Project name: XZC

Status: done

Started: 2026-04-23 11:16:41
Settings
Chain sequence(s) A: DREQLVQKARLAEQAERYDDMAAAMKNVTELNEPLSNEERNLLSVAYKNVVGARRSSWRVISSIEQKTSADGNEKKIEMVRAYREKIEKELEAVCQDVLSLLDNYLIKNCSETQYESKVFYLKMKGDYYRYLAEVATGEKRATVVESSEKAYSEAHEISKEHMQPTHPIRLGLALNYSVFYYEIQNAPEQACHLAKTAFDDAIAELDTLNEDSYKDSTLIMQLLRDNLTLWTSDQQDDDGDREQLVQKARLAEQAERYDDMAAAMKNVTELNEPLSNEERNLLSVAYKNVVGARRSSWRVISSIEQKTSADGNEKKIEMVRAYREKIEKELEAVCQDVLSLLDNYLIKNCSETQYESKVFYLKMKGDYYRYLAEVATGEKRATVVESSEKAYSEAHEISKEHMQPTHPIRLGLALNYSVFYYEIQNAPEQACHLAKTAFDDAIAELDTLNEDSYKDSTLIMQLLRDNLTLWTSDQQDDDG
B: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
input PDB
Selected Chain(s) A,B
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 all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:09:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:55)
Show buried residues

Minimal score value
-4.2245
Maximal score value
2.0941
Average score
-1.1537
Total score value
-602.2072

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
3 D A -2.8130
4 R A -2.6632
5 E A -3.1756
6 Q A -3.2345
7 L A -1.9744
8 V A -1.9339
9 Q A -2.0078
10 K A -1.7960
11 A A 0.0000
12 R A -1.7175
13 L A 0.0000
14 A A 0.0000
15 E A -1.8892
16 Q A -1.7361
17 A A 0.0000
18 E A -1.5981
19 R A -1.5204
20 Y A -1.3859
21 D A -2.0014
22 D A -1.3507
23 M A 0.0000
24 A A 0.0000
25 A A -0.8627
26 A A 0.0000
27 M A 0.0000
28 K A -1.2443
29 N A -1.8926
30 V A 0.0000
31 T A 0.0000
32 E A -2.5985
33 L A -1.5020
34 N A -2.5741
35 E A -2.5585
36 P A -1.6656
37 L A -1.4680
38 S A -1.5389
39 N A -2.1950
40 E A -2.1391
41 E A 0.0000
42 R A -1.3843
43 N A -1.4431
44 L A -0.9139
45 L A 0.0000
46 S A -0.1964
47 V A 0.1776
48 A A 0.0000
49 Y A 0.0000
50 K A -0.3914
51 N A -0.8024
52 V A -0.5054
53 V A 0.0000
54 G A 0.0000
55 A A -0.5079
56 R A -0.9315
57 R A -0.4048
58 S A 0.0000
59 S A 0.0000
60 W A 0.0000
61 R A 0.0000
62 V A 0.0000
63 I A 0.0000
64 S A 0.0000
65 S A -0.6975
66 I A -0.9765
67 E A 0.0000
68 Q A -2.2520
69 K A -2.6828
70 T A -3.1024
71 S A -2.5289
72 A A -2.1263
73 D A -2.8956
74 G A -2.6752
75 N A -3.3239
76 E A -3.9823
77 K A -3.7523
78 K A -3.6605
79 I A -3.4025
80 E A -3.5515
81 M A -2.4900
82 V A 0.0000
83 R A -2.5647
84 A A -1.6582
85 Y A 0.0000
86 R A -1.9888
87 E A -2.4924
88 K A -2.1064
89 I A 0.0000
90 E A -2.2173
91 K A -2.8000
92 E A -1.8919
93 L A 0.0000
94 E A -1.9258
95 A A -1.4325
96 V A -1.0343
97 C A 0.0000
98 Q A -1.6351
99 D A -1.2039
100 V A 0.0000
101 L A 0.0000
102 S A -1.1253
103 L A 0.0000
104 L A 0.0000
105 D A -1.6294
106 N A -2.2254
107 Y A -1.9118
108 L A 0.0000
109 I A -1.4806
110 K A -2.5766
111 N A -2.4059
112 C A 0.0000
113 S A -1.7779
114 E A -2.3911
115 T A -1.5314
116 Q A -1.0813
117 Y A -0.4194
118 E A -0.4124
119 S A 0.0000
120 K A -1.0590
121 V A 0.0000
122 F A -0.0038
123 Y A 0.0000
124 L A 0.0000
125 K A -0.8558
126 M A 0.0000
127 K A -0.7041
128 G A 0.0000
129 D A 0.0000
130 Y A 0.0000
131 Y A -0.5692
132 R A -0.4073
133 Y A -0.0507
134 L A 0.0000
135 A A 0.0000
136 E A -0.3039
137 V A -0.8563
138 A A -1.2506
139 T A -1.3936
140 G A -1.9910
141 E A -2.9510
142 K A -2.6948
143 R A -2.3584
144 A A -1.8116
145 T A -1.5887
146 V A 0.0000
147 V A -1.6151
148 E A -2.5157
149 S A -1.7357
150 S A 0.0000
151 E A -2.3784
152 K A -3.0601
153 A A 0.0000
154 Y A 0.0000
155 S A -2.2440
156 E A -3.0033
157 A A 0.0000
158 H A -2.5330
159 E A -3.4178
160 I A -2.3141
161 S A 0.0000
162 K A -3.6584
163 E A -3.3886
164 H A -2.3512
165 M A 0.0000
166 Q A -2.2128
167 P A -1.9879
168 T A -1.2104
169 H A -0.9983
170 P A -0.7079
171 I A -0.2495
172 R A -1.1670
173 L A -0.2276
174 G A -0.0556
175 L A 0.0000
176 A A 0.0340
177 L A 0.3214
178 N A -0.1170
179 Y A 0.0000
180 S A 0.0000
181 V A 0.0452
182 F A 0.0000
183 Y A -0.5524
184 Y A 0.0000
185 E A 0.0000
186 I A 0.0000
187 Q A -0.7771
188 N A -1.2931
189 A A -0.9629
190 P A -1.0529
191 E A -2.2375
192 Q A -2.2100
193 A A 0.0000
194 C A -1.6170
195 H A -2.0339
196 L A -1.1169
197 A A 0.0000
198 K A -2.2763
199 T A -1.5076
200 A A -1.1304
201 F A -1.2423
202 D A -2.0635
203 D A -2.3958
204 A A -1.2127
205 I A -0.1220
206 A A -1.1001
207 E A -2.1131
208 L A -0.7389
209 D A -1.8622
210 T A -1.4281
211 L A -1.6415
212 N A -3.0087
213 E A -3.5786
214 D A -3.4950
215 S A -2.7444
216 Y A -2.1473
217 K A -2.6910
218 D A -2.7082
219 S A -1.4016
220 T A -0.2452
221 L A 0.2677
222 I A -0.0678
223 M A 0.0000
224 Q A -1.0548
225 L A -0.1378
226 L A 0.0000
227 R A -1.9154
228 D A -1.8446
229 N A -1.0166
230 L A 0.0000
231 T A -1.3351
232 L A -0.4885
233 W A -0.2820
234 T A -0.5808
235 S A -0.9740
236 D A -2.1529
237 Q A -3.3629
238 Q A -3.5456
239 D A -4.1499
240 D A -4.1150
241 D A -3.6880
242 G A -2.0028
303 D A -2.7535
304 R A -2.5367
305 E A -3.1265
306 Q A -2.8675
307 L A -1.9783
308 V A -2.2423
309 Q A -2.5699
310 K A -1.8745
311 A A 0.0000
312 R A -2.1605
313 L A 0.0000
314 A A 0.0000
315 E A -1.8381
316 Q A -1.6462
317 A A 0.0000
318 E A -1.2478
319 R A -1.5011
320 Y A 0.0000
321 D A -2.0108
322 D A -1.3165
323 M A 0.0000
324 A A 0.0000
325 A A -0.8078
326 A A 0.0000
327 M A 0.0000
328 K A -1.1734
329 N A -1.7271
330 V A 0.0000
331 T A 0.0000
332 E A -2.5014
333 L A -1.5000
334 N A -2.7189
335 E A -2.5416
336 P A -1.7599
337 L A -1.5483
338 S A -1.7596
339 N A -2.5546
340 E A -2.8403
341 E A 0.0000
342 R A -1.7352
343 N A -2.0914
344 L A 0.0000
345 L A 0.0000
346 S A -0.5889
347 V A 0.0805
348 A A 0.0000
349 Y A 0.0000
350 K A 0.3062
351 N A 0.0000
352 V A -0.2814
353 V A 0.0000
354 G A 0.0000
355 A A -0.5916
356 R A -1.1313
357 R A -0.6814
358 S A 0.0000
359 S A 0.0000
360 W A -0.7464
361 R A -0.8402
362 V A -0.2792
363 I A 0.0000
364 S A -1.0779
365 S A -0.7761
366 I A -1.0533
367 E A 0.0000
368 Q A -2.3075
369 K A -2.8064
370 T A 0.0000
371 S A -2.5145
372 A A -2.0468
373 D A -2.9186
374 G A -2.6708
375 N A -3.3578
376 E A -4.0056
377 K A -3.8859
378 K A -3.8721
379 I A -3.4034
380 E A -3.5541
381 M A -2.5075
382 V A 0.0000
383 R A -2.7369
384 A A -1.8579
385 Y A 0.0000
386 R A -2.3218
387 E A -3.0773
388 K A -2.5093
389 I A 0.0000
390 E A -2.4230
391 K A -2.9596
392 E A -1.9093
393 L A 0.0000
394 E A -1.9868
395 A A -1.4075
396 V A -0.9660
397 C A 0.0000
398 Q A -1.6246
399 D A -1.1746
400 V A 0.0000
401 L A 0.0000
402 S A -1.4991
403 L A 0.0000
404 L A 0.0000
405 D A -2.4347
406 N A -2.5322
407 Y A -2.1154
408 L A 0.0000
409 I A -1.7180
410 K A -2.8625
411 N A -2.5238
412 C A 0.0000
413 S A -1.6763
414 E A -2.3631
415 T A -1.4795
416 Q A -1.0171
417 Y A -0.2114
418 E A -0.3042
419 S A 0.0000
420 K A -0.9106
421 V A 0.0000
422 F A 0.1428
423 Y A 0.0000
424 L A 0.0000
425 K A -0.7398
426 M A 0.0000
427 K A -0.8479
428 G A 0.0000
429 D A 0.0000
430 Y A 0.0000
431 Y A -0.5191
432 R A 0.0000
433 Y A 0.0000
434 L A 0.0000
435 A A 0.0000
436 E A -0.8327
437 V A -0.9774
438 A A -1.2408
439 T A -1.3301
440 G A -1.8999
441 E A -2.8416
442 K A -2.4816
443 R A -2.1484
444 A A -1.6514
445 T A -1.4146
446 V A 0.0000
447 V A -1.4036
448 E A -2.1877
449 S A -1.5284
450 S A 0.0000
451 E A -2.1469
452 K A -2.8978
453 A A 0.0000
454 Y A 0.0000
455 S A -2.1890
456 E A -2.9594
457 A A 0.0000
458 H A -2.5152
459 E A -3.4174
460 I A -2.2339
461 S A 0.0000
462 K A -3.6210
463 E A -3.4043
464 H A -2.4563
465 M A 0.0000
466 Q A -2.2540
467 P A 0.0000
468 T A 0.0000
469 H A -0.8922
470 P A 0.0987
471 I A 0.1285
472 R A -0.9974
473 L A 0.0000
474 G A 0.0000
475 L A 0.0000
476 A A 0.0000
477 L A 0.0000
478 N A -0.0878
479 Y A 0.0000
480 S A 0.0000
481 V A -0.4910
482 F A 0.0000
483 Y A -1.2039
484 Y A -1.5377
485 E A -2.2758
486 I A 0.0000
487 Q A -1.6807
488 N A -2.3322
489 A A -1.7518
490 P A -1.7749
491 E A -2.4898
492 Q A -2.1420
493 A A 0.0000
494 C A -1.5768
495 H A -2.1075
496 L A -1.2873
497 A A 0.0000
498 K A -2.4586
499 T A -1.4450
500 A A -1.0421
501 F A -1.1701
502 D A -1.5991
503 D A -1.4435
504 A A 0.0000
505 I A 0.3814
506 A A -0.6056
507 E A -1.7518
508 L A -0.4384
509 D A -1.7597
510 T A -1.4757
511 L A -1.6569
512 N A -2.7529
513 E A -3.2722
514 D A -3.1661
515 S A -1.7499
516 Y A -1.2888
517 K A -1.6365
518 D A -0.2530
519 S A 0.0000
520 T A 0.0235
521 L A 0.2125
522 I A 0.0000
523 M A 0.0000
524 Q A -1.3593
525 L A -0.5503
526 L A 0.0000
527 R A -1.4611
528 D A -1.0887
529 N A -0.1960
530 L A -0.6082
531 T A -0.5117
532 L A 0.7293
533 W A 0.4308
534 T A -0.3690
535 S A -0.9483
536 D A -2.5552
537 Q A -3.4848
538 Q A -3.7009
539 D A -4.2245
540 D A -4.1014
541 D A -3.6838
542 G A -2.0023
1 D B -2.3562
2 A B -1.8906
3 E B -2.4436
4 F B -1.3932
5 R B -2.6968
6 H B -2.0079
7 D B 0.0000
8 S B -0.5671
9 G B -0.6704
10 Y B 0.3758
11 E B 0.0000
12 V B 0.0480
13 H B 0.2655
14 H B 0.3916
15 Q B 0.7177
16 K B 0.7797
17 L B 2.0158
18 V B 2.0941
19 F B 1.0505
20 F B 0.9227
21 A B 0.4284
22 E B -1.1502
23 D B 0.0000
24 V B -0.7283
25 G B -1.1137
26 S B -1.3644
27 N B -1.4578
28 K B -1.8272
29 G B -0.9840
30 A B -0.5595
31 I B 0.0000
32 I B 0.3880
33 G B 0.0000
34 L B 0.8461
35 M B 1.1097
36 V B 1.5796
37 G B 1.0912
38 G B 1.2585
39 V B 1.8668
40 V B 1.7178
41 I B 2.0271
42 A B 0.6203
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Laboratory of Theory of Biopolymers 2018