Project name: BoNT C

Status: done

Started: 2021-10-14 19:56:11
Settings
Chain sequence(s) A: HHHHHHFNNINDSKILSLQNRKNTLVDTSGYNAEVSEEGDVQLNPIFPFDFKLGSSGEDRGKVIVTQNENIVYNSMYESFSISFWIRINKWVSNLPGYTIIDSVKNNSGWSIGIISNFLVFTLKQNEDSEQSINFSYDISNNAPGYNKWFFVTVTNNMMGNMKIYINGKLIDTIKVKELTGINFSKTITFEINKIPDTGLITSDSDNINMWIRDFYIFAKELDGKDINILFNSLQYTNVVKDYWGNDLRYNKEYYMVNIDYLNRYMYANSRQIVFNTRRNNNDFNEGYKIIIKRIRGNTNDTRVRGGDILYFDMTINNKAYNLFMKNETMYADNHSTEDIYAIGLREQTKDINDNIIFQIQPMNNTYYYASQIFKSNFNGENISGICSIGTYRFRLGGDWYRHNYLVPTVKQGNYASLLESTSTHWGFVPVSE
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                                        (00:00:02)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:18:30)
[CRITICAL]   pyMol:    Pymol encountered an error: /bin/sh: pymol: command not found Movie         
                       creation failed.                                                            (00:18:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:18:36)
Show buried residues

Minimal score value
-4.3799
Maximal score value
1.3473
Average score
-0.9245
Total score value
-400.3164

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 H A -2.1217
2 H A -2.2935
3 H A -2.4941
4 H A -2.2468
5 H A -1.9317
6 H A -1.7469
7 F A -0.6059
8 N A -2.1889
9 N A -2.5461
10 I A 0.0000
11 N A -2.1302
12 D A -2.8100
13 S A -1.8254
14 K A -1.2455
15 I A 0.0000
16 L A 0.0000
17 S A 0.0000
18 L A 0.0000
19 Q A -0.7757
20 N A 0.0000
21 R A -2.8000
22 K A -3.1017
23 N A -2.6773
24 T A -1.6025
25 L A 0.0000
26 V A -0.9503
27 D A -0.9602
28 T A -0.5678
29 S A -0.8124
30 G A -0.8298
31 Y A -1.1722
32 N A -1.8085
33 A A 0.0000
34 E A -2.1291
35 V A -0.9394
36 S A -1.0198
37 E A -1.4362
38 E A -2.3674
39 G A -2.6005
40 D A -2.7158
41 V A -1.9234
42 Q A -1.5880
43 L A -0.8717
44 N A -0.7709
45 P A -0.6327
46 I A 0.1795
47 F A 0.0000
48 P A -0.8588
49 F A -0.4743
50 D A 0.0000
51 F A 0.0000
52 K A -1.1086
53 L A 0.0000
54 G A -1.9938
55 S A 0.0000
56 S A -2.6901
57 G A -3.1104
58 E A -3.6146
59 D A -3.9498
60 R A -3.8855
61 G A 0.0000
62 K A -1.5735
63 V A 0.0000
64 I A -0.5373
65 V A 0.0000
66 T A -1.5718
67 Q A 0.0000
68 N A -3.2500
69 E A -3.5995
70 N A -2.7606
71 I A 0.0000
72 V A -2.1109
73 Y A 0.0000
74 N A -2.1776
75 S A -0.8669
76 M A -0.3878
77 Y A 0.3923
78 E A -1.2714
79 S A -0.8201
80 F A 0.0000
81 S A 0.0000
82 I A 0.0000
83 S A 0.0000
84 F A 0.0000
85 W A 0.0000
86 I A 0.0000
87 R A -0.4544
88 I A 0.0000
89 N A -1.3865
90 K A -2.0882
91 W A 0.0000
92 V A 0.0000
93 S A -1.0715
94 N A -1.5572
95 L A 0.0000
96 P A -0.5301
97 G A -0.0709
98 Y A 0.0000
99 T A 0.1491
100 I A 0.0000
101 I A 0.0000
102 D A -0.3301
103 S A 0.0000
104 V A -1.3892
105 K A -2.9406
106 N A -3.2657
107 N A -3.1898
108 S A 0.0000
109 G A 0.0000
110 W A 0.0000
111 S A -0.1141
112 I A 0.0000
113 G A 0.0000
114 I A 0.0000
115 I A 0.0432
116 S A -0.5610
117 N A -0.8566
118 F A -0.4489
119 L A 0.0000
120 V A -0.1146
121 F A 0.0000
122 T A -0.4925
123 L A 0.0000
124 K A -1.6016
125 Q A -2.2536
126 N A -3.1060
127 E A -4.3799
128 D A -3.6250
129 S A -2.9771
130 E A -3.1968
131 Q A -2.8053
132 S A -2.4429
133 I A -1.6519
134 N A -1.4225
135 F A -0.6850
136 S A -0.5723
137 Y A 0.0000
138 D A -1.2747
139 I A 0.0000
140 S A -1.3656
141 N A -2.1014
142 N A -1.8422
143 A A -0.8472
144 P A -0.1330
145 G A 0.0000
146 Y A -0.1678
147 N A -0.6898
148 K A -0.4033
149 W A 0.0000
150 F A 0.0000
151 F A 0.0000
152 V A 0.0000
153 T A 0.0000
154 V A 0.0000
155 T A 0.0000
156 N A 0.0000
157 N A -0.7821
158 M A 0.1193
159 M A 0.1642
160 G A 0.0000
161 N A -1.3617
162 M A 0.0000
163 K A -0.9140
164 I A 0.0000
165 Y A 0.0000
166 I A -0.0346
167 N A 0.0000
168 G A 0.0000
169 K A -1.4025
170 L A -0.1528
171 I A -0.0037
172 D A -0.6145
173 T A -0.7458
174 I A -1.1043
175 K A -2.2790
176 V A 0.0000
177 K A -2.6302
178 E A -2.1524
179 L A -0.9679
180 T A -0.4113
181 G A -0.6275
182 I A 0.0000
183 N A -2.2342
184 F A 0.0000
185 S A 0.0000
186 K A -3.1660
187 T A -1.8028
188 I A 0.0000
189 T A 0.0000
190 F A 0.0000
191 E A -0.2469
192 I A 0.0000
193 N A 0.0000
194 K A 0.0000
195 I A 0.7496
196 P A -0.0432
197 D A -1.1635
198 T A -1.5597
199 G A -0.2426
200 L A 1.3473
201 I A 0.9854
202 T A 0.0000
203 S A -0.7180
204 D A -2.2391
205 S A -2.4226
206 D A -2.4978
207 N A -2.4841
208 I A 0.0000
209 N A -1.3306
210 M A 0.0000
211 W A -0.3792
212 I A 0.0000
213 R A 0.0000
214 D A 0.0000
215 F A 0.0000
216 Y A 0.0000
217 I A 0.0000
218 F A 0.0000
219 A A -1.0507
220 K A -1.3821
221 E A -1.8064
222 L A 0.0000
223 D A -2.3137
224 G A -2.0921
225 K A -2.5643
226 D A -1.8899
227 I A 0.0000
228 N A -2.0017
229 I A -1.1206
230 L A 0.0000
231 F A 0.0000
232 N A -0.7264
233 S A -0.3921
234 L A 0.1009
235 Q A 0.0092
236 Y A 0.1797
237 T A -0.8739
238 N A -1.5937
239 V A 0.0000
240 V A 0.0000
241 K A 0.0000
242 D A 0.0000
243 Y A 0.0000
244 W A -0.0509
245 G A 0.0000
246 N A -0.4131
247 D A 0.0000
248 L A 0.0000
249 R A -1.7873
250 Y A 0.0000
251 N A -2.2842
252 K A -1.7576
253 E A -1.5292
254 Y A 0.0000
255 Y A 0.0000
256 M A 0.0000
257 V A 0.0000
258 N A 0.0000
259 I A 0.2396
260 D A -0.9504
261 Y A -0.1556
262 L A 0.6059
263 N A -1.4482
264 R A -1.4553
265 Y A 0.0000
266 M A 0.0000
267 Y A -0.3741
268 A A -0.9066
269 N A -1.4807
270 S A -1.3171
271 R A -1.9398
272 Q A 0.0000
273 I A 0.0000
274 V A 0.0000
275 F A 0.0000
276 N A -1.8615
277 T A -1.9245
278 R A -3.4273
279 R A -3.8679
280 N A -3.3682
281 N A -3.4934
282 N A -2.8913
283 D A -2.4758
284 F A -0.7563
285 N A -1.6147
286 E A -2.0116
287 G A -0.7995
288 Y A -0.5856
289 K A -1.0977
290 I A 0.0000
291 I A -0.9762
292 I A 0.0000
293 K A -1.7263
294 R A -2.6473
295 I A -1.1648
296 R A -1.6540
297 G A -2.0340
298 N A -2.3191
299 T A -2.0677
300 N A -2.0284
301 D A -1.4347
302 T A -1.6656
303 R A -1.4331
304 V A 0.0000
305 R A -2.0116
306 G A -1.8902
307 G A -1.4895
308 D A 0.0000
309 I A -0.8617
310 L A 0.0000
311 Y A -0.4640
312 F A 0.0000
313 D A 0.0000
314 M A 0.0000
315 T A -1.3607
316 I A 0.0000
317 N A -2.3545
318 N A -2.6174
319 K A -2.7611
320 A A -1.7416
321 Y A -1.4155
322 N A 0.0000
323 L A 0.0000
324 F A 0.0000
325 M A 0.0000
326 K A -1.8896
327 N A -2.4981
328 E A -2.5473
329 T A -1.4241
330 M A 0.0000
331 Y A -0.5826
332 A A -1.4746
333 D A -2.6976
334 N A -2.5468
335 H A -2.2594
336 S A -1.7229
337 T A -1.5729
338 E A -2.4193
339 D A -2.3121
340 I A 0.0000
341 Y A -1.3045
342 A A 0.0000
343 I A 0.0000
344 G A 0.0000
345 L A 0.0000
346 R A -2.0306
347 E A -2.5183
348 Q A -2.6248
349 T A -2.5064
350 K A -3.1788
351 D A -3.0144
352 I A -1.7014
353 N A -2.3446
354 D A -1.8208
355 N A -1.3612
356 I A 0.0000
357 I A 0.0000
358 F A 0.0000
359 Q A -0.2220
360 I A 0.0000
361 Q A -1.0629
362 P A -1.0071
363 M A 0.0000
364 N A -1.6434
365 N A -0.6320
366 T A 0.1207
367 Y A 1.0393
368 Y A 0.4575
369 Y A 0.0000
370 A A 0.0000
371 S A 0.0000
372 Q A 0.0000
373 I A 0.0000
374 F A 0.0000
375 K A 0.0000
376 S A 0.0000
377 N A -1.6690
378 F A -1.1361
379 N A -2.0801
380 G A -1.8595
381 E A -2.5293
382 N A -1.9480
383 I A -0.3426
384 S A -0.4551
385 G A 0.0000
386 I A 0.0000
387 C A 0.0000
388 S A 0.0000
389 I A 0.0000
390 G A -0.2223
391 T A -0.7877
392 Y A 0.0000
393 R A -1.4414
394 F A 0.0000
395 R A -2.4317
396 L A -1.4063
397 G A -1.0785
398 G A 0.0000
399 D A -1.7576
400 W A 0.3505
401 Y A 0.2355
402 R A -1.6680
403 H A -1.6485
404 N A -1.6214
405 Y A -0.8246
406 L A 0.0000
407 V A 0.0000
408 P A 0.0000
409 T A 0.0000
410 V A 0.0000
411 K A -0.9283
412 Q A -1.1572
413 G A -1.6462
414 N A -1.4223
415 Y A -0.2312
416 A A -0.1388
417 S A -0.4274
418 L A -0.1755
419 L A -0.0392
420 E A -1.5107
421 S A -0.8678
422 T A -0.7432
423 S A -0.5942
424 T A 0.0000
425 H A -0.3512
426 W A 0.0000
427 G A 0.0000
428 F A 0.0000
429 V A 0.0000
430 P A 0.0000
431 V A -0.0570
432 S A -0.8130
433 E A -1.9270
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Laboratory of Theory of Biopolymers 2018