Project name: 27f1bc956f74fed

Status: done

Started: 2024-06-12 05:01:19
Settings
Chain sequence(s) A: MSGPRSIRGVLATDTQLGAGNVIERLLDHGVEHDEPTLTFDTRTDAQPAWQTLSLGELDRCIARRAGWLHAHGIGRRDVVAVCSAHAPDYVLTFFAANRLGAIPAFVNNRLDEGTGVAYLRHIKPTAILADPAHRTVWSPYDLGASRLYAVEDLADEHPEAQIPPYRHRADDPVVLTHSSGTTGMPKAVISTHASLFAGLRHWLRRPRAQGSERMLSVLPMHNSMLAAVLSALCNRSQFLQLSSQSGRRALEAIERWRPSGVYGFPGTWVEILALSPSHDQLRSVRAWWNTGDSAHEAHIRRLIGFGRHDEATSRGRRTVDGSSFVDGFGSSEMGHSQFSIIHRPDTDHYNRCIGRPHSFAEVRVLGGDGIPVPDGSVGQLAVRSPTLFAGYWNDSARSYRSHHDGFYLTGDFGYRDGAGYYYHVDRTADAIQTATGTRIYTTLVEEQILARCPGLLDCTVVASDVDGEPHTEILLTLRPEAQCDPELDYETHILGLLDAAVARTVKNVRIAGSRIPTGATGKVRKFQLRV
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]                                                (00:00:01)
[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]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:04:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:20)
Show buried residues

Minimal score value
-3.7114
Maximal score value
1.4235
Average score
-0.7844
Total score value
-416.5133

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 0.7883
2 S A -0.3228
3 G A -0.9224
4 P A -1.2900
5 R A -2.1798
6 S A -1.2066
7 I A -0.5728
8 R A -1.3354
9 G A -1.3091
10 V A -0.6136
11 L A 0.0000
12 A A 0.0000
13 T A -0.5505
14 D A 0.0000
15 T A -0.6396
16 Q A -1.7961
17 L A 0.0000
18 G A -0.9677
19 A A 0.0000
20 G A 0.0000
21 N A -0.8548
22 V A 0.0000
23 I A 0.0000
24 E A -0.9077
25 R A -1.2627
26 L A 0.0000
27 L A -1.4970
28 D A -2.2385
29 H A -1.4700
30 G A -1.6240
31 V A -1.9342
32 E A -3.3358
33 H A -3.1298
34 D A -3.3656
35 E A -2.7466
36 P A -1.9240
37 T A 0.0000
38 L A 0.0000
39 T A 0.0000
40 F A 0.0000
41 D A 0.0000
42 T A -1.1610
43 R A -2.1516
44 T A 0.0000
45 D A 0.0000
46 A A -0.9945
47 Q A -1.0857
48 P A -1.2419
49 A A -1.1072
50 W A -0.5923
51 Q A -1.2840
52 T A -0.8804
53 L A 0.0000
54 S A -2.1053
55 L A 0.0000
56 G A 0.0000
57 E A -1.9979
58 L A 0.0000
59 D A -1.4860
60 R A -2.6425
61 C A -1.3300
62 I A 0.0000
63 A A -1.5679
64 R A 0.0000
65 R A 0.0000
66 A A 0.0000
67 G A 0.0000
68 W A 0.0000
69 L A 0.0000
70 H A -1.2681
71 A A -0.7030
72 H A -0.9231
73 G A -1.1770
74 I A 0.0000
75 G A -1.8695
76 R A -2.9018
77 R A -2.8132
78 D A -2.0546
79 V A 0.0000
80 V A 0.0000
81 A A 0.0000
82 V A 0.0000
83 C A 0.0000
84 S A 0.0000
85 A A -0.5565
86 H A -0.8303
87 A A 0.0000
88 P A 0.0000
89 D A 0.0000
90 Y A 0.0000
91 V A 0.0000
92 L A 0.0000
93 T A 0.0000
94 F A 0.0000
95 F A 0.0000
96 A A 0.0000
97 A A 0.0000
98 N A 0.0000
99 R A 0.0000
100 L A 0.0000
101 G A 0.0000
102 A A 0.0000
103 I A 0.0000
104 P A 0.0000
105 A A 0.0000
106 F A 0.0000
107 V A 0.0000
108 N A 0.0000
109 N A -1.4594
110 R A -2.5355
111 L A -2.0398
112 D A -2.9469
113 E A -2.3958
114 G A -1.5518
115 T A -1.3326
116 G A 0.0000
117 V A 0.0000
118 A A -1.0236
119 Y A 0.0000
120 L A 0.0000
121 R A -2.1885
122 H A -1.7635
123 I A 0.0000
124 K A -2.4524
125 P A 0.0000
126 T A -1.0074
127 A A 0.0000
128 I A 0.0000
129 L A 0.0000
130 A A 0.0000
131 D A 0.0000
132 P A -0.4717
133 A A -0.1164
134 H A -0.3636
135 R A -0.3132
136 T A -0.1373
137 V A 0.1516
138 W A 0.0000
139 S A -0.3548
140 P A -0.4229
141 Y A -0.6285
142 D A -1.8810
143 L A -1.5807
144 G A -1.5421
145 A A -0.9937
146 S A -1.1993
147 R A -0.6783
148 L A 0.0711
149 Y A -0.2701
150 A A -0.6635
151 V A 0.0000
152 E A -2.0651
153 D A -2.4432
154 L A 0.0000
155 A A -2.0089
156 D A -3.3239
157 E A -3.2626
158 H A -2.3693
159 P A -2.0783
160 E A -2.8989
161 A A -1.6165
162 Q A -1.8537
163 I A -0.7872
164 P A -0.6213
165 P A -0.7014
166 Y A -1.1812
167 R A -2.4103
168 H A -2.4114
169 R A -3.0347
170 A A -2.1453
171 D A -2.3848
172 D A 0.0000
173 P A -0.9114
174 V A 0.0000
175 V A 0.0000
176 L A 0.0000
177 T A 0.0000
178 H A 0.0000
179 S A -0.1347
180 S A 0.0000
181 G A 0.0000
182 T A -0.1354
183 T A -0.0148
184 G A -0.0047
185 M A 0.4297
186 P A 0.0000
187 K A -0.6511
188 A A 0.0000
189 V A 0.0000
190 I A 0.2558
191 S A 0.0000
192 T A 0.0000
193 H A 0.0000
194 A A -0.8981
195 S A 0.0000
196 L A 0.0000
197 F A 0.0000
198 A A -0.2143
199 G A 0.0000
200 L A 0.0000
201 R A -1.0632
202 H A -1.1194
203 W A -1.2830
204 L A 0.0000
205 R A -2.7730
206 R A -2.5769
207 P A -2.0818
208 R A -2.6918
209 A A -1.4184
210 Q A -1.3629
211 G A 0.0000
212 S A -1.2991
213 E A -1.5250
214 R A -1.5135
215 M A 0.0000
216 L A 0.0000
217 S A 0.0000
218 V A 0.0000
219 L A 0.0000
220 P A 0.0000
221 M A 0.0000
222 H A 0.0000
223 N A 0.0000
224 S A -0.0851
225 M A 0.0000
226 L A 0.0000
227 A A -0.0598
228 A A 0.0000
229 V A 0.0000
230 L A 0.0000
231 S A -0.1926
232 A A 0.0000
233 L A 0.0000
234 C A 0.0000
235 N A -1.0671
236 R A -1.0312
237 S A -1.3891
238 Q A -1.6081
239 F A 0.0000
240 L A 0.0000
241 Q A 0.0000
242 L A 0.0000
243 S A -0.4037
244 S A -0.8989
245 Q A -0.9731
246 S A -1.6800
247 G A 0.0000
248 R A -3.0706
249 R A -2.8749
250 A A 0.0000
251 L A 0.0000
252 E A -3.7114
253 A A 0.0000
254 I A 0.0000
255 E A -3.5935
256 R A -3.2854
257 W A -2.2219
258 R A -3.0770
259 P A 0.0000
260 S A -1.3726
261 G A 0.0000
262 V A 0.0000
263 Y A 0.3492
264 G A 0.0000
265 F A 0.0000
266 P A 0.0000
267 G A -0.7645
268 T A 0.0000
269 W A 0.0000
270 V A -0.6489
271 E A -1.7406
272 I A 0.0000
273 L A -0.7197
274 A A -0.8673
275 L A -0.6475
276 S A -0.6067
277 P A 0.0000
278 S A -1.2403
279 H A -2.2559
280 D A -2.7362
281 Q A -2.7714
282 L A 0.0000
283 R A -2.8231
284 S A -1.9823
285 V A 0.0000
286 R A -1.4273
287 A A 0.0000
288 W A 0.0000
289 W A 0.4536
290 N A 0.0000
291 T A -0.1689
292 G A -0.4389
293 D A -0.6943
294 S A -0.3590
295 A A 0.0000
296 H A 0.0000
297 E A -1.2798
298 A A -1.1946
299 H A 0.0000
300 I A 0.0000
301 R A -2.2380
302 R A -2.2717
303 L A 0.0000
304 I A 0.0000
305 G A -1.7173
306 F A 0.0000
307 G A 0.0000
308 R A -2.1017
309 H A -2.1192
310 D A -2.3270
311 E A -2.1096
312 A A -1.9796
313 T A -1.9730
314 S A -1.5414
315 R A -2.7393
316 G A -2.7134
317 R A -3.5895
318 R A -3.3320
319 T A -2.1567
320 V A -1.7386
321 D A -2.3342
322 G A 0.0000
323 S A 0.0000
324 S A -0.6076
325 F A 0.0000
326 V A 0.7730
327 D A 0.3224
328 G A 0.0000
329 F A -0.1902
330 G A -0.2183
331 S A -0.2230
332 S A 0.0000
333 E A 0.0000
334 M A 0.0000
335 G A 0.0000
336 H A -0.2547
337 S A -0.1917
338 Q A 0.0000
339 F A 0.0000
340 S A -0.1052
341 I A 0.0000
342 I A 1.4235
343 H A 0.0000
344 R A -1.5253
345 P A -2.3797
346 D A -2.5699
347 T A -2.0123
348 D A -2.7792
349 H A -1.5241
350 Y A 0.0000
351 N A -1.4653
352 R A 0.0000
353 C A 0.0000
354 I A 0.0000
355 G A 0.0000
356 R A -1.5502
357 P A -1.0513
358 H A -0.8197
359 S A -0.6518
360 F A -0.5883
361 A A -1.3028
362 E A -2.0018
363 V A 0.0000
364 R A -1.1530
365 V A 0.0000
366 L A 0.0000
367 G A -0.4085
368 G A -1.0579
369 D A -1.4336
370 G A -0.6033
371 I A 0.9807
372 P A 0.1376
373 V A -0.1742
374 P A -0.7999
375 D A -1.9330
376 G A -1.4236
377 S A -0.6900
378 V A -0.1684
379 G A 0.0000
380 Q A -0.4665
381 L A 0.0000
382 A A 0.0000
383 V A 0.0000
384 R A -2.5131
385 S A -1.2598
386 P A -0.6373
387 T A 0.0000
388 L A -0.2327
389 F A 0.0000
390 A A -0.0991
391 G A 0.0000
392 Y A 0.0000
393 W A -0.9439
394 N A -1.8850
395 D A -1.3188
396 S A -0.9771
397 A A -0.9895
398 R A -1.8592
399 S A -0.8822
400 Y A -0.2490
401 R A -1.8172
402 S A -1.0167
403 H A -1.4145
404 H A -1.4296
405 D A -2.0362
406 G A -1.4268
407 F A -1.5395
408 Y A 0.0000
409 L A -0.7320
410 T A -0.1155
411 G A -0.3099
412 D A -0.3232
413 F A 0.0863
414 G A 0.0000
415 Y A -0.6459
416 R A -1.7298
417 D A -1.4487
418 G A -1.2331
419 A A -0.6823
420 G A -0.9245
421 Y A -0.8354
422 Y A 0.0000
423 Y A 0.0000
424 H A 0.0000
425 V A 0.0000
426 D A 0.0000
427 R A -0.3757
428 T A -0.2202
429 A A 0.0245
430 D A 0.0000
431 A A -0.3616
432 I A -1.2535
433 Q A -2.0929
434 T A -1.5665
435 A A -0.8780
436 T A -0.5329
437 G A -0.9035
438 T A -0.9385
439 R A -1.3770
440 I A 0.0000
441 Y A -0.1265
442 T A 0.0000
443 T A 0.0000
444 L A 0.0087
445 V A 0.0000
446 E A 0.0000
447 E A 0.0000
448 Q A -1.1028
449 I A 0.0000
450 L A 0.0000
451 A A -1.3530
452 R A -1.9327
453 C A 0.0000
454 P A -0.8471
455 G A -1.1858
456 L A 0.0000
457 L A -0.5977
458 D A -0.5444
459 C A 0.0000
460 T A 0.0000
461 V A 0.0000
462 V A 0.0000
463 A A 0.0000
464 S A 0.0000
465 D A -2.6046
466 V A -1.7380
467 D A -2.7480
468 G A -2.6094
469 E A -2.8429
470 P A 0.0000
471 H A -1.4690
472 T A 0.0000
473 E A -0.7874
474 I A 0.0000
475 L A 0.0000
476 L A 0.0000
477 T A -0.3691
478 L A -0.4705
479 R A -1.4289
480 P A -1.5580
481 E A -2.4135
482 A A -1.9953
483 Q A -2.2901
484 C A -1.5767
485 D A -2.6176
486 P A -2.1330
487 E A -2.5632
488 L A -1.7785
489 D A -2.4821
490 Y A -1.5179
491 E A -1.6829
492 T A -0.9011
493 H A -0.9686
494 I A 0.0000
495 L A -0.3722
496 G A -0.4768
497 L A -0.3896
498 L A 0.0000
499 D A -1.8671
500 A A -1.1501
501 A A -1.0984
502 V A -0.9931
503 A A -1.1332
504 R A -2.0074
505 T A 0.0000
506 V A -0.9176
507 K A -1.2662
508 N A -1.3811
509 V A -1.1723
510 R A -1.3325
511 I A 0.2773
512 A A 0.0000
513 G A -0.8456
514 S A -1.0796
515 R A -1.7976
516 I A -0.8453
517 P A -0.5946
518 T A -0.5535
519 G A -0.8784
520 A A 0.0000
521 T A 0.0000
522 G A -0.8625
523 K A -0.4335
524 V A 0.0290
525 R A -0.2750
526 K A 0.0000
527 F A 0.4888
528 Q A -0.5347
529 L A 0.1458
530 R A 0.1238
531 V A 1.2449
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Laboratory of Theory of Biopolymers 2018