Project name: LacBc

Status: done

Started: 2021-03-01 04:59:13
Settings
Chain sequence(s) A: MELEKFVDPMPIMKTAIPKKTSKDGDYYEIEMKEFSQKLHRDLNPTRLWGYDGQFPGPTIEVMRGKPARIKWMNNLPDTHFLPIDRSIHHVAHEPEVRTVVHLHGSETTPASDGYPEAWFTKDFAEVGSFFEQETYEYPNDQRAATLWYHDHAMGITRLNVYAGLSGLYIIRDPREEQLNLPKGEFDIPLLIQDRSFNDDGSLFYPAQPANPAPNLPNPSVLPFFVGDTILVNGKVWPYLQVEPRKYRFRILNGSNSRSYQLALDSEAPFYQIASDGGLLRRTVSLQAFDIRPAERIEAIIDFSKFEGQTITLKNNASTDATADVMQFQVVLPLSGEDTSIIPQNLSYIPSLQQNDVKRIRNLKISGTTDEYGRPLLLLNNKLWSDPVEEKPCLGTTEIWSFVNVTNVPHPMHIHLVQFQLLDHRAFNVELYNENGQIELVGPTIPPKINERGWKDTITAPAGQITRVIARFAPFSGYYVWHCHILEHEDYDMMRPFVVIDPKTEKERRLE
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]                                                (00:01:27)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:01:27)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:01:28)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:01:28)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:28)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:20:47)
[CRITICAL]   pyMol:    Pymol encountered an error: /bin/sh: pymol: command not found Movie         
                       creation failed.                                                            (00:20:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:20:53)
Show buried residues

Minimal score value
-5.1371
Maximal score value
1.4979
Average score
-0.6745
Total score value
-344.6821

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 0.0692
2 E A -1.8367
3 L A -1.5038
4 E A -2.8592
5 K A -1.8323
6 F A 0.0000
7 V A -0.8443
8 D A -1.3436
9 P A 0.0538
10 M A 0.5952
11 P A 0.5636
12 I A 1.4979
13 M A 0.0000
14 K A -0.9700
15 T A -0.2302
16 A A 0.0000
17 I A 0.7168
18 P A -0.8171
19 K A -2.1819
20 K A -2.6249
21 T A -1.8997
22 S A -2.0119
23 K A -2.9439
24 D A -2.8737
25 G A 0.0000
26 D A -1.7874
27 Y A -1.3320
28 Y A 0.0000
29 E A -1.2250
30 I A 0.0000
31 E A -1.0555
32 M A 0.0000
33 K A -0.7620
34 E A -0.9097
35 F A 0.2267
36 S A -0.6027
37 Q A 0.0000
38 K A -2.0010
39 L A 0.0000
40 H A 0.0000
41 R A -3.1365
42 D A -3.1558
43 L A -1.9532
44 N A -2.3270
45 P A -1.9185
46 T A 0.0000
47 R A -1.3349
48 L A 0.0000
49 W A 0.0000
50 G A 0.0000
51 Y A 0.0000
52 D A -1.0499
53 G A -0.5607
54 Q A -0.1339
55 F A 0.0000
56 P A 0.0000
57 G A 0.0000
58 P A 0.0000
59 T A 0.0000
60 I A 0.0000
61 E A -0.9266
62 V A 0.0000
63 M A -1.2462
64 R A -3.0309
65 G A -2.4080
66 K A -2.3963
67 P A -1.6935
68 A A 0.0000
69 R A -1.3977
70 I A 0.0000
71 K A -1.2415
72 W A 0.0000
73 M A -0.2774
74 N A 0.0000
75 N A -1.0936
76 L A 0.0000
77 P A -1.0945
78 D A -1.9327
79 T A -1.2107
80 H A -1.2772
81 F A 0.0000
82 L A 0.0000
83 P A -1.4041
84 I A 0.0000
85 D A -3.0552
86 R A -3.3726
87 S A -2.2078
88 I A 0.0000
89 H A -2.2685
90 H A 0.0000
91 V A 0.0000
92 A A -2.2403
93 H A -1.9733
94 E A -2.1267
95 P A -2.0915
96 E A -1.8709
97 V A 0.0000
98 R A 0.0000
99 T A 0.0000
100 V A 0.0000
101 V A 0.0000
102 H A 0.0000
103 L A 0.0000
104 H A 0.0000
105 G A -0.4239
106 S A 0.0000
107 E A -1.0947
108 T A 0.0000
109 T A -0.2556
110 P A 0.0000
111 A A 0.5661
112 S A 0.0000
113 D A 0.0000
114 G A 0.0000
115 Y A 0.0000
116 P A 0.3001
117 E A 0.0000
118 A A -0.0639
119 W A 0.6848
120 F A 1.0528
121 T A 0.0000
122 K A -1.3209
123 D A -2.3489
124 F A 0.0000
125 A A 0.0000
126 E A -1.3229
127 V A -0.7582
128 G A -0.7173
129 S A -0.2851
130 F A 0.4641
131 F A 0.0000
132 E A -1.4006
133 Q A -1.5188
134 E A -1.3596
135 T A -1.0803
136 Y A 0.0000
137 E A -1.0422
138 Y A 0.0000
139 P A -1.4119
140 N A 0.0000
141 D A -2.7712
142 Q A -2.2874
143 R A -2.5954
144 A A 0.0000
145 A A 0.0000
146 T A 0.0000
147 L A 0.0000
148 W A 0.0000
149 Y A 0.0000
150 H A 0.0000
151 D A 0.0000
152 H A 0.0000
153 A A 0.0000
154 M A 0.1237
155 G A -0.3891
156 I A 0.0000
157 T A 0.0000
158 R A 0.0000
159 L A 0.0000
160 N A 0.0000
161 V A 0.0000
162 Y A 0.0000
163 A A 0.0000
164 G A 0.0000
165 L A 0.0000
166 S A 0.0000
167 G A 0.0000
168 L A 0.0000
169 Y A 0.0000
170 I A 0.0000
171 I A 0.0000
172 R A -2.3185
173 D A -3.0563
174 P A -2.2221
175 R A -3.7333
176 E A -3.7546
177 E A -4.0506
178 Q A -2.9367
179 L A 0.0000
180 N A -2.2011
181 L A -1.6803
182 P A -1.5217
183 K A -2.6018
184 G A -1.4471
185 E A -1.2650
186 F A -0.8425
187 D A -1.0072
188 I A -0.1580
189 P A -0.1319
190 L A 0.0000
191 L A 0.0000
192 I A 0.0000
193 Q A 0.0000
194 D A 0.0000
195 R A 0.0000
196 S A 0.0000
197 F A -0.8130
198 N A -1.7619
199 D A -2.8903
200 D A -2.8485
201 G A -1.8068
202 S A -0.9560
203 L A 0.0192
204 F A 0.3980
205 Y A 0.0000
206 P A 0.0000
207 A A -0.8311
208 Q A -1.7079
209 P A -1.2254
210 A A -1.6427
211 N A -1.8568
212 P A -1.4676
213 A A -1.0562
214 P A -1.0555
215 N A -1.4374
216 L A -0.9235
217 P A -0.7067
218 N A -0.7381
219 P A -0.1865
220 S A 0.0000
221 V A 0.4851
222 L A 0.9169
223 P A 0.5668
224 F A 1.0039
225 F A 0.0000
226 V A 0.2629
227 G A 0.0000
228 D A -1.5696
229 T A 0.0000
230 I A 0.0000
231 L A 0.0000
232 V A 0.0000
233 N A 0.0000
234 G A 0.0000
235 K A 0.0000
236 V A 0.0000
237 W A 0.0000
238 P A 0.0000
239 Y A -0.3251
240 L A 0.0000
241 Q A -1.1427
242 V A 0.0000
243 E A -0.7881
244 P A 0.0000
245 R A -1.1170
246 K A 0.0000
247 Y A 0.0000
248 R A 0.0000
249 F A 0.0000
250 R A 0.0000
251 I A 0.0000
252 L A 0.0000
253 N A 0.0000
254 G A 0.0000
255 S A 0.0000
256 N A 0.0000
257 S A 0.2207
258 R A 0.0000
259 S A -0.9951
260 Y A 0.0000
261 Q A -1.8855
262 L A 0.0000
263 A A 0.0000
264 L A 0.0000
265 D A -1.5562
266 S A -1.5811
267 E A -2.5740
268 A A 0.0000
269 P A -1.0595
270 F A 0.0000
271 Y A -0.3547
272 Q A -0.3780
273 I A 0.0000
274 A A 0.0000
275 S A 0.0000
276 D A 0.0000
277 G A 0.0000
278 G A 0.0000
279 L A 0.0000
280 L A 0.0000
281 R A 0.0000
282 R A -1.9016
283 T A 0.0000
284 V A -0.9291
285 S A -0.5032
286 L A -0.4076
287 Q A -1.5123
288 A A -1.2945
289 F A 0.0000
290 D A -2.3424
291 I A 0.0000
292 R A -1.2410
293 P A 0.0000
294 A A 0.0000
295 E A -0.7257
296 R A 0.0000
297 I A 0.0000
298 E A 0.0000
299 A A 0.0000
300 I A 0.0000
301 I A 0.0000
302 D A -0.5879
303 F A 0.0000
304 S A -1.4912
305 K A -2.4857
306 F A 0.0000
307 E A -1.3977
308 G A -1.0930
309 Q A -1.5193
310 T A -1.0857
311 I A 0.0000
312 T A -0.7937
313 L A 0.0000
314 K A -1.2369
315 N A 0.0000
316 N A -1.4927
317 A A -1.2116
318 S A -1.0470
319 T A -0.9247
320 D A -1.8600
321 A A -0.9831
322 T A 0.0000
323 A A -0.7788
324 D A -0.9541
325 V A 0.0000
326 M A 0.0000
327 Q A -0.8005
328 F A 0.0000
329 Q A -1.1279
330 V A 0.0000
331 V A 0.8520
332 L A 1.1305
333 P A 0.3862
334 L A -0.4491
335 S A -0.7491
336 G A -1.4071
337 E A -1.8490
338 D A -1.2078
339 T A -0.7670
340 S A -0.0796
341 I A 1.2699
342 I A 0.0000
343 P A -0.7843
344 Q A -1.7525
345 N A -2.1682
346 L A 0.0000
347 S A -0.7447
348 Y A 0.4036
349 I A 0.0000
350 P A -0.1766
351 S A -0.6492
352 L A -1.4092
353 Q A -2.5538
354 Q A -2.8932
355 N A -3.0721
356 D A -3.3036
357 V A -2.5178
358 K A -2.7587
359 R A -1.7923
360 I A 0.4397
361 R A -0.4262
362 N A -1.3040
363 L A 0.0000
364 K A -1.9935
365 I A 0.0000
366 S A -0.8076
367 G A -0.4802
368 T A -0.6545
369 T A -0.9596
370 D A -1.3489
371 E A -1.2940
372 Y A -0.9606
373 G A -1.2181
374 R A -1.4566
375 P A -0.9467
376 L A 0.0000
377 L A 0.0000
378 L A 0.0000
379 L A 0.0000
380 N A -1.8685
381 N A -2.1152
382 K A -1.8930
383 L A -0.8363
384 W A -1.0224
385 S A -1.0098
386 D A -2.0054
387 P A -1.2287
388 V A -0.6397
389 E A -2.0397
390 E A -1.3072
391 K A -1.7946
392 P A 0.0000
393 C A -1.3939
394 L A -0.8298
395 G A -0.9086
396 T A 0.0000
397 T A 0.0000
398 E A 0.0000
399 I A -0.4970
400 W A 0.0000
401 S A -0.3984
402 F A 0.0000
403 V A -0.3505
404 N A 0.0000
405 V A -0.1743
406 T A -0.3530
407 N A -0.8485
408 V A 0.2112
409 P A 0.0413
410 H A 0.0000
411 P A 0.0000
412 M A 0.0000
413 H A 0.0000
414 I A 0.0000
415 H A 0.0000
416 L A 0.0000
417 V A 0.0000
418 Q A -0.7418
419 F A 0.0000
420 Q A 0.0000
421 L A 0.0000
422 L A -0.3671
423 D A -0.3594
424 H A 0.0027
425 R A 0.0000
426 A A 0.2451
427 F A 0.6225
428 N A 0.3570
429 V A 0.5725
430 E A -0.4454
431 L A 1.1327
432 Y A 0.4715
433 N A -1.7661
434 E A -2.5613
435 N A -2.5780
436 G A -1.7168
437 Q A -1.5817
438 I A 0.5165
439 E A 0.6952
440 L A 1.1968
441 V A 0.8852
442 G A 0.0671
443 P A 0.0816
444 T A 0.2824
445 I A 0.6632
446 P A -0.1769
447 P A 0.0000
448 K A -2.0769
449 I A -1.1689
450 N A -2.0633
451 E A -2.6020
452 R A -1.6901
453 G A 0.0000
454 W A -0.2087
455 K A -0.3100
456 D A 0.0000
457 T A 0.0000
458 I A 0.0000
459 T A -0.2388
460 A A 0.0000
461 P A -0.0472
462 A A -0.1281
463 G A 0.0471
464 Q A 0.0103
465 I A -0.1155
466 T A 0.0000
467 R A -0.1662
468 V A 0.0000
469 I A 0.0000
470 A A 0.0000
471 R A -1.3872
472 F A 0.0000
473 A A -0.6291
474 P A -0.5146
475 F A 0.0000
476 S A -0.5572
477 G A 0.0000
478 Y A -0.3096
479 Y A 0.0000
480 V A 0.0000
481 W A 0.0000
482 H A 0.0000
483 C A 0.0000
484 H A -0.1535
485 I A 0.0762
486 L A 0.0000
487 E A 0.0000
488 H A -0.4278
489 E A -0.5038
490 D A -0.7190
491 Y A 0.0000
492 D A -0.8320
493 M A 0.0000
494 M A 0.0000
495 R A 0.0000
496 P A 0.0000
497 F A 0.0000
498 V A 0.0000
499 V A 0.0000
500 I A 0.0000
501 D A -2.2555
502 P A -2.3260
503 K A -2.9728
504 T A -3.3329
505 E A -4.5249
506 K A -4.6572
507 E A -4.7565
508 R A -5.1371
509 R A -4.0336
510 L A -1.7577
511 E A -2.5817
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Laboratory of Theory of Biopolymers 2018