Project name: NR2

Status: done

Started: 2026-06-01 14:20:27
Settings
Chain sequence(s) A: SFGQTSGFTSTAGAQGGFGPTTGAQSALISRIANALANTSTLRSVLRTGVSQQIASSVVQRTIQTLASNLGIDGNNLSRIALQAISQVPAGSDTSAYAQAFSTALVTGGVLNANNVDTLGSQVLSAVLNGVSSAAQGLGINVDTGSVQSDIRSSSSSLSTSSSSASFSQTSGAASTTGFTGAGGYPGGAGPLGGGVGSLTGQTSFGQTSGFTSTAGAQGGFGPTTGAQSALISRIANALANTSTLRSVLRTGVSQQTASSVVQRTIQTLASNLGIDGNNLSRIALQAISQVPAGSDTSAYAQAFSTALVTGGVLNANNVDTLGSQVLSAVLNGVSSAAQGLGINVDTGSVQSDIRSSSSSLSTSSSSASFSQTSGAASTTGFTGAGGYPGGAGPLGGGVGSLTGQTSFGQTSGFTSTAGAQGGFGPTTGAQSALISRIANALANTSTLRSVLRTGVSQQTASSVVQRTIQTLASNLGIDGNNLSRIALQAISQVPAGSDTSAYAQAFSTALVTGGVLNANNVDTLGSQVLSAVLNGVSSAAQGLGI
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                                          (00:03:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:26)
Show buried residues

Minimal score value
-2.9119
Maximal score value
1.5627
Average score
-0.7156
Total score value
-390.7101

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 S A 0.4760
2 F A 1.3352
3 G A -0.2064
4 Q A -1.1778
5 T A -0.5734
6 S A -0.3989
7 G A 0.1500
8 F A 1.4799
9 T A 0.6040
10 S A 0.1667
11 T A -0.0348
12 A A -0.4090
13 G A -0.8091
14 A A -0.9395
15 Q A -1.6056
16 G A -1.4127
17 G A -1.1632
18 F A -0.3669
19 G A -0.6488
20 P A -0.7142
21 T A -0.5177
22 T A -0.6218
23 G A -0.7131
24 A A -0.5673
25 Q A -0.9540
26 S A -0.6472
27 A A -0.4123
28 L A 0.0000
29 I A 0.0000
30 S A -0.7323
31 R A -0.8395
32 I A 0.0000
33 A A 0.0000
34 N A -1.0204
35 A A 0.0000
36 L A 0.0000
37 A A -1.5009
38 N A -1.7710
39 T A 0.0000
40 S A -1.1943
41 T A 0.0000
42 L A 0.0000
43 R A -2.5855
44 S A -1.5324
45 V A 0.0000
46 L A 0.0000
47 R A -2.9090
48 T A -1.9987
49 G A -1.3783
50 V A -1.1860
51 S A -1.1830
52 Q A -1.7414
53 Q A -1.5372
54 I A -0.4028
55 A A 0.0000
56 S A -1.1241
57 S A -0.9219
58 V A 0.0000
59 V A 0.0000
60 Q A -2.1125
61 R A -2.1148
62 T A 0.0000
63 I A 0.0000
64 Q A -2.4702
65 T A -1.6547
66 L A 0.0000
67 A A 0.0000
68 S A -1.3485
69 N A -1.5739
70 L A -0.7850
71 G A -0.8853
72 I A -1.1451
73 D A -2.4078
74 G A -2.3788
75 N A -2.7946
76 N A -2.2178
77 L A 0.0000
78 S A -2.4626
79 R A -2.6104
80 I A -1.3089
81 A A 0.0000
82 L A -1.1773
83 Q A -1.7495
84 A A 0.0000
85 I A 0.0000
86 S A -1.4106
87 Q A -1.6319
88 V A -1.2131
89 P A -0.9420
90 A A -1.1074
91 G A -1.3002
92 S A -1.4715
93 D A -2.4707
94 T A -2.1333
95 S A -1.3236
96 A A -1.1373
97 Y A 0.0000
98 A A 0.0000
99 Q A -1.0432
100 A A 0.0000
101 F A 0.0000
102 S A 0.0000
103 T A 0.0000
104 A A 0.0000
105 L A 0.0000
106 V A 0.0000
107 T A -0.3696
108 G A -0.9127
109 G A -0.8577
110 V A 0.0000
111 L A 0.0000
112 N A -1.5704
113 A A -1.3549
114 N A -1.9514
115 N A -1.6146
116 V A 0.0000
117 D A -2.3494
118 T A -1.2786
119 L A -0.8656
120 G A 0.0000
121 S A -1.3035
122 Q A -1.1986
123 V A 0.0000
124 L A 0.0000
125 S A -1.1584
126 A A 0.0000
127 V A 0.0000
128 L A 0.0000
129 N A -1.2855
130 G A 0.0000
131 V A 0.0000
132 S A -1.2925
133 S A -1.2230
134 A A 0.0000
135 A A 0.0000
136 Q A -1.8275
137 G A -1.2071
138 L A -0.3383
139 G A -0.9047
140 I A -0.8825
141 N A -1.8378
142 V A -1.5745
143 D A -2.4055
144 T A -1.7075
145 G A -1.4187
146 S A -1.4186
147 V A 0.0000
148 Q A -2.0828
149 S A -1.3846
150 D A 0.0000
151 I A -1.4842
152 R A -2.3681
153 S A -1.4411
154 S A 0.0000
155 S A -1.3515
156 S A -1.0054
157 S A -0.9406
158 L A 0.0000
159 S A -0.9657
160 T A -0.5573
161 S A -0.6114
162 S A -0.8216
163 S A -0.6007
164 S A -0.1880
165 A A 0.2600
166 S A 0.4608
167 F A 1.3854
168 S A 0.0401
169 Q A -0.9491
170 T A -0.7045
171 S A -0.8170
172 G A -0.7149
173 A A -0.2544
174 A A -0.1769
175 S A -0.3186
176 T A -0.3038
177 T A -0.0041
178 G A 0.3701
179 F A 1.5627
180 T A 0.5278
181 G A -0.1304
182 A A -0.5124
183 G A -0.4940
184 G A -0.1493
185 Y A 0.6844
186 P A -0.0040
187 G A -0.5204
188 G A -0.6758
189 A A -0.5431
190 G A -0.3424
191 P A 0.1442
192 L A 0.9914
193 G A -0.1399
194 G A -0.2201
195 G A -0.0461
196 V A 1.1827
197 G A 0.5064
198 S A 0.6332
199 L A 1.1903
200 T A 0.1220
201 G A -0.7173
202 Q A -1.5220
203 T A -0.4376
204 S A 0.1494
205 F A 1.3111
206 G A -0.2147
207 Q A -1.1745
208 T A -0.5725
209 S A -0.4019
210 G A 0.1401
211 F A 1.4542
212 T A 0.6050
213 S A 0.1885
214 T A -0.0294
215 A A -0.4104
216 G A -0.8143
217 A A -0.9583
218 Q A -1.5981
219 G A -1.3963
220 G A -1.1312
221 F A -0.3170
222 G A -0.6160
223 P A -0.6906
224 T A -0.5067
225 T A -0.6248
226 G A -0.7202
227 A A -0.5665
228 Q A -0.9642
229 S A -0.6794
230 A A -0.4513
231 L A 0.0000
232 I A 0.0000
233 S A -0.6050
234 R A -0.9511
235 I A 0.0000
236 A A 0.0000
237 N A -1.1682
238 A A 0.0000
239 L A 0.0000
240 A A -1.5671
241 N A -1.7971
242 T A 0.0000
243 S A -1.1830
244 T A 0.0000
245 L A 0.0000
246 R A -2.6228
247 S A -1.5120
248 V A 0.0000
249 L A 0.0000
250 R A -2.9119
251 T A -2.0613
252 G A -1.3081
253 V A -1.1433
254 S A -0.9426
255 Q A -1.0540
256 Q A -1.3919
257 T A -0.7140
258 A A 0.0000
259 S A -1.1061
260 S A -1.0301
261 V A 0.0000
262 V A 0.0000
263 Q A -2.2799
264 R A -2.1223
265 T A 0.0000
266 I A 0.0000
267 Q A -2.4818
268 T A -1.6405
269 L A 0.0000
270 A A 0.0000
271 S A -1.3357
272 N A -1.5423
273 L A -0.7271
274 G A -0.8714
275 I A -1.1551
276 D A -2.4151
277 G A -2.3918
278 N A -2.8028
279 N A -2.2060
280 L A 0.0000
281 S A -2.4808
282 R A -2.6050
283 I A -1.3181
284 A A 0.0000
285 L A -1.2056
286 Q A -1.7083
287 A A 0.0000
288 I A 0.0000
289 S A -1.2687
290 Q A -1.7023
291 V A 0.0000
292 P A -0.9069
293 A A -0.9167
294 G A -1.2546
295 S A -1.5179
296 D A -2.6898
297 T A -2.2204
298 S A -1.4090
299 A A -1.0700
300 Y A 0.0000
301 A A 0.0000
302 Q A -1.1169
303 A A 0.0000
304 F A 0.0000
305 S A 0.0000
306 T A 0.0000
307 A A 0.0000
308 L A 0.0000
309 V A 0.0000
310 T A -0.3308
311 G A -0.8922
312 G A -0.8323
313 V A 0.0000
314 L A 0.0000
315 N A -1.4644
316 A A -1.5340
317 N A -2.1742
318 N A -1.5536
319 V A 0.0000
320 D A -2.3234
321 T A -1.2644
322 L A -0.8307
323 G A 0.0000
324 S A -1.1076
325 Q A -1.1339
326 V A 0.0000
327 L A 0.0000
328 S A -1.1321
329 A A 0.0000
330 V A 0.0000
331 L A 0.0000
332 N A -1.2666
333 G A 0.0000
334 V A 0.0000
335 S A -1.2616
336 S A -1.1390
337 A A 0.0000
338 A A 0.0000
339 Q A -1.7759
340 G A -1.1186
341 L A -0.2644
342 G A -0.8057
343 I A -0.8273
344 N A -1.8216
345 V A -1.5894
346 D A -2.4223
347 T A -1.7340
348 G A -1.4608
349 S A -1.4574
350 V A 0.0000
351 Q A -2.1545
352 S A -1.4513
353 D A 0.0000
354 I A -1.5035
355 R A -2.2851
356 S A -1.4404
357 S A 0.0000
358 S A -1.1629
359 S A -0.8362
360 S A -0.9280
361 L A 0.0000
362 S A -0.9701
363 T A -0.5008
364 S A -0.7125
365 S A -0.8441
366 S A -0.6190
367 S A -0.2320
368 A A 0.2341
369 S A 0.4664
370 F A 1.3857
371 S A 0.0445
372 Q A -0.9475
373 T A -0.6926
374 S A -0.8088
375 G A -0.7138
376 A A -0.2624
377 A A -0.1882
378 S A -0.3259
379 T A -0.1108
380 T A 0.0408
381 G A 0.3492
382 F A 1.5419
383 T A 0.5448
384 G A -0.1596
385 A A -0.5428
386 G A -0.5022
387 G A -0.0942
388 Y A 0.7436
389 P A 0.0367
390 G A -0.5029
391 G A -0.8112
392 A A -0.5449
393 G A -0.3047
394 P A 0.1474
395 L A 0.9820
396 G A -0.1406
397 G A -0.2331
398 G A -0.0421
399 V A 1.1845
400 G A 0.5022
401 S A 0.6300
402 L A 1.0688
403 T A 0.1245
404 G A -0.7070
405 Q A -1.3692
406 T A -0.4236
407 S A 0.1415
408 F A 1.3068
409 G A -0.2166
410 Q A -1.1669
411 T A -0.5730
412 S A -0.3708
413 G A 0.1389
414 F A 1.5408
415 T A 0.6073
416 S A 0.1817
417 T A -0.0236
418 A A -0.4118
419 G A -0.8122
420 A A -0.9564
421 Q A -1.5900
422 G A -1.3881
423 G A -1.1440
424 F A -0.4102
425 G A -0.5866
426 P A -0.6738
427 T A -0.4989
428 T A -0.6369
429 G A -0.7312
430 A A -0.5965
431 Q A -1.1469
432 S A -0.8844
433 A A -0.8395
434 L A 0.0000
435 I A 0.0000
436 S A -1.6644
437 R A -2.4663
438 I A 0.0000
439 A A 0.0000
440 N A -2.4121
441 A A -1.4740
442 L A 0.0000
443 A A -1.9907
444 N A -1.9870
445 T A -1.2547
446 S A -1.1072
447 T A -1.1346
448 L A 0.0000
449 R A -2.8043
450 S A -1.1934
451 V A 0.0000
452 L A 0.0000
453 R A -2.7639
454 T A -1.9984
455 G A -1.2611
456 V A -1.0952
457 S A -0.9265
458 Q A -1.1781
459 Q A -1.3938
460 T A -0.4906
461 A A 0.0000
462 S A -0.9972
463 S A -0.8966
464 V A 0.0000
465 V A 0.0000
466 Q A -1.9230
467 R A -1.9321
468 T A 0.0000
469 I A 0.0000
470 Q A -2.3787
471 T A -1.6061
472 L A 0.0000
473 A A 0.0000
474 S A -1.3565
475 N A -1.6880
476 L A -0.7553
477 G A -0.8900
478 I A -1.1480
479 D A -2.4073
480 G A -2.4512
481 N A -2.7655
482 N A -2.1951
483 L A 0.0000
484 S A -2.3694
485 R A -2.5465
486 I A -1.3059
487 A A 0.0000
488 L A -1.0805
489 Q A -1.7058
490 A A 0.0000
491 I A 0.0000
492 S A -1.2519
493 Q A -1.6596
494 V A 0.0000
495 P A -0.9023
496 A A -0.9226
497 G A -1.2112
498 S A -1.4856
499 D A -2.6646
500 T A -2.2938
501 S A -1.8003
502 A A -1.2409
503 Y A 0.0000
504 A A 0.0000
505 Q A -1.3394
506 A A 0.0000
507 F A 0.0000
508 S A 0.0000
509 T A 0.0000
510 A A 0.0000
511 L A 0.0000
512 V A 0.0000
513 T A -0.3436
514 G A -0.8940
515 G A -0.8473
516 V A 0.0000
517 L A 0.0000
518 N A -1.4853
519 A A -1.4956
520 N A -2.0363
521 N A -1.4673
522 V A -1.5392
523 D A -2.1537
524 T A -1.1414
525 L A -0.6784
526 G A -0.7870
527 S A -0.9187
528 Q A -0.9565
529 V A 0.0000
530 L A -0.2024
531 S A -0.6391
532 A A 0.0000
533 V A 0.0000
534 L A -0.4490
535 N A -1.3410
536 G A 0.0000
537 V A 0.0000
538 S A -0.7850
539 S A -1.0152
540 A A 0.0000
541 A A 0.0000
542 Q A -0.9546
543 G A -0.7796
544 L A 0.2686
545 G A 0.1624
546 I A 1.4314
Download PDB file
View in 3Dmol
Play the video

Laboratory of Theory of Biopolymers 2018