 K A 0.0000
310 L A 0.0000
311 E A 0.0000
312 T A 0.0000
313 T A -1.3937
314 S A -1.6651
315 T A -0.9687
316 S A -1.5783
317 N A -1.9992
318 D A -2.2552
319 V A 0.0000
320 Q A -1.7892
321 A A -1.1166
322 A A 0.0000
323 F A 0.0000
324 S A -1.1054
325 G A -1.0142
326 L A 0.0000
327 F A 0.0000
328 K A -2.3148
329 A A -1.9384
330 K A -2.7875
331 F A 0.0000
332 G A -2.1843
333 N A -1.6883
334 L A -1.2999
335 S A -1.2918
336 T A -1.7857
337 E A -2.6628
338 F A -1.9262
339 K A -2.7766
340 T A -2.3392
341 K A -2.9453
342 Y A 0.0000
343 A A -2.4313
344 D A -2.9719
345 I A 0.0000
346 L A -2.1956
347 N A -2.9900
348 K A -2.9724
349 T A 0.0000
350 R A -1.9682
351 A A 0.0000
352 T A 0.0000
353 V A 0.0000
354 Y A 0.0000
355 V A 0.0000
356 V A 0.0000
357 G A 0.0000
358 G A -0.7320
359 S A -0.9808
360 A A -1.3575
361 R A -2.2610
362 G A -1.5798
363 G A -0.9837
364 V A -0.1949
365 E A -0.8307
366 V A 0.3822
367 A A 0.1542
368 T A -0.4524
369 G A -1.3624
370 N A -2.6206
371 I A 0.0000
372 D A -2.6027
373 A A -1.7573
374 L A 0.0000
375 K A -2.9379
376 K A -3.2163
377 I A -2.2065
378 I A 0.0000
379 K A -3.5887
380 E A -3.3034
381 E A -2.0798
382 S A -1.7560
383 T A -1.0240
384 F A -0.4211
385 S A -0.8829
386 T A -0.8080
387 K A -1.6540
388 V A -0.7198
389 P A -0.5033
390 A A -0.0666
391 V A -0.1159
392 P A 0.0000
393 V A 0.0000
394 S A 0.0000
395 Y A 0.0000
396 A A -0.5864
397 V A 0.0000
398 N A -0.6051
399 F A 0.0000
400 L A 0.0000
401 K A -2.2163
402 D A -2.3552
403 N A -1.5113
404 Q A -1.3991
405 L A -0.3044
406 A A 0.0000
407 A A -0.3026
408 V A 0.0000
409 R A -0.9406
410 S A 0.0000
411 S A -1.5096
412 G A -1.7412
413 D A -1.7972
414 Y A 0.0000
415 I A -1.1590
416 E A -1.4351
417 T A -1.2831
418 T A -1.0226
419 A A -0.8587
420 T A -0.6350
421 T A 0.0000
422 Y A -0.4287
423 K A -1.6843
424 S A -1.2652
425 G A 0.0000
426 E A -0.9987
427 I A 0.0000
428 T A -1.3524
429 F A 0.0000
430 R A -1.9468
431 H A 0.0000
432 G A -0.8855
433 G A 0.0000
434 G A -0.4466
435 Y A 0.0000
436 V A 0.7919
437 A A 0.0000
438 K A 0.2647
439 F A 0.0000
440 R A -0.7841
441 L A 0.0000
442 K A -1.5401
443 W A -1.6629
444 D A -1.5825
445 E A -1.2367
446 I A 0.0000
447 S A -1.2036
448 Y A -1.8012
449 D A -1.5655
450 P A -1.4514
451 Q A -2.0735
452 G A -2.0821
453 K A -2.9627
454 E A -2.8858
455 I A -1.1735
456 R A -2.3216
457 T A -1.3645
458 P A -1.3455
459 K A -1.3327
460 T A -0.9055
461 W A 0.0000
462 S A -0.3067
463 G A 0.0000
464 N A -0.1947
465 W A 0.3797
466 V A 1.0023
467 G A 0.3001
468 R A -0.2531
469 T A -0.3656
470 A A -0.5559
471 G A -1.0097
472 F A -1.3300
473 R A -2.5372
474 E A -1.7937
475 T A -1.2856
476 I A 0.0000
477 Q A -1.5216
478 L A 0.0000
479 P A -0.7275
480 A A 0.0000
481 N A 0.0000
482 A A 0.0000
483 R A -1.3889
484 N A -2.1312
485 I A 0.0000
486 H A -2.2655
487 V A 0.0000
488 E A -1.4771
489 A A 0.0000
490 G A 0.0000
491 E A 0.0000
492 A A 0.3452
493 T A 0.4937
494 G A -0.0177
495 L A 0.4165
496 A A 0.3166
497 W A 0.5174
498 D A -0.8085
499 P A -0.1827
500 W A 0.6043
501 W A 0.9160
502 T A 0.3360
503 V A 0.2936
504 I A 0.0000
505 N A -2.1346
506 K A -2.5027
507 K A -3.2759
508 N A -2.5991
509 L A 0.0000
510 P A -0.7546
511 L A -0.3761
512 V A -0.2723
513 P A -0.9675
514 H A -0.8597
515 R A 0.0000
516 E A -1.3056
517 I A 0.0000
518 V A 0.0000
519 L A 0.0000
520 K A -0.7261
521 G A -0.3782
522 T A -0.1432
523 T A 0.4025
524 L A 0.8942
525 N A -0.5209
526 P A 0.1089
527 W A 0.4986
528 V A 0.0022
529 E A -1.1477
530 D A -1.1988
531 N A -1.1787
532 V A -0.2742
533 K A -1.3835
534 S A -0.7328
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Laboratory of Theory of Biopolymers 2018