Project name: 772b5413c1284ff

Status: done

Started: 2024-06-12 05:08:17
Settings
Chain sequence(s) A: MPAPPKPIRDLLAEDESLGAGNVIERLRELGVPDDTPTLTFDTPVGDIPAGKTLTLGELDREIQRRASWLHSQGIGPGDVVAVCSRHAPDYVLTFFAANRLGAIPAFVNPDLDEETAVAYLRHIQPKAILADAEHLRLWAPYDLGDTRLYAIEDTYADVPLKDIPPYRHRADDPVVLTHSSGTTGMPKAVISTHRSLFAGLREELKKPPPEGSERMLSVLPMHNSMLAAVLSALCNRSQFLQLSSQSGEEALKAIEEWKPTGVYGFPGTWVEILALNPTKEQLSSVQAWWNTGDSAHEAHIKELISYGKRTEKTPDGERVVDGSSFVDGFGSSEMGHSQFSIIHRPDTDHYNRCIGRPHSFAEVRVLGPDGEEVPAGEVGQLAVRSPTLFAGYWNDSARSYRSHHDGFYLTGDFGYRDEDGYYYHVDRTADAVTRRDGTTIYTTLVEEQILRNEPGLLDCTVVASDVDGEPHTEILLTLRPDYAPDPNLDWEARILSLLPPEVAATVRRVEFAGDRIPTGATGKVRKFQLRV
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
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             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:04:42)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:46)
Show buried residues

Minimal score value
-3.7348
Maximal score value
1.7158
Average score
-0.8303
Total score value
-441.7307

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 0.9066
2 P A 0.1775
3 A A -0.2095
4 P A -0.6687
5 P A -1.0678
6 K A -1.8218
7 P A -1.1388
8 I A -0.5774
9 R A -1.8508
10 D A -2.2785
11 L A -1.2765
12 L A 0.0000
13 A A 0.0000
14 E A -2.8086
15 D A -2.0846
16 E A -2.6238
17 S A -2.0198
18 L A 0.0000
19 G A 0.0000
20 A A 0.0000
21 G A 0.0000
22 N A -0.7037
23 V A 0.0000
24 I A 0.0000
25 E A -1.2522
26 R A -1.4053
27 L A 0.0000
28 R A -2.0950
29 E A -2.3517
30 L A -0.9106
31 G A -1.2367
32 V A -1.2798
33 P A -1.5761
34 D A -2.0029
35 D A -2.3119
36 T A 0.0000
37 P A -1.4442
38 T A 0.0000
39 L A 0.0000
40 T A 0.0000
41 F A 0.0000
42 D A -1.4136
43 T A -1.0001
44 P A -1.2303
45 V A 0.0000
46 G A -1.4288
47 D A -1.9834
48 I A 0.0000
49 P A -1.3303
50 A A -1.2065
51 G A -1.2171
52 K A -1.3462
53 T A -0.9540
54 L A 0.0000
55 T A -1.4006
56 L A 0.0000
57 G A 0.0000
58 E A -1.5274
59 L A 0.0000
60 D A -1.4609
61 R A -1.8609
62 E A 0.0000
63 I A 0.0000
64 Q A -1.0770
65 R A -0.9281
66 R A 0.0000
67 A A 0.0000
68 S A 0.0000
69 W A 0.0000
70 L A 0.0000
71 H A -1.0264
72 S A -0.8133
73 Q A -1.0434
74 G A -1.0522
75 I A 0.0000
76 G A -0.7162
77 P A -0.4767
78 G A -0.8876
79 D A -1.0625
80 V A 0.0000
81 V A 0.0000
82 A A 0.0000
83 V A 0.0000
84 C A 0.0000
85 S A 0.0000
86 R A -1.5000
87 H A -1.0419
88 A A 0.0000
89 P A 0.0000
90 D A 0.0000
91 Y A 0.0000
92 V A 0.0000
93 L A 0.0000
94 T A 0.0000
95 F A 0.0000
96 F A 0.0000
97 A A 0.0000
98 A A 0.0000
99 N A 0.0000
100 R A 0.0000
101 L A 0.0000
102 G A 0.0000
103 A A 0.0000
104 I A 0.0000
105 P A 0.0000
106 A A 0.0000
107 F A 0.0000
108 V A 0.0000
109 N A 0.0000
110 P A -1.5537
111 D A -2.4232
112 L A -1.9322
113 D A -2.8010
114 E A -2.3292
115 E A -2.5477
116 T A -1.5212
117 A A 0.0000
118 V A 0.0000
119 A A -1.1154
120 Y A 0.0000
121 L A 0.0000
122 R A -2.1511
123 H A -1.6986
124 I A 0.0000
125 Q A -2.4775
126 P A 0.0000
127 K A -2.2598
128 A A 0.0000
129 I A 0.0000
130 L A 0.0000
131 A A 0.0000
132 D A 0.0000
133 A A -1.0422
134 E A -1.3379
135 H A 0.0000
136 L A -0.6308
137 R A -1.7488
138 L A -0.5660
139 W A 0.0000
140 A A -0.4886
141 P A -0.5626
142 Y A -0.4840
143 D A -2.0953
144 L A -2.1908
145 G A -2.5263
146 D A -3.0194
147 T A -2.7802
148 R A -2.3837
149 L A -0.6618
150 Y A -0.6110
151 A A -0.8742
152 I A 0.0000
153 E A -2.3963
154 D A -2.3516
155 T A 0.0000
156 Y A -1.4760
157 A A -1.5936
158 D A -1.7061
159 V A -0.6679
160 P A -0.3128
161 L A 0.0932
162 K A -0.8400
163 D A -1.6986
164 I A -0.7076
165 P A -0.7746
166 P A -0.6651
167 Y A -0.4849
168 R A -2.0463
169 H A -2.1526
170 R A -3.1138
171 A A -2.8899
172 D A -2.9503
173 D A -2.0277
174 P A -1.0636
175 V A 0.0000
176 V A 0.0000
177 L A 0.0000
178 T A 0.0000
179 H A 0.0000
180 S A -0.1461
181 S A -0.2594
182 G A 0.0000
183 T A -0.1164
184 T A -0.0479
185 G A 0.0518
186 M A 0.4583
187 P A 0.0000
188 K A -0.6224
189 A A 0.0000
190 V A 0.0000
191 I A 0.2037
192 S A 0.0000
193 T A 0.0000
194 H A 0.0000
195 R A -2.7035
196 S A 0.0000
197 L A 0.0000
198 F A 0.0000
199 A A -0.7954
200 G A 0.0000
201 L A 0.0000
202 R A -2.0718
203 E A -1.6812
204 E A -1.9995
205 L A 0.0000
206 K A -3.3669
207 K A -3.0142
208 P A -1.6910
209 P A -1.5839
210 P A -1.1064
211 E A -1.0114
212 G A 0.0000
213 S A -1.6640
214 E A -2.7866
215 R A -2.2589
216 M A 0.0000
217 L A 0.0000
218 S A 0.0000
219 V A 0.0000
220 L A 0.0000
221 P A 0.0000
222 M A 0.0000
223 H A 0.0000
224 N A 0.0000
225 S A -0.1364
226 M A 0.0000
227 L A 0.0000
228 A A -0.0755
229 A A 0.0000
230 V A 0.0000
231 L A 0.0000
232 S A -0.4433
233 A A 0.0000
234 L A 0.0000
235 C A 0.0000
236 N A -1.4601
237 R A -2.1750
238 S A -2.2171
239 Q A -2.2810
240 F A 0.0000
241 L A 0.0000
242 Q A 0.0000
243 L A 0.0000
244 S A -0.9141
245 S A -1.2280
246 Q A -1.0128
247 S A -1.6626
248 G A 0.0000
249 E A -2.6940
250 E A -3.2947
251 A A 0.0000
252 L A 0.0000
253 K A -3.7348
254 A A -2.8648
255 I A 0.0000
256 E A -3.6030
257 E A -3.2391
258 W A -2.1972
259 K A -2.8041
260 P A 0.0000
261 T A -1.3752
262 G A 0.0000
263 V A 0.0000
264 Y A 0.3065
265 G A 0.0000
266 F A 0.0000
267 P A 0.0000
268 G A -0.7332
269 T A 0.0000
270 W A 0.0000
271 V A -0.3419
272 E A -1.2542
273 I A 0.0000
274 L A 0.0000
275 A A -0.8639
276 L A -0.5038
277 N A -1.5463
278 P A 0.0000
279 T A -1.7619
280 K A -3.0679
281 E A -3.0004
282 Q A -2.8467
283 L A 0.0000
284 S A -2.2507
285 S A -1.5694
286 V A 0.0000
287 Q A -0.6218
288 A A 0.0000
289 W A 0.0000
290 W A 0.4626
291 N A 0.0000
292 T A -0.1847
293 G A -0.4852
294 D A -0.6929
295 S A -0.3378
296 A A 0.0000
297 H A 0.0000
298 E A -1.2026
299 A A -0.9221
300 H A 0.0000
301 I A 0.0000
302 K A -1.4130
303 E A -0.8143
304 L A 0.0000
305 I A 0.0000
306 S A -1.1899
307 Y A 0.0000
308 G A -1.6412
309 K A -1.1166
310 R A 0.0000
311 T A -1.3657
312 E A -2.2436
313 K A -3.3040
314 T A -2.6862
315 P A -1.8589
316 D A -2.9568
317 G A -3.0842
318 E A -3.6780
319 R A -2.6735
320 V A -0.3068
321 V A -0.7507
322 D A -1.8778
323 G A 0.0000
324 S A 0.0000
325 S A 0.0000
326 F A 0.0000
327 V A 0.9140
328 D A 0.3758
329 G A 0.0000
330 F A -0.1660
331 G A -0.2660
332 S A -0.2663
333 S A -0.1980
334 E A 0.0000
335 M A 0.0000
336 G A -0.2049
337 H A -0.3733
338 S A -0.2572
339 Q A 0.0000
340 F A 0.0000
341 S A -0.0170
342 I A 0.0000
343 I A 1.7158
344 H A 0.0000
345 R A -1.0129
346 P A -1.9112
347 D A -2.3902
348 T A -1.8308
349 D A -2.7252
350 H A -1.5205
351 Y A 0.0000
352 N A -1.5903
353 R A 0.0000
354 C A 0.0000
355 I A 0.0000
356 G A 0.0000
357 R A -1.5393
358 P A -1.1004
359 H A -0.8881
360 S A -0.7181
361 F A -0.6943
362 A A -1.5901
363 E A -2.5366
364 V A 0.0000
365 R A -1.5514
366 V A 0.0000
367 L A 0.0000
368 G A -2.0768
369 P A -1.7534
370 D A -2.7538
371 G A -2.6751
372 E A -3.5219
373 E A -3.1875
374 V A -1.9731
375 P A -1.5494
376 A A -1.8383
377 G A -1.6249
378 E A -1.8063
379 V A -0.4647
380 G A 0.0000
381 Q A -0.4791
382 L A 0.0000
383 A A 0.0000
384 V A 0.0000
385 R A -2.6652
386 S A -1.4084
387 P A -0.9791
388 T A 0.0000
389 L A -0.4578
390 F A 0.0000
391 A A -0.1423
392 G A 0.0000
393 Y A 0.0000
394 W A -0.8708
395 N A -1.7925
396 D A -1.2410
397 S A -0.9055
398 A A -0.9175
399 R A -1.7433
400 S A -0.8289
401 Y A -0.2243
402 R A -1.7977
403 S A -1.0306
404 H A -1.5073
405 H A -1.5485
406 D A -2.4712
407 G A -1.4490
408 F A -1.6119
409 Y A 0.0000
410 L A -0.6861
411 T A -0.0675
412 G A -0.2221
413 D A 0.0000
414 F A 0.2270
415 G A 0.0000
416 Y A -0.4751
417 R A -1.6868
418 D A -2.3540
419 E A -3.0812
420 D A -3.0027
421 G A -1.9917
422 Y A -1.3826
423 Y A 0.0000
424 Y A 0.0000
425 H A 0.0000
426 V A 0.0000
427 D A 0.0000
428 R A -0.2619
429 T A -0.1601
430 A A 0.0248
431 D A 0.0000
432 A A -0.1241
433 V A 0.0000
434 T A -1.5420
435 R A -2.7713
436 R A -3.4797
437 D A -3.1438
438 G A -2.0700
439 T A -1.4685
440 T A -0.7852
441 I A 0.0000
442 Y A 0.3108
443 T A 0.0000
444 T A 0.0000
445 L A 0.1625
446 V A 0.0000
447 E A 0.0000
448 E A 0.0000
449 Q A -0.7490
450 I A 0.0000
451 L A 0.0000
452 R A -1.4565
453 N A -1.2451
454 E A 0.0000
455 P A -0.6380
456 G A 0.0000
457 L A 0.0000
458 L A 0.0000
459 D A -0.5936
460 C A 0.0000
461 T A 0.0000
462 V A 0.0000
463 V A 0.0000
464 A A 0.0000
465 S A 0.0000
466 D A -2.2643
467 V A -1.4139
468 D A -2.5629
469 G A -2.4045
470 E A -2.7307
471 P A 0.0000
472 H A -1.3945
473 T A 0.0000
474 E A -1.5718
475 I A 0.0000
476 L A 0.0000
477 L A 0.0000
478 T A -0.2950
479 L A -0.1439
480 R A -0.9461
481 P A -1.1268
482 D A -1.8703
483 Y A -0.7856
484 A A -0.7063
485 P A -1.1319
486 D A -2.3545
487 P A -1.8312
488 N A -2.2020
489 L A -1.9605
490 D A -2.7517
491 W A 0.0000
492 E A -2.6696
493 A A -1.3083
494 R A -1.3764
495 I A 0.0000
496 L A -0.0685
497 S A -0.3146
498 L A -0.2174
499 L A 0.0000
500 P A -0.4938
501 P A -0.7575
502 E A -1.3113
503 V A 0.0000
504 A A -0.2987
505 A A -0.4148
506 T A 0.0000
507 V A -1.1559
508 R A -2.0197
509 R A -3.0696
510 V A 0.0000
511 E A -1.8132
512 F A -0.1843
513 A A 0.0000
514 G A -1.5246
515 D A -2.4248
516 R A -1.9979
517 I A -0.9261
518 P A -0.6815
519 T A -0.4564
520 G A -0.7801
521 A A 0.0000
522 T A 0.0000
523 G A -0.9347
524 K A -0.4929
525 V A 0.0045
526 R A -0.2891
527 K A 0.0000
528 F A 0.2498
529 Q A -0.6191
530 L A -0.1191
531 R A -0.0864
532 V A 1.1665
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Laboratory of Theory of Biopolymers 2018