Project name: ddebbb102a063a

Status: done

Started: 2025-12-31 16:57:52
Settings
Chain sequence(s) A: MIARQQCVRGGPRGFSCGSAIVGGGKRGAFSSVSMSGGAGRCSSGGFGSRSLYNLRGNKSISMSVAGSRQGACFGGAGGFGTGGFGGGFGGSFSGKGGPGFPVCPAGGIQEVTINQSLLTPLHVEIDPEIQKVRTEEREQIKLLNNKFASFIDKVQFLEQQNKVLETKWNLLQQQTTTTSSKNLEPLFETYLSVLRKQLDTLGNDKGRLQSELKTMQDSVEDFKTKYEEEINKRTAAENDFVVLKKDVDAAYLNKVELEAKVDSLNDEINFLKVLYDAELSQMQTHVSDTSVVLSMDNNRNLDLDSIIAEVRAQYEEIAQRSKAEAEALYQTKVQQLQISVDQHGDNLKNTKSEIAELNRMIQRLRAEIENIKKQCQTLQVSVADAEQRGENALKDAHSKRVELEAALQQAKEELARMLREYQELMSVKLALDIEIATYRKLLEGEEYRMSGECQSAVSISVVSGSTSTGGISGGLGSGSGFGLSSGFGSGSGSGFGFGGSVSGSSSSKIISTTTLNKRR
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                                          (00:14:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:14:17)
Show buried residues

Minimal score value
-4.2677
Maximal score value
3.3821
Average score
-0.8223
Total score value
-427.6149

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 1.9595
2 I A 2.1780
3 A A 0.2971
4 R A -2.0090
5 Q A -2.5919
6 Q A -1.5635
7 C A 0.1178
8 V A 0.8937
9 R A -1.1522
10 G A -1.2633
11 G A -1.6524
12 P A -1.5667
13 R A -1.9135
14 G A -0.5231
15 F A 1.4102
16 S A 1.0030
17 C A 0.8059
18 G A -0.2486
19 S A 0.2126
20 A A 1.2086
21 I A 2.7818
22 V A 2.4414
23 G A 0.4363
24 G A -0.8622
25 G A -2.0001
26 K A -3.0279
27 R A -2.9774
28 G A -1.2967
29 A A 0.0802
30 F A 1.8982
31 S A 1.0646
32 S A 1.0221
33 V A 1.9580
34 S A 0.9769
35 M A 1.0988
36 S A 0.1097
37 G A -0.6011
38 G A -0.7218
39 A A -0.8867
40 G A -1.3329
41 R A -1.7402
42 C A -0.4264
43 S A -0.4438
44 S A -0.4841
45 G A -0.4558
46 G A 0.0708
47 F A 1.1188
48 G A -0.2165
49 S A -0.9136
50 R A -1.6076
51 S A -0.1959
52 L A 1.4315
53 Y A 1.7182
54 N A 0.0976
55 L A 0.1181
56 R A -1.7864
57 G A -2.0156
58 N A -2.8051
59 K A -2.1102
60 S A -0.4805
61 I A 1.6428
62 S A 1.1825
63 M A 1.6668
64 S A 1.1043
65 V A 1.8153
66 A A 0.5876
67 G A -0.5793
68 S A -1.5999
69 R A -2.7358
70 Q A -2.3134
71 G A -1.4026
72 A A 0.4044
73 C A 1.3220
74 F A 1.9803
75 G A 0.3252
76 G A -0.3033
77 A A -0.6309
78 G A -0.3923
79 G A 0.2388
80 F A 1.3574
81 G A 0.2305
82 T A -0.1898
83 G A -0.3803
84 G A 0.1682
85 F A 1.1965
86 G A 0.1879
87 G A -0.0677
88 G A 0.2633
89 F A 1.1989
90 G A 0.2968
91 G A 0.0297
92 S A 0.4622
93 F A 1.2413
94 S A -0.0693
95 G A -1.1869
96 K A -2.1050
97 G A -1.7241
98 G A -1.3072
99 P A -0.4010
100 G A 0.3554
101 F A 1.8536
102 P A 1.5563
103 V A 2.3620
104 C A 1.4179
105 P A 0.3389
106 A A -0.0043
107 G A -0.2636
108 G A -0.2588
109 I A 0.9176
110 Q A -0.7948
111 E A -0.9021
112 V A 1.2097
113 T A 0.6159
114 I A 1.6527
115 N A -0.1261
116 Q A -0.5243
117 S A 0.2464
118 L A 1.7639
119 L A 2.0736
120 T A 1.0566
121 P A 1.0545
122 L A 1.4142
123 H A 0.3356
124 V A 1.1747
125 E A -0.7021
126 I A 0.3026
127 D A -1.8362
128 P A -2.0129
129 E A -2.4233
130 I A -0.9804
131 Q A -2.4164
132 K A -3.3856
133 V A -2.2481
134 R A -3.1279
135 T A -3.1515
136 E A -4.1779
137 E A -3.6205
138 R A -3.8818
139 E A -3.8429
140 Q A -2.6462
141 I A -1.0134
142 K A -2.4133
143 L A -0.4713
144 L A -0.1793
145 N A -1.0081
146 N A -0.9172
147 K A -0.0697
148 F A 1.3293
149 A A 0.6668
150 S A 0.1755
151 F A 2.0612
152 I A 2.2052
153 D A -0.2926
154 K A 0.1506
155 V A 1.0393
156 Q A -0.6495
157 F A 0.3735
158 L A -0.2945
159 E A -2.2937
160 Q A -2.3678
161 Q A -1.7684
162 N A -3.0625
163 K A -3.2195
164 V A -1.9207
165 L A -1.8034
166 E A -2.5889
167 T A -1.5764
168 K A -1.3362
169 W A -0.4553
170 N A -1.3666
171 L A -0.0982
172 L A 0.1117
173 Q A -1.4190
174 Q A -1.8132
175 Q A -1.4366
176 T A -1.1313
177 T A -1.0401
178 T A -1.2057
179 T A -1.2480
180 S A -1.2804
181 S A -1.5241
182 K A -2.6051
183 N A -2.1194
184 L A -0.7462
185 E A -1.4986
186 P A -0.3850
187 L A 1.6756
188 F A 1.9797
189 E A 0.0803
190 T A 1.0893
191 Y A 2.2828
192 L A 1.4251
193 S A 0.6603
194 V A 1.2821
195 L A 0.2500
196 R A -1.5419
197 K A -2.0056
198 Q A -1.2398
199 L A -0.5358
200 D A -2.6047
201 T A -1.8939
202 L A -1.1388
203 G A -2.0271
204 N A -2.6599
205 D A -2.1224
206 K A -2.9722
207 G A -2.4051
208 R A -2.4241
209 L A -1.3190
210 Q A -1.9334
211 S A -1.8881
212 E A -2.0100
213 L A -0.6958
214 K A -2.2827
215 T A -1.6549
216 M A -1.0458
217 Q A -2.1866
218 D A -3.2525
219 S A -1.7121
220 V A -1.6679
221 E A -3.2684
222 D A -3.0642
223 F A -1.4007
224 K A -3.0254
225 T A -2.7523
226 K A -2.9360
227 Y A -1.8701
228 E A -3.4942
229 E A -3.9780
230 E A -3.6821
231 I A -1.9939
232 N A -3.6061
233 K A -4.1609
234 R A -4.2291
235 T A -2.9859
236 A A -2.5909
237 A A -2.2430
238 E A -2.6768
239 N A -2.0840
240 D A -1.4537
241 F A 0.3107
242 V A 0.5892
243 V A 0.8147
244 L A 0.6687
245 K A -1.1079
246 K A -1.8472
247 D A -1.1493
248 V A 0.1705
249 D A -1.5851
250 A A -0.9100
251 A A -0.5897
252 Y A 0.6714
253 L A 0.5763
254 N A -1.0922
255 K A -1.6464
256 V A -0.2451
257 E A -1.8299
258 L A -0.8083
259 E A -1.9640
260 A A -1.8542
261 K A -1.9345
262 V A -0.5495
263 D A -2.5379
264 S A -1.9228
265 L A -0.7571
266 N A -1.9040
267 D A -2.8517
268 E A -1.6892
269 I A -0.6814
270 N A -1.0694
271 F A 0.9937
272 L A 0.5817
273 K A -0.6272
274 V A 1.4444
275 L A 1.4845
276 Y A 0.9307
277 D A -0.5254
278 A A -0.4201
279 E A -0.9318
280 L A 0.3394
281 S A -0.8421
282 Q A -1.0433
283 M A -0.1525
284 Q A -0.9253
285 T A -1.0187
286 H A -0.9583
287 V A 0.2625
288 S A -0.8084
289 D A -1.6474
290 T A -0.0120
291 S A 1.0031
292 V A 2.6538
293 V A 3.3821
294 L A 2.8447
295 S A 1.0924
296 M A 0.1923
297 D A -2.3437
298 N A -3.1688
299 N A -3.2910
300 R A -3.3071
301 N A -2.2077
302 L A -0.3662
303 D A -1.2162
304 L A -0.0177
305 D A -1.1278
306 S A -0.6423
307 I A 0.7496
308 I A 0.0081
309 A A -0.9230
310 E A -1.6301
311 V A -0.7187
312 R A -1.8549
313 A A -1.6757
314 Q A -1.5366
315 Y A -0.6956
316 E A -2.6092
317 E A -2.3380
318 I A -0.4114
319 A A -1.6068
320 Q A -3.0492
321 R A -3.4027
322 S A -2.8677
323 K A -3.4393
324 A A -2.6780
325 E A -3.1036
326 A A -2.0018
327 E A -2.5697
328 A A -1.0140
329 L A 0.3330
330 Y A 0.2937
331 Q A -0.9296
332 T A -0.6763
333 K A -0.7771
334 V A 0.6515
335 Q A -0.6546
336 Q A -1.0599
337 L A 0.2001
338 Q A -0.6244
339 I A -0.3482
340 S A -0.4046
341 V A -0.3132
342 D A -2.2701
343 Q A -2.6657
344 H A -2.4598
345 G A -2.3835
346 D A -3.7002
347 N A -3.2028
348 L A -2.0805
349 K A -3.4735
350 N A -3.1547
351 T A -2.4609
352 K A -2.9503
353 S A -2.6617
354 E A -2.9450
355 I A -1.4610
356 A A -1.9006
357 E A -2.7151
358 L A -1.1571
359 N A -2.1107
360 R A -2.9593
361 M A -1.2701
362 I A -1.4044
363 Q A -2.9152
364 R A -3.1033
365 L A -1.9862
366 R A -2.8834
367 A A -2.8413
368 E A -3.2893
369 I A -2.2438
370 E A -3.7643
371 N A -3.4699
372 I A -2.0440
373 K A -3.2557
374 K A -3.7243
375 Q A -2.0843
376 C A -1.1946
377 Q A -1.6465
378 T A -0.3389
379 L A 0.5957
380 Q A -0.0486
381 V A 1.1079
382 S A 0.5164
383 V A 0.4106
384 A A -0.7437
385 D A -2.0891
386 A A -2.2824
387 E A -3.5341
388 Q A -4.0422
389 R A -4.1911
390 G A -3.5658
391 E A -4.2677
392 N A -3.9851
393 A A -2.6131
394 L A -1.8178
395 K A -3.7413
396 D A -3.5150
397 A A -2.6526
398 H A -2.7324
399 S A -2.6501
400 K A -3.3051
401 R A -3.1506
402 V A -1.0372
403 E A -2.1511
404 L A -1.1284
405 E A -1.8423
406 A A -1.3959
407 A A -0.9826
408 L A -0.5176
409 Q A -2.4252
410 Q A -2.5329
411 A A -1.9764
412 K A -2.8474
413 E A -3.2521
414 E A -2.3351
415 L A -0.7700
416 A A -1.3017
417 R A -2.0898
418 M A -0.6861
419 L A 0.1749
420 R A -1.9876
421 E A -1.2680
422 Y A 0.4495
423 Q A -1.3326
424 E A -1.3383
425 L A 0.9546
426 M A 0.6749
427 S A 0.4597
428 V A 1.8015
429 K A 0.0586
430 L A 1.2112
431 A A 1.4744
432 L A 1.3000
433 D A 0.0575
434 I A 1.4808
435 E A -0.0835
436 I A 0.5195
437 A A 0.0410
438 T A 0.0369
439 Y A 0.3974
440 R A -1.3830
441 K A -1.9049
442 L A 0.4088
443 L A -0.2401
444 E A -1.8491
445 G A -1.3569
446 E A -2.2524
447 E A -2.2453
448 Y A -0.9726
449 R A -2.2416
450 M A -1.0819
451 S A -1.1811
452 G A -1.5094
453 E A -1.9029
454 C A -0.9887
455 Q A -1.3783
456 S A -0.3486
457 A A 0.7471
458 V A 2.1296
459 S A 1.7405
460 I A 2.8493
461 S A 2.2198
462 V A 2.8726
463 V A 2.5367
464 S A 0.7700
465 G A -0.0506
466 S A -0.3900
467 T A -0.4079
468 S A -0.4241
469 T A -0.5267
470 G A -0.3810
471 G A 0.1562
472 I A 1.4804
473 S A 0.5798
474 G A -0.0426
475 G A -0.1054
476 L A 0.8431
477 G A 0.0101
478 S A -0.3801
479 G A -0.7344
480 S A -0.3276
481 G A 0.3060
482 F A 1.7891
483 G A 0.9978
484 L A 1.5839
485 S A 0.6172
486 S A 0.2176
487 G A 0.1672
488 F A 1.2997
489 G A 0.0604
490 S A -0.3157
491 G A -0.7276
492 S A -0.8784
493 G A -0.7357
494 S A -0.3478
495 G A 0.3165
496 F A 1.8129
497 G A 1.1072
498 F A 1.8026
499 G A 0.2812
500 G A 0.0434
501 S A 0.2749
502 V A 1.3316
503 S A 0.3551
504 G A -0.3517
505 S A -0.4526
506 S A -0.5665
507 S A -0.8468
508 S A -0.5362
509 K A -0.3830
510 I A 2.0527
511 I A 2.4032
512 S A 1.0424
513 T A 0.6847
514 T A 0.2750
515 T A 0.1090
516 L A 0.4557
517 N A -1.7943
518 K A -3.2696
519 R A -3.9217
520 R A -3.1819
Download PDB file
View in 3Dmol
Play the video

Laboratory of Theory of Biopolymers 2018