Project name: 25e56fa943cb32d [mutate: CA76A]

Status: done

Started: 2026-01-20 13:01:11
Settings
Chain sequence(s) A: QNYTRSTDNQAMIKDALQSIQQQIKALTDKIGTEIGPKVSLIDTSSTITIPANIGLLGSKISQSTSSINENVNEKCKFTLPPLKIHECNISCPNPLPFREYRPITEGVSDLVGLPNKICLQKTTNPILKPKLISYTLPVDGRGGICITDPLLAMDDGFFAYSHLEKIGSCTRGVSKQRIIGVGEVLDRGDKVPSLFMTNVWTPPNPNTVHHCSSVYHNEFYYVLCAVSNVGDPILNSTYWSESLMMIRLAVKPKSDGGGYNQYYIALRNIERGKYDKVMPYGPSGIKQGDTLYFPAVGFLARTEFKYNDSNCPIINCQYSKAENCRLSMGIKPKSHYILRSGLLKYNLSDGEDSKIQFIEIADNRLSIGSPSKIYNSLGQPVFYQASFSWDTMIKFGDVETVNPLIVNWRNNTVISRPGQSQCPRFNTCPEVCWEGTYNDAFLIDRINWISAGVFLDSNQTAENPVFTVFKDNEILYRAQLADEDTNAQKTITNCFLLKNEIWCISLVEIYDTGDNVIRPKLFAVKIPEQC
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues CA76A
Energy difference between WT (input) and mutated protein (by FoldX) -0.160584 kcal/mol
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]       FoldX:    Building mutant model                                                       (00:12:40)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:12:55)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:17:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:17:53)
Show buried residues

Minimal score value
-4.0723
Maximal score value
2.5179
Average score
-0.6175
Total score value
-327.9107

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 Q A -1.8012
2 N A -1.8267
3 Y A -0.4712
4 T A -1.6361
5 R A -3.2055
6 S A -2.2482
7 T A -1.9705
8 D A -2.9808
9 N A -2.8210
10 Q A -2.6071
11 A A -1.6869
12 M A -0.9206
13 I A -0.5669
14 K A -2.0252
15 D A -1.9535
16 A A -0.3922
17 L A 0.2422
18 Q A -1.4805
19 S A -1.0520
20 I A 0.2394
21 Q A -1.0593
22 Q A -1.8166
23 Q A -1.3163
24 I A -0.4004
25 K A -2.0195
26 A A -1.3534
27 L A -0.3703
28 T A -1.0670
29 D A -2.3490
30 K A -1.5554
31 I A -0.3611
32 G A -1.2266
33 T A -1.6279
34 E A -2.1773
35 I A -0.4757
36 G A -0.3497
37 P A -0.4949
38 K A -0.5901
39 V A 0.6785
40 S A 0.3706
41 L A 1.3711
42 I A 1.4364
43 D A -0.3359
44 T A 0.8461
45 S A 1.3878
46 S A 0.8519
47 T A 0.8736
48 I A 2.0788
49 T A 1.7701
50 I A 2.5179
51 P A 1.8988
52 A A 1.5798
53 N A 1.5028
54 I A 2.3577
55 G A 1.2627
56 L A 1.8069
57 L A 1.7892
58 G A 0.8078
59 S A -0.0143
60 K A -0.5343
61 I A 0.9362
62 S A -0.0790
63 Q A -1.1947
64 S A -0.4951
65 T A -0.2733
66 S A -0.7535
67 S A -0.4501
68 I A 0.4051
69 N A -1.6645
70 E A -2.8043
71 N A -1.9406
72 V A -0.9008
73 N A -2.7687
74 E A -3.6225
75 K A -3.1822
76 A A -1.7436 mutated: CA76A
77 K A -1.5662
78 F A 1.0522
79 T A 1.0676
80 L A 1.9858
81 P A 0.8122
82 P A 0.5787
83 L A 1.2668
84 K A -0.6917
85 I A 0.8392
86 H A -1.2794
87 E A -1.8475
88 C A -0.0532
89 N A -0.5046
90 I A 1.4756
91 S A 0.5372
92 C A 0.5551
93 P A 0.0166
94 N A -0.9188
95 P A 0.1612
96 L A 0.7086
97 P A 0.2233
98 F A 0.8023
99 R A -1.7797
100 E A -2.2831
101 Y A -1.3143
102 R A -1.8988
103 P A -0.3713
104 I A 0.8726
105 T A -0.4174
106 E A -1.5151
107 G A -1.5878
108 V A 0.0000
109 S A -1.1303
110 D A -0.5623
111 L A 0.0000
112 V A 1.6069
113 G A 0.9620
114 L A 1.6722
115 P A 0.3743
116 N A -1.3448
117 K A -1.9676
118 I A 0.0000
119 C A -1.0074
120 L A -1.0090
121 Q A -1.6822
122 K A -2.4422
123 T A -1.4119
124 T A -1.2031
125 N A -1.2830
126 P A -0.5701
127 I A 1.1733
128 L A -0.2133
129 K A -1.6816
130 P A 0.0000
131 K A -0.9731
132 L A 0.2703
133 I A 0.0000
134 S A 0.0822
135 Y A 0.4441
136 T A 0.3777
137 L A 0.4396
138 P A 0.4734
139 V A -0.0689
140 D A -0.9658
141 G A -1.5163
142 R A -2.4384
143 G A -1.8499
144 G A -1.5585
145 I A 0.0000
146 C A 0.0000
147 I A 0.0000
148 T A -0.3142
149 D A -0.4086
150 P A 0.0000
151 L A 0.0000
152 L A 0.0000
153 A A 0.0000
154 M A -0.3502
155 D A -1.1076
156 D A -2.0147
157 G A 0.0000
158 F A 0.0000
159 F A 0.0000
160 A A 0.0000
161 Y A 0.0000
162 S A 0.0000
163 H A 0.0000
164 L A 0.0000
165 E A 0.0000
166 K A 0.0718
167 I A 0.6929
168 G A -0.2403
169 S A -0.6141
170 C A -0.4169
171 T A -0.7156
172 R A -1.4816
173 G A -0.0789
174 V A 1.1257
175 S A -0.0403
176 K A -0.5127
177 Q A -0.8763
178 R A 0.0000
179 I A 0.0000
180 I A 0.0000
181 G A 0.0000
182 V A 0.0000
183 G A 0.0000
184 E A 0.0000
185 V A 0.0000
186 L A -0.5225
187 D A -2.1683
188 R A -2.9361
189 G A -2.5727
190 D A -3.0567
191 K A -2.5954
192 V A -1.6204
193 P A 0.0000
194 S A 0.0000
195 L A 0.0000
196 F A 0.7072
197 M A 0.7074
198 T A 0.5589
199 N A 0.0000
200 V A 1.3423
201 W A 0.5919
202 T A -0.0930
203 P A 0.0000
204 P A -1.0129
205 N A -1.8747
206 P A -1.3058
207 N A -1.5354
208 T A 0.0000
209 V A 0.0000
210 H A 0.0000
211 H A -0.2127
212 C A 0.0000
213 S A 0.0000
214 S A 0.0000
215 V A 0.0000
216 Y A 0.0000
217 H A -1.7831
218 N A -2.0538
219 E A -1.9176
220 F A -1.0765
221 Y A 0.0000
222 Y A 0.0000
223 V A 0.0000
224 L A 0.0000
225 C A 0.0000
226 A A 0.0000
227 V A -0.2743
228 S A 0.0000
229 N A -1.1371
230 V A 0.3948
231 G A 0.0420
232 D A -0.2764
233 P A 0.0000
234 I A 0.0000
235 L A 1.2694
236 N A 0.6313
237 S A 0.4726
238 T A 0.5610
239 Y A 1.3159
240 W A 0.0000
241 S A -0.1436
242 E A 0.0000
243 S A -0.0913
244 L A 0.0748
245 M A 0.0000
246 M A 0.0000
247 I A 0.0000
248 R A -0.1372
249 L A 0.0000
250 A A 0.0000
251 V A 0.0000
252 K A -1.3280
253 P A -1.5524
254 K A -2.3597
255 S A -1.8659
256 D A -2.4468
257 G A -1.9083
258 G A -1.6984
259 G A -1.1369
260 Y A -0.7857
261 N A -1.1451
262 Q A -0.2796
263 Y A 1.0324
264 Y A 1.1768
265 I A 0.2334
266 A A -0.6623
267 L A -1.4738
268 R A -2.9932
269 N A -3.2674
270 I A -2.0911
271 E A -2.9361
272 R A -2.6787
273 G A -2.4592
274 K A -2.8694
275 Y A 0.0000
276 D A -2.1163
277 K A -1.4599
278 V A 0.0000
279 M A 0.0000
280 P A 0.0000
281 Y A 0.0000
282 G A 0.0000
283 P A 0.0000
284 S A 0.0000
285 G A 0.0000
286 I A 0.0000
287 K A -2.0407
288 Q A -2.0993
289 G A -1.9211
290 D A -2.4988
291 T A -1.8170
292 L A 0.0000
293 Y A 0.0000
294 F A 0.0000
295 P A 0.0000
296 A A 0.0000
297 V A 0.0000
298 G A 0.0000
299 F A 0.0000
300 L A 0.0000
301 A A -1.4347
302 R A -1.5187
303 T A -1.3960
304 E A -2.4485
305 F A -1.5410
306 K A -2.4566
307 Y A -2.2155
308 N A -2.7902
309 D A -3.0732
310 S A -1.8686
311 N A -2.2245
312 C A 0.0000
313 P A -0.2345
314 I A 0.4413
315 I A 1.4842
316 N A -0.2434
317 C A -0.1486
318 Q A -0.6103
319 Y A 0.3262
320 S A 0.0000
321 K A -2.1106
322 A A -2.0962
323 E A -2.6370
324 N A -1.3382
325 C A 0.0000
326 R A -1.4142
327 L A -0.6913
328 S A 0.0000
329 M A 0.0000
330 G A 0.0000
331 I A -0.5044
332 K A -1.9152
333 P A -1.5770
334 K A -2.4078
335 S A -1.5922
336 H A -1.4972
337 Y A 0.0000
338 I A 0.0000
339 L A 0.0000
340 R A -0.5410
341 S A 0.0000
342 G A 0.0000
343 L A 0.0000
344 L A 0.0000
345 K A -1.2678
346 Y A 0.0000
347 N A -2.1987
348 L A -1.6192
349 S A -1.8964
350 D A -3.2240
351 G A -2.6703
352 E A -3.7740
353 D A -4.0723
354 S A 0.0000
355 K A -3.4295
356 I A 0.0000
357 Q A -2.0619
358 F A 0.0000
359 I A 0.0000
360 E A -1.6360
361 I A 0.0000
362 A A -0.7544
363 D A -1.2188
364 N A -1.8094
365 R A -1.4633
366 L A -0.8930
367 S A -0.4716
368 I A 0.0000
369 G A 0.0000
370 S A 0.0000
371 P A -0.0005
372 S A 0.0000
373 K A 0.0000
374 I A 0.0000
375 Y A 0.0000
376 N A -0.8364
377 S A 0.0000
378 L A 0.4926
379 G A -0.1980
380 Q A -0.9132
381 P A -0.9547
382 V A 0.0000
383 F A 0.0000
384 Y A 0.0000
385 Q A 0.0000
386 A A 0.0000
387 S A 0.0000
388 F A 0.2086
389 S A 0.0000
390 W A 0.0000
391 D A -0.2817
392 T A 0.0000
393 M A 0.0614
394 I A 0.0000
395 K A 0.0000
396 F A 0.0000
397 G A 0.0000
398 D A -1.1931
399 V A 0.0000
400 E A -2.1364
401 T A -1.2053
402 V A -1.0607
403 N A -1.6562
404 P A -1.2358
405 L A 0.0000
406 I A -0.6233
407 V A 0.0000
408 N A -1.6821
409 W A -1.0195
410 R A -1.4405
411 N A -1.8773
412 N A 0.0000
413 T A -0.7872
414 V A -0.4142
415 I A 0.0000
416 S A 0.0000
417 R A 0.0000
418 P A 0.0000
419 G A 0.0000
420 Q A -2.3836
421 S A -1.7784
422 Q A -1.5770
423 C A 0.0000
424 P A -1.5861
425 R A -1.1472
426 F A 0.5650
427 N A -0.0272
428 T A -0.0949
429 C A -0.0735
430 P A 0.0000
431 E A 0.0000
432 V A -0.3552
433 C A 0.0000
434 W A -0.2774
435 E A -0.3239
436 G A -0.5340
437 T A 0.0000
438 Y A 0.0000
439 N A 0.0000
440 D A 0.0000
441 A A 0.0000
442 F A 0.0000
443 L A 0.0000
444 I A 0.0000
445 D A 0.0000
446 R A 0.6741
447 I A 1.6565
448 N A 0.0086
449 W A 0.1358
450 I A 0.0000
451 S A 0.0000
452 A A 0.0000
453 G A 0.0000
454 V A 0.0000
455 F A 0.0000
456 L A 0.0000
457 D A -1.5120
458 S A -1.8964
459 N A -2.2683
460 Q A -2.6768
461 T A -1.8016
462 A A -1.4274
463 E A -2.3261
464 N A 0.0000
465 P A 0.0000
466 V A 0.0000
467 F A 0.0000
468 T A 0.0000
469 V A 0.0000
470 F A 0.0000
471 K A -1.4660
472 D A -1.7622
473 N A -2.0987
474 E A -1.8622
475 I A -0.8969
476 L A -1.1161
477 Y A 0.0000
478 R A -1.2217
479 A A -1.0828
480 Q A -2.1396
481 L A -1.3127
482 A A -1.9270
483 D A -3.5217
484 E A -3.9655
485 D A -3.4935
486 T A -2.5627
487 N A -1.9637
488 A A 0.0000
489 Q A -0.7483
490 K A -0.4545
491 T A 0.0000
492 I A 0.0000
493 T A 0.0000
494 N A 0.0000
495 C A 0.0000
496 F A 0.0000
497 L A -0.7498
498 L A 0.0000
499 K A -2.4771
500 N A -2.0716
501 E A -1.6365
502 I A 0.0000
503 W A 0.0000
504 C A 0.0000
505 I A 0.0000
506 S A 0.0000
507 L A 0.0000
508 V A 0.0000
509 E A 0.0000
510 I A 0.0000
511 Y A -1.3693
512 D A -2.2876
513 T A -1.9314
514 G A -2.0227
515 D A -3.0818
516 N A -2.6099
517 V A -1.6622
518 I A 0.0000
519 R A -0.8774
520 P A 0.0000
521 K A -0.2770
522 L A 0.0000
523 F A 0.0000
524 A A 0.0000
525 V A 0.0000
526 K A -0.9380
527 I A 0.0000
528 P A -1.0299
529 E A -2.1302
530 Q A -1.7512
531 C A -0.3570
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Laboratory of Theory of Biopolymers 2018