Project name: lod-cbm2

Status: done

Started: 2025-03-05 01:45:27
Settings
Chain sequence(s) A: MNNNDIEYNAPSEIKYIDVVNTYDLEEEASKVVPHGGFNYIAGASGDEWTKRANDRAWKHKLLYPRLAQDVEAPDTSTEILGHKIKAPFIMAPIAAHGLAHTTKEAGTARAVSEFGTIMSISAYSGATFEEISEGLNGGPRWFQIYMAKDDQQNRDILDEAKSDGATAIILTADSTVSGNRDRDVKNKFVYPFGMPIVQRYLRGTAEGMSLNNIYGASKQKISPRDIEEIAAHSGLPVFVKGIQHPEDADMAIKAGASGIWVSNHGARQLYEAPGSFDTLPAIAERVNKRVPIVFDSGVRRGEHVAKALASGADVVALGRPVLFGLALGGWQGAYSVLDYFQKDLTRVMQLTGSQNVEDLKGLDLFDNPYGYEYLGGDSSGGGPGEPGGPGGPGEPGGPGGPGEPGGPGDGTCAVNYTVVNDWGHGMQGAITVSNTGSSPINNWTLQFSFSGVNISNGWNGEWSQSGSQITVRAPAWNSTLQPGQSVELGFVADKTGNVSPPSQFTLNGATCS
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                                          (00:04:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:11)
Show buried residues

Minimal score value
-3.5888
Maximal score value
1.3758
Average score
-0.8526
Total score value
-437.3922

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 -0.2946
2 N A -1.9213
3 N A -2.3290
4 N A -2.8264
5 D A -2.4100
6 I A -0.6136
7 E A -1.8075
8 Y A -0.9557
9 N A -1.3327
10 A A 0.0000
11 P A 0.0000
12 S A -1.1160
13 E A -1.6370
14 I A -0.3165
15 K A -0.9321
16 Y A 0.3432
17 I A 0.0194
18 D A -1.0249
19 V A 0.3369
20 V A 1.3758
21 N A 0.4120
22 T A 0.0000
23 Y A 0.4096
24 D A -0.7721
25 L A 0.0000
26 E A -1.6432
27 E A -2.8278
28 E A -2.5575
29 A A 0.0000
30 S A -1.9278
31 K A -2.2239
32 V A -0.6102
33 V A 0.0000
34 P A -0.8273
35 H A -1.2658
36 G A -1.1868
37 G A 0.0000
38 F A -0.5010
39 N A -1.0053
40 Y A 0.0000
41 I A 0.0000
42 A A 0.0000
43 G A 0.0000
44 A A 0.0000
45 S A 0.0000
46 G A -1.5942
47 D A -2.4309
48 E A -1.6319
49 W A -0.8111
50 T A 0.0000
51 K A -1.5441
52 R A -1.9264
53 A A -1.6517
54 N A 0.0000
55 D A -2.4077
56 R A -2.0084
57 A A 0.0000
58 W A 0.0000
59 K A -1.3625
60 H A -1.5072
61 K A -1.3364
62 L A -0.3130
63 L A 0.3845
64 Y A 1.0684
65 P A 0.5917
66 R A 0.0912
67 L A 0.9219
68 A A -0.0175
69 Q A -1.3539
70 D A -2.3609
71 V A -1.9052
72 E A -2.6233
73 A A -1.8583
74 P A -2.1798
75 D A -2.0346
76 T A 0.0000
77 S A -1.5965
78 T A -2.2288
79 E A -2.7556
80 I A 0.0000
81 L A -0.3036
82 G A -1.1605
83 H A -1.7318
84 K A -2.7772
85 I A 0.0000
86 K A -1.6899
87 A A 0.0000
88 P A 0.0000
89 F A 0.0000
90 I A 0.0000
91 M A 0.0000
92 A A 0.0000
93 P A 0.1056
94 I A 0.2953
95 A A 0.1178
96 A A 0.0000
97 H A 0.0000
98 G A 0.0000
99 L A 0.0000
100 A A 0.0000
101 H A 0.0000
102 T A -0.6819
103 T A -0.5743
104 K A -0.5517
105 E A 0.0000
106 A A -1.3334
107 G A 0.0000
108 T A 0.0000
109 A A 0.0000
110 R A -2.3181
111 A A 0.0000
112 V A 0.0000
113 S A -1.7901
114 E A -2.3927
115 F A 0.0000
116 G A -1.4551
117 T A 0.0000
118 I A 0.0000
119 M A 0.0000
120 S A 0.0000
121 I A 0.0000
122 S A 0.0000
123 A A 0.0000
124 Y A 0.0000
125 S A 0.0000
126 G A 0.0000
127 A A 0.0000
128 T A -0.9530
129 F A 0.0000
130 E A -2.7339
131 E A -2.3061
132 I A 0.0000
133 S A -2.5432
134 E A -3.2750
135 G A 0.0000
136 L A 0.0000
137 N A -2.6213
138 G A -1.4650
139 G A -1.4389
140 P A -0.6787
141 R A 0.0000
142 W A 0.0000
143 F A 0.0000
144 Q A 0.0000
145 I A 0.0000
146 Y A -0.1794
147 M A 0.0000
148 A A -2.0440
149 K A -3.4000
150 D A -3.2533
151 D A -3.5888
152 Q A -2.8666
153 Q A -2.6731
154 N A 0.0000
155 R A -2.4311
156 D A -2.4012
157 I A 0.0000
158 L A 0.0000
159 D A -2.6356
160 E A -1.9888
161 A A 0.0000
162 K A -2.3433
163 S A -1.6355
164 D A -1.6047
165 G A -1.2469
166 A A 0.0000
167 T A -0.3910
168 A A 0.0000
169 I A 0.0000
170 I A 0.0000
171 L A 0.0000
172 T A 0.0000
173 A A -0.4900
174 D A -0.1126
175 S A 0.0000
176 T A -0.1866
177 V A 1.0366
178 S A 0.0244
179 G A -0.1298
180 N A -1.2369
181 R A 0.0000
182 D A -2.2835
183 R A -2.1127
184 D A -1.2880
185 V A -0.6152
186 K A -2.2694
187 N A -2.2171
188 K A -1.9894
189 F A 0.0000
190 V A -0.2541
191 Y A 0.0000
192 P A -0.6554
193 F A -0.4580
194 G A -0.9661
195 M A 0.0000
196 P A -0.6046
197 I A 0.0000
198 V A 0.0000
199 Q A -2.0673
200 R A -2.4730
201 Y A -1.7256
202 L A -1.4879
203 R A -2.2894
204 G A -1.9801
205 T A -1.6959
206 A A 0.0000
207 E A -1.9292
208 G A -1.4313
209 M A -0.9786
210 S A -0.9578
211 L A 0.0000
212 N A -1.7309
213 N A -1.9056
214 I A 0.0000
215 Y A 0.0000
216 G A -1.3299
217 A A -1.4077
218 S A 0.0000
219 K A -2.2148
220 Q A -2.0643
221 K A -2.4473
222 I A -1.4367
223 S A -1.3323
224 P A -1.8707
225 R A -2.7713
226 D A 0.0000
227 I A 0.0000
228 E A -3.1980
229 E A -2.5937
230 I A 0.0000
231 A A -1.3121
232 A A -1.0588
233 H A -1.2586
234 S A 0.0000
235 G A -0.7084
236 L A -0.2960
237 P A -0.0143
238 V A 0.0000
239 F A 0.0000
240 V A 0.0000
241 K A 0.0000
242 G A -0.5749
243 I A 0.0000
244 Q A -1.4067
245 H A -2.0939
246 P A -2.2579
247 E A -2.6125
248 D A -2.4632
249 A A 0.0000
250 D A 0.0000
251 M A -1.1464
252 A A 0.0000
253 I A -1.2681
254 K A -1.9429
255 A A 0.0000
256 G A -1.6362
257 A A 0.0000
258 S A -0.2937
259 G A 0.0000
260 I A 0.0000
261 W A 0.0000
262 V A 0.0000
263 S A 0.0000
264 N A 0.0000
265 H A -0.1165
266 G A -0.2697
267 A A 0.0000
268 R A -0.1616
269 Q A 0.0000
270 L A 1.1834
271 Y A -0.0690
272 E A -1.2879
273 A A 0.0000
274 P A -0.6665
275 G A 0.0000
276 S A 0.0000
277 F A 0.0000
278 D A -1.8030
279 T A -1.0864
280 L A 0.0000
281 P A -1.0763
282 A A -1.6483
283 I A 0.0000
284 A A -2.1179
285 E A -3.0478
286 R A -3.1697
287 V A 0.0000
288 N A -3.3719
289 K A -3.3102
290 R A -2.3152
291 V A -1.1340
292 P A -0.8176
293 I A 0.0000
294 V A 0.0000
295 F A 0.0000
296 D A 0.0000
297 S A 0.0000
298 G A -1.0204
299 V A 0.0000
300 R A -0.6962
301 R A -1.0129
302 G A 0.0000
303 E A -0.9066
304 H A -0.8343
305 V A 0.0000
306 A A 0.0000
307 K A 0.0000
308 A A 0.0000
309 L A 0.0000
310 A A -1.1014
311 S A 0.0000
312 G A -1.2580
313 A A 0.0000
314 D A -1.3390
315 V A 0.0000
316 V A 0.0000
317 A A 0.0000
318 L A 0.0000
319 G A -0.0715
320 R A 0.0000
321 P A 0.0000
322 V A 0.0000
323 L A 0.0000
324 F A 0.0000
325 G A 0.0000
326 L A 0.0000
327 A A 0.0000
328 L A -0.3778
329 G A 0.0000
330 G A 0.0000
331 W A -0.5293
332 Q A -0.2984
333 G A 0.0000
334 A A 0.0000
335 Y A -0.3216
336 S A -0.1272
337 V A 0.0000
338 L A 0.0000
339 D A -0.6205
340 Y A -0.4928
341 F A 0.0000
342 Q A -1.2119
343 K A -1.7603
344 D A 0.0000
345 L A 0.0000
346 T A -1.9286
347 R A -2.0485
348 V A 0.0000
349 M A 0.0000
350 Q A -1.4782
351 L A 0.7989
352 T A 0.0000
353 G A 0.0000
354 S A 0.0000
355 Q A -2.7131
356 N A -2.2897
357 V A 0.0000
358 E A -2.7786
359 D A -2.2438
360 L A 0.0000
361 K A -1.9726
362 G A -1.7570
363 L A -1.1589
364 D A -1.5868
365 L A -0.5881
366 F A -0.4067
367 D A -1.8721
368 N A -0.9283
369 P A -0.1451
370 Y A 0.6556
371 G A 0.1066
372 Y A -0.4148
373 E A -1.1315
374 Y A 0.7454
375 L A 0.3473
376 G A -0.7708
377 G A -1.5877
378 D A -2.3522
379 S A -1.7470
380 S A -1.2939
381 G A -1.2237
382 G A -1.1244
383 G A -1.3008
384 P A -1.3364
385 G A -1.7852
386 E A -2.4584
387 P A -1.6442
388 G A -1.4736
389 G A -1.1857
390 P A -0.9792
391 G A -1.0910
392 G A -0.9780
393 P A -1.2789
394 G A -1.7308
395 E A -2.3792
396 P A -1.6306
397 G A -1.3986
398 G A -1.2228
399 P A -0.9879
400 G A -1.1032
401 G A -1.2698
402 P A -1.3308
403 G A -1.7719
404 E A -2.4709
405 P A -1.6516
406 G A -1.4721
407 G A -1.4324
408 P A -1.5536
409 G A -1.8886
410 D A -2.2762
411 G A -1.5701
412 T A -0.8203
413 C A 0.0000
414 A A -0.2839
415 V A -0.5874
416 N A -1.2779
417 Y A -0.1520
418 T A 0.5784
419 V A 1.1458
420 V A 1.3565
421 N A -0.7311
422 D A -1.8005
423 W A -1.3296
424 G A -1.8771
425 H A -2.1062
426 G A 0.0000
427 M A 0.0000
428 Q A -0.4481
429 G A 0.0000
430 A A 0.0854
431 I A 0.0000
432 T A -1.1268
433 V A 0.0000
434 S A -0.9640
435 N A 0.0000
436 T A -0.8441
437 G A -1.1351
438 S A -1.0054
439 S A -1.2716
440 P A -1.4483
441 I A 0.0000
442 N A -2.3736
443 N A -2.5747
444 W A 0.0000
445 T A -2.0811
446 L A 0.0000
447 Q A -1.3874
448 F A 0.0000
449 S A -1.0705
450 F A 0.0000
451 S A -0.9850
452 G A -1.4442
453 V A 0.0000
454 N A -2.1738
455 I A -1.3032
456 S A -1.3475
457 N A -1.4446
458 G A -0.8147
459 W A -0.5460
460 N A -1.3992
461 G A -1.8327
462 E A -2.5019
463 W A -1.5890
464 S A -1.3596
465 Q A -1.2079
466 S A -1.1384
467 G A -1.2860
468 S A -1.2387
469 Q A -1.5201
470 I A 0.0000
471 T A 0.0000
472 V A 0.0000
473 R A -3.1247
474 A A -2.0156
475 P A 0.0000
476 A A -0.2245
477 W A 0.7881
478 N A -0.7857
479 S A -1.1852
480 T A -1.3784
481 L A 0.0000
482 Q A -1.7966
483 P A -1.3056
484 G A -1.2676
485 Q A -1.3894
486 S A -1.1453
487 V A 0.0000
488 E A -2.0148
489 L A 0.0000
490 G A 0.0000
491 F A 0.0000
492 V A -0.7837
493 A A 0.0000
494 D A -2.4531
495 K A -2.1575
496 T A -1.5765
497 G A -1.6527
498 N A -1.7830
499 V A -0.8912
500 S A -0.6484
501 P A -0.3375
502 P A 0.0000
503 S A -0.8977
504 Q A -1.3829
505 F A -0.8561
506 T A -0.8617
507 L A 0.0000
508 N A -2.2224
509 G A -1.1713
510 A A -1.0741
511 T A -0.5946
512 C A -0.5460
513 S A -0.4228
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Laboratory of Theory of Biopolymers 2018