Project name: fucoidan

Status: done

Started: 2020-11-20 12:01:42
Settings
Chain sequence(s) A: GIEYNASWMAGTWGITQRVDGGYKLDNSADSSNWQAGAEEIVTNIPAAEYVITSFTHPAHGHLFTLRTNNNVDVSAIHPDMVPTLENEKIILDVINIYRAAGKKVILYLNSAGPSMAEERGDTDIQAAWDEYYINEWDGDEAAAWRNLARGYVERFDGLVDGYWLDNSRNLPGEVSDFVAMLRSVDPELTIAVNYDQHYFTDDNGEYLYVDSDGLDDEDESDYKIVKHVVTNEYMDFTNGHVTPLGRGAPPNSWAYEEYTIPDMIEVPWETYDGSKYALKHGWFPIRNSWSGSKAELMFDVEQAYRFVRTVTDGGAAMTWSTTQDNGYMTADEMSIMIEISNRMTQTPKPDYSVYERPKGAYLVSEI
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:02)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:06:59)
[CRITICAL]   pyMol:    Pymol encountered an error: /bin/sh: pymol: command not found Movie         
                       creation failed.                                                            (00:06:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:06)
Show buried residues

Minimal score value
-4.1789
Maximal score value
1.8276
Average score
-0.7667
Total score value
-281.3675

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
36 G A 0.1915
37 I A 1.3849
38 E A -0.0379
39 Y A 0.3420
40 N A -0.3778
41 A A 0.0000
42 S A -0.0181
43 W A -0.0684
44 M A 0.0000
45 A A -0.3284
46 G A -0.9840
47 T A 0.0000
48 W A 0.0000
49 G A 0.0000
50 I A 0.0000
51 T A 0.0000
52 Q A 0.0000
53 R A 0.0000
54 V A 0.0000
55 D A -0.6932
56 G A 0.0000
57 G A 0.0000
58 Y A -1.0213
59 K A -1.4177
60 L A 0.0000
61 D A -2.1699
62 N A -2.2508
63 S A -1.9621
64 A A -2.1971
65 D A -2.5797
66 S A -1.8467
67 S A -1.7685
68 N A -1.4286
69 W A 0.0000
70 Q A -1.4547
71 A A -1.1524
72 G A 0.0000
73 A A 0.0000
74 E A -2.2515
75 E A -2.0125
76 I A 0.0000
77 V A -1.0044
78 T A -0.8961
79 N A -0.9349
80 I A 0.0000
81 P A -0.7323
82 A A -0.7757
83 A A 0.0000
84 E A -2.0335
85 Y A 0.0000
86 V A 0.0000
87 I A 0.0000
88 T A 0.0000
89 S A 0.0000
90 F A 0.0000
91 T A 0.0000
92 H A 0.0000
93 P A -0.1334
94 A A -0.5028
95 H A -0.7202
96 G A 0.0000
97 H A 0.0000
98 L A 0.0000
99 F A 0.0000
100 T A 0.0000
101 L A 0.0000
102 R A -0.8391
103 T A -0.8949
104 N A -1.9412
105 N A -2.3691
106 N A -2.0241
107 V A -1.5214
108 D A -2.2099
109 V A 0.0000
110 S A -0.9027
111 A A -0.5686
112 I A -0.6081
113 H A -0.8686
114 P A -0.8369
115 D A -1.2224
116 M A 0.0000
117 V A 0.0000
118 P A 0.0000
119 T A -0.5275
120 L A 0.0294
121 E A -1.6848
122 N A -1.3923
123 E A 0.0000
124 K A -1.4601
125 I A 0.0000
126 I A 0.0000
127 L A -0.8053
128 D A -1.4585
129 V A 0.0000
130 I A 0.0000
131 N A -1.5399
132 I A -1.1660
133 Y A 0.0000
134 R A -1.5877
135 A A -0.7724
136 A A -1.0534
137 G A -1.3253
138 K A 0.0000
139 K A -1.4082
140 V A 0.0000
141 I A 0.0000
142 L A 0.0000
143 Y A 0.0000
144 L A 0.0000
145 N A 0.0000
146 S A 0.0000
147 A A 0.0000
148 G A 0.0000
149 P A 0.0000
150 S A -0.8453
151 M A 0.0000
152 A A 0.0000
153 E A -3.4475
154 E A -3.3869
155 R A -2.9432
156 G A -2.5823
157 D A -2.4567
158 T A -2.2903
159 D A -2.4019
160 I A 0.0000
161 Q A -2.0773
162 A A -1.5584
163 A A -0.9972
164 W A 0.0000
165 D A -1.3842
166 E A -1.8939
167 Y A -1.3806
168 Y A -1.3223
169 I A -0.8130
170 N A -2.3676
171 E A -2.7659
172 W A -1.9294
173 D A -2.4340
174 G A -1.7876
175 D A -2.1454
176 E A -1.2941
177 A A -1.4109
178 A A -1.1116
179 A A 0.0000
180 W A 0.0000
181 R A -0.9917
182 N A -0.8960
183 L A 0.0000
184 A A 0.0000
185 R A -1.4806
186 G A 0.0000
187 Y A 0.0000
188 V A 0.0000
189 E A -2.9569
190 R A -2.0168
191 F A 0.0000
192 D A -2.4099
193 G A -1.4044
194 L A -1.1211
195 V A 0.0000
196 D A -1.0420
197 G A 0.0000
198 Y A 0.0000
199 W A 0.0000
200 L A 0.0000
201 D A -0.8045
202 N A -1.1887
203 S A 0.0000
204 R A -2.5387
205 N A -1.6768
206 L A 0.0000
207 P A -1.3872
208 G A -2.1978
209 E A -2.7645
210 V A 0.0000
211 S A -1.4240
212 D A -2.0726
213 F A 0.0000
214 V A 0.0000
215 A A -0.8203
216 M A 0.0000
217 L A 0.0000
218 R A -0.9918
219 S A -0.7777
220 V A -1.1926
221 D A -1.7189
222 P A -1.4336
223 E A -2.2211
224 L A 0.0000
225 T A 0.0000
226 I A 0.0000
227 A A 0.0000
228 V A 0.0000
229 N A 0.0000
230 Y A -0.9403
231 D A -2.0828
232 Q A -1.2981
233 H A -1.2649
234 Y A -0.3690
235 F A -0.5573
236 T A -1.4618
237 D A -2.5381
238 D A -3.1406
239 N A -2.9687
240 G A -2.4015
241 E A -2.2398
242 Y A -0.6712
243 L A -0.2563
244 Y A -0.4196
245 V A 0.0000
246 D A -1.4958
247 S A -1.9068
248 D A -1.9641
249 G A -1.2877
250 L A -0.3957
251 D A -2.4592
252 D A -3.1723
253 E A -3.5984
254 D A -4.1789
255 E A -4.1639
256 S A -3.0910
257 D A -3.0685
258 Y A 0.0000
259 K A -1.1820
260 I A 0.0000
261 V A 0.0000
262 K A -0.7679
263 H A 0.0000
264 V A 0.0612
265 V A 0.1718
266 T A -0.1345
267 N A -0.2291
268 E A -0.9746
269 Y A -0.2364
270 M A 0.0000
271 D A 0.0000
272 F A 0.0000
273 T A 0.0000
274 N A -0.2593
275 G A 0.0000
276 H A -0.5915
277 V A 0.0000
278 T A 0.0000
279 P A -0.7801
280 L A -0.7717
281 G A -1.3613
282 R A -2.6017
283 G A -2.3501
284 A A 0.0000
285 P A -0.6808
286 P A 0.0000
287 N A -0.5241
288 S A 0.0000
289 W A 0.0000
290 A A 0.0000
291 Y A 0.0000
292 E A -0.7319
293 E A -0.7956
294 Y A -0.2534
295 T A 0.0000
296 I A 0.0000
297 P A -0.6959
298 D A -0.9847
299 M A 0.0000
300 I A -0.4263
301 E A -1.2910
302 V A 0.0570
303 P A -0.0270
304 W A 0.1486
305 E A -0.2131
306 T A -0.1440
307 Y A 0.1461
308 D A -1.3094
309 G A -0.8144
310 S A -0.1620
311 K A 0.0000
312 Y A 0.1448
313 A A 0.0000
314 L A 0.0000
315 K A 0.0000
316 H A 0.0000
317 G A 0.0000
318 W A 0.0000
319 F A 0.0000
320 P A 0.0000
321 I A 0.0000
322 R A 0.0000
323 N A -1.2479
324 S A -0.7633
325 W A -0.0136
326 S A -0.5228
327 G A -1.1799
328 S A -1.7263
329 K A -2.3605
330 A A -1.7663
331 E A -2.0951
332 L A -1.0241
333 M A -0.5617
334 F A 0.0000
335 D A -1.7998
336 V A -1.1472
337 E A -1.1072
338 Q A -0.7749
339 A A 0.0000
340 Y A 0.0000
341 R A -0.2818
342 F A 0.0000
343 V A 0.0000
344 R A -1.2069
345 T A -0.7036
346 V A 0.0000
347 T A 0.0000
348 D A -1.9385
349 G A -1.1397
350 G A -0.8285
351 A A 0.0000
352 A A 0.0000
353 M A 0.0000
354 T A 0.0000
355 W A 0.0000
356 S A 0.0000
357 T A 0.0000
358 T A 0.0000
359 Q A -1.0001
360 D A -1.8094
361 N A -1.8886
362 G A 0.0000
363 Y A -0.6541
364 M A 0.0000
365 T A -0.8662
366 A A -0.4532
367 D A -0.9264
368 E A 0.0000
369 M A 0.0000
370 S A -0.6137
371 I A 0.0000
372 M A 0.0000
373 I A -0.2816
374 E A -1.2311
375 I A 0.0000
376 S A 0.0000
377 N A -1.9758
378 R A -1.8593
379 M A 0.0000
380 T A -1.3388
381 Q A -1.8502
382 T A -1.0967
383 P A -1.3593
384 K A -2.0879
385 P A -1.8113
386 D A -1.7349
387 Y A -0.4556
388 S A 0.0926
389 V A 1.1055
390 Y A -0.0490
391 E A -1.7829
392 R A -1.7254
393 P A -1.3851
394 K A -1.7597
395 G A -0.8566
396 A A 0.0000
397 Y A 0.5785
398 L A 0.0000
399 V A 0.7455
400 S A 0.2770
401 E A 0.3578
402 I A 1.8276
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Laboratory of Theory of Biopolymers 2018