Project name: 30-660

Status: done

Started: 2025-02-10 04:17:07
Settings
Chain sequence(s) A: MGSSHHHHHHSSGENLYFQGAMAVERNSGDLQLPQEIAMLVPNKTQVVPKSGGEGKVKDIFASPALVRAGGVMIAFVEGRTKNKLFPEVIDLSSSDIVAGYIKAPETWQSLVAEVTKEYWQAHTVLESANNSNHRVGVARLPTGITRGNKVFLLVGSYEERREIDDYIWKAEAWNIKVIEGEATQSTEVQPTQPINWSEPKPLFQTDSPNNKGDLKEFLGGGGSGIVMGNGTLVFPLTAKDESNKVFSLITYSTDDGQKWEIPGGVSSVACRSPRVTEWEEGTLLMVTYCEDGRKVFESRDMGKTWTEARGTLPGVWLKSGPELPEVSLRVDALITATIEGRKVMLYTQKVRHFLEVDEPNALHLWVTDNNRTFHLGPFSVDSAENKTFANTLLYSDDALHLLQAKGDHESTAVSLARLTEELNTI
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:06:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:14)
Show buried residues

Minimal score value
-4.0184
Maximal score value
2.1467
Average score
-0.8967
Total score value
-381.9899

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 0.7752
2 G A -0.1939
3 S A -0.6804
4 S A -1.2782
5 H A -2.0041
6 H A -2.3514
7 H A -2.5860
8 H A -2.5599
9 H A -2.3961
10 H A -2.0647
11 S A -1.5436
12 S A -1.5673
13 G A -1.8167
14 E A -2.1161
15 N A -0.9439
16 L A 1.3230
17 Y A 1.9215
18 F A 2.1467
19 Q A 0.2631
20 G A -0.0979
21 A A 0.4691
22 M A 1.0782
23 A A 0.2631
24 V A 0.3970
25 E A -1.9746
26 R A -3.4242
27 N A -3.0456
28 S A -1.8757
29 G A -1.7157
30 D A -2.1099
31 L A 0.0457
32 Q A -1.5593
33 L A -0.6156
34 P A -1.2477
35 Q A -1.4938
36 E A -1.9127
37 I A 0.0000
38 A A -0.2483
39 M A 0.0000
40 L A 0.0000
41 V A -0.4747
42 P A -1.3044
43 N A -2.2283
44 K A -2.4709
45 T A 0.0000
46 Q A -2.1244
47 V A 0.0000
48 V A -1.5806
49 P A -1.7935
50 K A -1.5334
51 S A -1.3092
52 G A -1.4665
53 G A -1.9918
54 E A -2.7642
55 G A -2.3831
56 K A -2.5488
57 V A -1.2930
58 K A 0.0000
59 D A -1.3925
60 I A 0.0000
61 F A 0.0000
62 A A -0.1286
63 S A -0.0448
64 P A 0.0000
65 A A 0.0000
66 L A 0.0000
67 V A 0.0000
68 R A -1.0615
69 A A 0.0000
70 G A -1.7451
71 G A -1.7003
72 V A 0.0000
73 M A 0.0000
74 I A 0.0000
75 A A 0.0000
76 F A 0.0000
77 V A 0.0000
78 E A 0.0000
79 G A 0.0000
80 R A -0.8646
81 T A -1.3121
82 K A -1.7552
83 N A -1.7038
84 K A -1.8317
85 L A -0.7183
86 F A 0.0000
87 P A -1.2497
88 E A -1.5231
89 V A 0.2181
90 I A 0.7363
91 D A -1.5910
92 L A 0.0000
93 S A 0.0000
94 S A 0.0000
95 S A 0.0000
96 D A -0.9142
97 I A 0.0000
98 V A 0.0000
99 A A 0.0000
100 G A 0.0000
101 Y A 0.0000
102 I A 0.0000
103 K A -1.8139
104 A A -1.3869
105 P A -1.5791
106 E A -2.6601
107 T A -1.2221
108 W A -1.1719
109 Q A -1.2935
110 S A -1.0950
111 L A 0.0000
112 V A -0.3641
113 A A -0.3779
114 E A -0.8101
115 V A 0.0000
116 T A -0.6666
117 K A -1.3065
118 E A -1.6362
119 Y A -0.0827
120 W A -0.5439
121 Q A -0.8797
122 A A 0.0000
123 H A -0.8789
124 T A 0.0000
125 V A 0.0000
126 L A 0.0000
127 E A -1.6985
128 S A -1.3456
129 A A -1.3494
130 N A -2.4811
131 N A -2.6077
132 S A -2.2568
133 N A -2.1757
134 H A -1.8127
135 R A -2.5379
136 V A 0.0000
137 G A 0.0000
138 V A 0.0000
139 A A 0.0000
140 R A -0.7708
141 L A -0.1461
142 P A 0.0000
143 T A 0.0000
144 G A 0.0000
145 I A 0.0000
146 T A -1.0284
147 R A -1.7290
148 G A -1.6795
149 N A -2.0294
150 K A -2.3635
151 V A 0.0000
152 F A 0.0000
153 L A 0.0000
154 L A 0.0000
155 V A 0.0000
156 G A 0.0000
157 S A -0.7215
158 Y A 0.0000
159 E A 0.0000
160 E A -1.5261
161 R A -1.3853
162 R A -0.8436
163 E A -0.4130
164 I A 0.8103
165 D A -1.2947
166 D A -1.2253
167 Y A 0.8129
168 I A 0.6518
169 W A -0.1376
170 K A -1.0746
171 A A -0.8869
172 E A -0.9520
173 A A -0.6180
174 W A -0.9415
175 N A -1.5278
176 I A 0.0000
177 K A -1.0241
178 V A 0.0000
179 I A 0.0000
180 E A -1.7407
181 G A 0.0000
182 E A -2.5259
183 A A 0.0000
184 T A -1.7552
185 Q A -1.8590
186 S A -1.3094
187 T A -1.0384
188 E A -1.6382
189 V A 0.2837
190 Q A -1.0729
191 P A -1.1919
192 T A -0.7068
193 Q A -0.7746
194 P A -1.3163
195 I A 0.0000
196 N A -1.8809
197 W A -1.6584
198 S A -1.7365
199 E A -2.2022
200 P A -1.4959
201 K A -1.5683
202 P A -1.1479
203 L A 0.0000
204 F A -1.2927
205 Q A -2.0726
206 T A -1.5883
207 D A -2.6009
208 S A -2.4853
209 P A -2.5129
210 N A -3.6219
211 N A -3.3130
212 K A -3.3576
213 G A -3.1333
214 D A -4.0184
215 L A -3.1446
216 K A -3.2747
217 E A -2.1810
218 F A 0.0000
219 L A -0.4745
220 G A 0.0000
221 G A 0.0000
222 G A 0.0000
223 G A 0.0000
224 S A 0.1476
225 G A 0.0000
226 I A 0.4251
227 V A 0.2900
228 M A 0.0000
229 G A -1.6233
230 N A -1.7755
231 G A -1.0791
232 T A 0.0000
233 L A 0.0000
234 V A 0.0000
235 F A 0.0000
236 P A 0.0000
237 L A 0.0000
238 T A -0.1710
239 A A 0.0000
240 K A -2.3845
241 D A -3.2922
242 E A -3.6828
243 S A -2.4391
244 N A -3.0689
245 K A -2.1102
246 V A 0.0000
247 F A 0.0370
248 S A 0.0000
249 L A 0.0000
250 I A 0.0000
251 T A 0.0000
252 Y A -0.5813
253 S A 0.0000
254 T A -1.4298
255 D A -1.6368
256 D A -2.0701
257 G A 0.0000
258 Q A -2.4727
259 K A -2.9566
260 W A -1.9561
261 E A -1.9996
262 I A -1.0830
263 P A 0.0000
264 G A -1.6814
265 G A 0.0000
266 V A 0.5533
267 S A 0.0000
268 S A 0.2391
269 V A 0.6864
270 A A -0.7152
271 C A 0.0000
272 R A -0.8795
273 S A -0.3932
274 P A 0.0000
275 R A 0.0000
276 V A 0.0000
277 T A 0.0000
278 E A -0.9702
279 W A -1.5696
280 E A -3.1567
281 E A -3.3509
282 G A -2.4864
283 T A 0.0000
284 L A 0.0000
285 L A 0.0000
286 M A 0.0000
287 V A 0.0000
288 T A 0.0000
289 Y A -1.1572
290 C A 0.0000
291 E A -3.1017
292 D A -3.2085
293 G A 0.0000
294 R A 0.0000
295 K A -1.5267
296 V A 0.0000
297 F A 0.0000
298 E A -1.4194
299 S A 0.0000
300 R A -2.9692
301 D A -2.0757
302 M A -1.1767
303 G A 0.0000
304 K A -2.0935
305 T A -1.3130
306 W A -0.9797
307 T A -1.1605
308 E A -1.9956
309 A A -1.8198
310 R A -2.5348
311 G A -1.7708
312 T A -1.4308
313 L A 0.0000
314 P A -1.1422
315 G A -0.2838
316 V A 0.0000
317 W A -0.6542
318 L A -0.9435
319 K A -2.4252
320 S A -2.4344
321 G A -1.7965
322 P A -1.4199
323 E A -2.2028
324 L A -1.3818
325 P A -1.3530
326 E A -2.0512
327 V A -0.3018
328 S A 0.0000
329 L A 0.0000
330 R A -0.5420
331 V A 0.0000
332 D A 0.0000
333 A A 0.0000
334 L A 0.0000
335 I A 0.3028
336 T A -0.0510
337 A A 0.0000
338 T A -1.7642
339 I A -2.0145
340 E A -2.7935
341 G A -2.4202
342 R A -3.0538
343 K A -2.4460
344 V A 0.0000
345 M A 0.0000
346 L A 0.0000
347 Y A 0.0000
348 T A 0.0000
349 Q A 0.0000
350 K A 0.0000
351 V A 0.2377
352 R A -0.3466
353 H A -0.4061
354 F A 1.6578
355 L A 1.2405
356 E A -0.9442
357 V A 0.2995
358 D A -1.9597
359 E A -2.0879
360 P A -1.4352
361 N A -0.9670
362 A A -0.3475
363 L A 0.0000
364 H A -0.2131
365 L A 0.0000
366 W A 0.1064
367 V A 0.0000
368 T A 0.0000
369 D A -1.8086
370 N A -1.9413
371 N A -2.5671
372 R A -2.4865
373 T A -1.0609
374 F A 0.3169
375 H A -0.2116
376 L A -0.3215
377 G A -0.3169
378 P A -0.0202
379 F A 0.0000
380 S A 0.0000
381 V A 0.0793
382 D A 0.0000
383 S A -1.3429
384 A A -1.3918
385 E A -2.7553
386 N A -2.3523
387 K A -1.7106
388 T A 0.0000
389 F A -0.1121
390 A A 0.0946
391 N A 0.0000
392 T A 0.0000
393 L A 0.0000
394 L A 0.0668
395 Y A -0.4498
396 S A -1.5624
397 D A -2.9484
398 D A -2.9533
399 A A 0.0000
400 L A 0.0000
401 H A 0.0000
402 L A 0.0000
403 L A 0.0000
404 Q A 0.0000
405 A A 0.0000
406 K A -1.1927
407 G A 0.0000
408 D A -2.7497
409 H A -2.9009
410 E A -2.9991
411 S A -2.1320
412 T A 0.0000
413 A A -0.3168
414 V A 0.0000
415 S A -0.4387
416 L A 0.0000
417 A A 0.0000
418 R A -1.1245
419 L A 0.0000
420 T A -1.5882
421 E A -2.3772
422 E A -1.4743
423 L A -1.1878
424 N A -1.7627
425 T A -0.8997
426 I A -0.3056
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Laboratory of Theory of Biopolymers 2018