Project name: D3_kb

Status: done

Started: 2026-03-31 17:10:53
Settings
Chain sequence(s) A: MATRRLGVGETLGALNAALGPGGPVWIKETRTRHLRSRDFLAPHRALQARFDDGQVPEHLLHALACLQGPGVAPVLRCAPTPAGLSLQLQRSAVFERVLSAVAAYATPASPASLGQRVLLHCPALRSSPCALRLSQLRTVLVADHLARALRAHGVCVRLVPAVRDPHMLTFLQQLRVDWPAASERASSHTLRSHALEELTSANDGRTLSPGILGRLCLKELVEEQGRTAGYDPNLDNCLVTEDLLSVLAELQEALWHWPEDSHPGLAGASDTGTGGCLVVHVVSCEEEFQQQKLDLLWQKLVDKAPLRQKHLICGPVKVAGAPGTLMTAPEYYEFRHTQVCKASALKHGGDLAQDPAWTEIFGVLSVATIKFEMLSTAPQSQLFLALADSSISTKGTKSGTFVMYNCARLATLFESYKCSMEQGLYPTFPPVSSLDFSLLHDEGEWLLLFNSILPFPDLLSRTAVLDCTAPGLHIAVRTEMICKFLVQLSMDFSSYYNRVHILGEPRPHLFGQMFVRLQLLRAVREVLHTGLAMLGLPPLSHI
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                                          (00:08:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:29)
Show buried residues

Minimal score value
-4.144
Maximal score value
1.3253
Average score
-0.7478
Total score value
-406.0426

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 0.8113
2 A A -0.0877
3 T A -0.9869
4 R A -2.3235
5 R A -2.1372
6 L A 0.0000
7 G A -1.4972
8 V A -0.9054
9 G A -1.5163
10 E A -2.1867
11 T A 0.0000
12 L A -0.4299
13 G A -1.0481
14 A A -0.8744
15 L A 0.0000
16 N A -0.5133
17 A A -0.3434
18 A A -0.1255
19 L A 0.0000
20 G A -0.4936
21 P A -0.7439
22 G A -0.9631
23 G A -0.9001
24 P A -0.4251
25 V A -0.2189
26 W A 0.0000
27 I A 1.0610
28 K A 0.0829
29 E A 0.0000
30 T A -1.2076
31 R A -2.8226
32 T A -2.6670
33 R A -3.3116
34 H A -2.4353
35 L A 0.0000
36 R A -3.1185
37 S A -1.5367
38 R A -1.3303
39 D A 0.0000
40 F A 0.0000
41 L A 0.2463
42 A A 0.0000
43 P A -1.0020
44 H A -2.4063
45 R A -2.7500
46 A A -1.6508
47 L A 0.0000
48 Q A -3.2104
49 A A -1.8710
50 R A -1.8603
51 F A -1.9846
52 D A -3.1084
53 D A -3.2789
54 G A -3.0701
55 Q A -2.5693
56 V A 0.0000
57 P A -1.6829
58 E A -2.5713
59 H A -2.0644
60 L A -1.0477
61 L A -1.2463
62 H A -1.6033
63 A A -0.6578
64 L A 0.0000
65 A A -0.2932
66 C A 0.2914
67 L A -0.2365
68 Q A -1.1134
69 G A -1.4310
70 P A -1.6576
71 G A 0.0000
72 V A 0.0000
73 A A 0.0000
74 P A -0.3031
75 V A 0.0000
76 L A 0.4917
77 R A -1.1419
78 C A -0.5654
79 A A -0.5745
80 P A -0.5015
81 T A -0.3757
82 P A -0.5005
83 A A -0.6681
84 G A 0.0000
85 L A 0.0000
86 S A 0.0000
87 L A 0.0000
88 Q A 0.0000
89 L A 0.0000
90 Q A -0.5561
91 R A -0.9615
92 S A -1.4238
93 A A -0.9916
94 V A 0.0000
95 F A 0.0000
96 E A -2.3722
97 R A -1.8325
98 V A 0.0000
99 L A 0.0000
100 S A -0.7714
101 A A -0.4398
102 V A -0.1954
103 A A -0.0702
104 A A -0.3224
105 Y A 0.0000
106 A A 0.0000
107 T A -0.3836
108 P A -0.7047
109 A A -0.6522
110 S A -0.1458
111 P A -0.1313
112 A A 0.3515
113 S A 0.4805
114 L A 1.1308
115 G A 0.0588
116 Q A -0.5672
117 R A -1.0598
118 V A 0.0000
119 L A 0.0000
120 L A 0.0000
121 H A 0.0000
122 C A 0.0000
123 P A 0.0000
124 A A 0.0000
125 L A 0.0000
126 R A -1.5732
127 S A -0.8013
128 S A -0.6067
129 P A 0.0000
130 C A 0.0687
131 A A 0.0722
132 L A 0.0000
133 R A -1.5274
134 L A 0.0000
135 S A 0.0000
136 Q A -0.9720
137 L A 0.0000
138 R A 0.0000
139 T A 0.0000
140 V A 0.0000
141 L A 0.0000
142 V A 0.0000
143 A A 0.0000
144 D A 0.0000
145 H A 0.0000
146 L A 0.0000
147 A A 0.0000
148 R A -1.2748
149 A A 0.0000
150 L A 0.0000
151 R A -2.0427
152 A A -1.0360
153 H A 0.0000
154 G A -0.5790
155 V A 0.0000
156 C A -1.0430
157 V A 0.0000
158 R A -0.9130
159 L A 0.0000
160 V A 0.0000
161 P A 0.0000
162 A A -1.1608
163 V A 0.0000
164 R A -2.7540
165 D A -1.6855
166 P A -1.2006
167 H A -1.3796
168 M A 0.0000
169 L A -1.0597
170 T A -1.0203
171 F A 0.0000
172 L A 0.0000
173 Q A -2.2302
174 Q A -1.5745
175 L A 0.0000
176 R A -1.8600
177 V A 0.0000
178 D A -2.2266
179 W A 0.0000
180 P A -0.6776
181 A A -0.8930
182 A A -1.5741
183 S A -1.7260
184 E A -3.0526
185 R A -3.1166
186 A A -1.9811
187 S A -1.5720
188 S A 0.0000
189 H A -1.6829
190 T A -1.0675
191 L A 0.0000
192 R A -1.9894
193 S A -1.4891
194 H A -1.6068
195 A A 0.0000
196 L A -0.9938
197 E A -2.2184
198 E A -1.8862
199 L A 0.0000
200 T A -1.3894
201 S A -1.2425
202 A A -1.6562
203 N A -2.9385
204 D A -3.3665
205 G A -2.5358
206 R A -2.7339
207 T A -1.0498
208 L A -0.2611
209 S A -0.2283
210 P A -0.4181
211 G A -0.9505
212 I A -0.2315
213 L A -0.1045
214 G A 0.0000
215 R A -1.5825
216 L A 0.0000
217 C A -1.2915
218 L A 0.0000
219 K A -3.2249
220 E A -3.5058
221 L A -2.6107
222 V A 0.0000
223 E A -4.1440
224 E A -3.8496
225 Q A -2.8420
226 G A -2.8572
227 R A -2.9149
228 T A -1.4672
229 A A -1.6173
230 G A -1.2583
231 Y A -1.2974
232 D A -1.3751
233 P A -2.0469
234 N A -2.1248
235 L A 0.0000
236 D A -2.8937
237 N A -1.9399
238 C A 0.0000
239 L A 0.1914
240 V A 0.0000
241 T A -1.1999
242 E A -2.3969
243 D A -2.3269
244 L A -0.9459
245 L A 0.0000
246 S A -1.6069
247 V A -0.7157
248 L A 0.0000
249 A A 0.0000
250 E A -1.2243
251 L A 0.0000
252 Q A -0.9310
253 E A -1.4060
254 A A 0.0000
255 L A 0.0000
256 W A -0.2994
257 H A -1.3305
258 W A 0.0000
259 P A -1.9543
260 E A -2.9311
261 D A -2.9199
262 S A -1.8259
263 H A -1.1823
264 P A -1.0266
265 G A -0.3410
266 L A 0.3799
267 A A -0.1935
268 G A -0.4696
269 A A -0.6154
270 S A -1.1296
271 D A -2.2591
272 T A -1.2620
273 G A -1.5111
274 T A -0.8869
275 G A -1.0322
276 G A -1.2824
277 C A 0.0000
278 L A 0.0000
279 V A 0.0000
280 V A 0.0000
281 H A 0.0000
282 V A 0.0000
283 V A 0.0000
284 S A 0.0000
285 C A -0.7718
286 E A -1.7694
287 E A -1.2278
288 E A -0.7923
289 F A -0.4569
290 Q A -1.1403
291 Q A 0.0000
292 Q A 0.0000
293 K A -0.7141
294 L A 0.0000
295 D A 0.0000
296 L A 0.0000
297 L A 0.0000
298 W A 0.0000
299 Q A -0.8687
300 K A -1.1631
301 L A 0.0000
302 V A 0.0000
303 D A -2.6097
304 K A -2.2466
305 A A -1.1558
306 P A 0.0000
307 L A 0.6940
308 R A -0.2432
309 Q A 0.0000
310 K A 0.0000
311 H A 0.0000
312 L A 0.0000
313 I A -0.3853
314 C A 0.0000
315 G A 0.0000
316 P A -0.7217
317 V A 0.0000
318 K A -0.4523
319 V A 0.2822
320 A A 0.1788
321 G A -0.3998
322 A A -0.3350
323 P A -0.5372
324 G A -0.3230
325 T A 0.2901
326 L A 0.8232
327 M A 0.1094
328 T A -0.6189
329 A A 0.0000
330 P A -1.3904
331 E A -2.1514
332 Y A 0.0000
333 Y A 0.0000
334 E A -2.2829
335 F A -0.8733
336 R A 0.0000
337 H A -1.0473
338 T A -0.6972
339 Q A 0.0000
340 V A 0.0000
341 C A -0.2661
342 K A -0.8915
343 A A -0.6404
344 S A 0.0000
345 A A -0.7587
346 L A 0.2191
347 K A -1.4505
348 H A -1.2462
349 G A -1.1832
350 G A -1.6331
351 D A -2.4421
352 L A -1.4763
353 A A -1.5808
354 Q A -2.0696
355 D A -1.9742
356 P A -1.2836
357 A A -0.9141
358 W A -0.8585
359 T A -1.2465
360 E A -1.8430
361 I A -0.6926
362 F A 0.0000
363 G A -1.0669
364 V A 0.0000
365 L A 0.0000
366 S A 0.0000
367 V A 0.0000
368 A A 0.0000
369 T A 0.0000
370 I A 0.0000
371 K A 0.0000
372 F A 0.0000
373 E A -0.2757
374 M A 0.0000
375 L A 0.0000
376 S A -0.8271
377 T A -0.4964
378 A A -0.7061
379 P A 0.0000
380 Q A -0.9608
381 S A -0.6689
382 Q A -0.9068
383 L A 0.0000
384 F A 1.3253
385 L A 0.0000
386 A A 0.2008
387 L A 0.1603
388 A A -0.6999
389 D A -1.7369
390 S A -1.2366
391 S A -1.1501
392 I A 0.0000
393 S A -1.2970
394 T A -1.2380
395 K A -2.0755
396 G A -1.5999
397 T A -1.5046
398 K A -2.3727
399 S A -1.3456
400 G A 0.0000
401 T A 0.0000
402 F A 0.0000
403 V A 0.0000
404 M A 0.0000
405 Y A 0.3728
406 N A 0.0000
407 C A 0.0000
408 A A 0.0000
409 R A -0.4034
410 L A 0.0000
411 A A 0.0000
412 T A -1.1270
413 L A 0.0000
414 F A -1.2806
415 E A -2.2729
416 S A -1.4035
417 Y A 0.0000
418 K A -2.5003
419 C A -1.4618
420 S A -1.0899
421 M A -1.4185
422 E A -2.4662
423 Q A -1.8915
424 G A -1.0294
425 L A -0.0835
426 Y A 0.0000
427 P A -0.3564
428 T A -0.3123
429 F A 0.2039
430 P A 0.0049
431 P A -0.1471
432 V A -0.3307
433 S A -0.7349
434 S A -0.6423
435 L A -1.1041
436 D A -2.0193
437 F A 0.0000
438 S A -1.2257
439 L A -0.6531
440 L A 0.0000
441 H A -1.3820
442 D A -1.3659
443 E A -2.1197
444 G A -1.0179
445 E A 0.0000
446 W A 0.0000
447 L A 0.0000
448 L A 0.0000
449 L A 0.0000
450 F A 0.0000
451 N A -0.5528
452 S A 0.0000
453 I A 0.0000
454 L A 0.0000
455 P A -0.6085
456 F A 0.0000
457 P A 0.0000
458 D A -2.2481
459 L A -1.3989
460 L A 0.0000
461 S A -1.1532
462 R A -1.9092
463 T A 0.0000
464 A A -0.3690
465 V A 0.6790
466 L A 0.0301
467 D A -0.8492
468 C A -0.5531
469 T A -0.5735
470 A A -0.6167
471 P A -0.6482
472 G A -0.9123
473 L A 0.0000
474 H A -0.9634
475 I A 0.0000
476 A A -0.5041
477 V A 0.0000
478 R A -1.4448
479 T A 0.0000
480 E A 0.0000
481 M A -0.9137
482 I A 0.0000
483 C A 0.0000
484 K A -1.7448
485 F A -0.7071
486 L A 0.0000
487 V A 0.0000
488 Q A -1.3731
489 L A 0.0000
490 S A 0.0000
491 M A -0.3909
492 D A -0.3497
493 F A 0.0000
494 S A -0.6802
495 S A -0.9368
496 Y A 0.0000
497 Y A -1.1510
498 N A -2.2052
499 R A -2.5358
500 V A -1.4378
501 H A -1.6211
502 I A 0.0000
503 L A -0.3809
504 G A -1.3411
505 E A -2.2197
506 P A -1.5022
507 R A -2.2966
508 P A -1.5537
509 H A -1.3634
510 L A -0.8445
511 F A -0.6283
512 G A -0.6600
513 Q A -0.5568
514 M A 0.0000
515 F A 0.0000
516 V A 0.0000
517 R A 0.0000
518 L A 0.0000
519 Q A 0.0000
520 L A 0.0000
521 L A 0.0000
522 R A -1.1585
523 A A 0.0000
524 V A 0.0000
525 R A -1.4740
526 E A -1.6295
527 V A 0.0000
528 L A 0.0000
529 H A -0.8234
530 T A -0.5312
531 G A 0.0000
532 L A 0.0000
533 A A -0.1338
534 M A 0.0000
535 L A 0.0000
536 G A 0.0000
537 L A 0.0000
538 P A -0.2511
539 P A -0.3857
540 L A 0.0000
541 S A -0.7842
542 H A -0.7555
543 I A 0.0573
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Laboratory of Theory of Biopolymers 2018