Project name: 2-30-660

Status: done

Started: 2025-02-10 04:21:20
Settings
Chain sequence(s) A: MGSSHHHHHHSSGENLYFQGAMAVERNSGDLQLPQEIAMLVPNKTQVVPKSGGEGKVKDIFASPALVRAGGVMIAFVEGRTKNKLFPEVIDLSSSDIVAGYIKAPETWQSLVAEVTKEYWQAHTVLESANNSNHRVGVARLPTGITRGNKVFLLVGSYEERREIDDYIWKAEAWNIKVIEGEATQSTEVQPTQPINWSEPKPLFQTDSPNNKGDLKEFLGGGGSGIVMGNGTLVFPLTAKDESNKVFSLITYSTDDGQKWEIPGGVSSVACRSPRVTEWEEGTLLMVTYCEDGRKVFESRDMGKTWTEARGTLPGVWLKSGPELPEVSLRVDALITATIEGRKVMLYTQKVRHFREVDEPNALHLWVTDNNRTFHLGPFSVDSAENKTFANTLLYSDDALHLLQAKGDHESTAVSLARLTEELNTI
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                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:06:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:16)
Show buried residues

Minimal score value
-3.6332
Maximal score value
2.1575
Average score
-0.9392
Total score value
-400.1096

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 0.7572
2 G A -0.2285
3 S A -0.6533
4 S A -1.1468
5 H A -2.0673
6 H A -2.3670
7 H A -2.6057
8 H A -2.5838
9 H A -2.3971
10 H A -1.9832
11 S A -1.4768
12 S A -1.2537
13 G A -1.6676
14 E A -2.1972
15 N A -0.9640
16 L A 1.4106
17 Y A 2.0861
18 F A 2.1575
19 Q A 0.0376
20 G A -0.1273
21 A A 0.5238
22 M A 1.1760
23 A A 0.7295
24 V A 0.3540
25 E A -2.0167
26 R A -2.8860
27 N A -2.8341
28 S A -2.2524
29 G A -2.1928
30 D A -2.2956
31 L A -1.4535
32 Q A -1.5512
33 L A -0.4663
34 P A -1.3429
35 Q A -2.3021
36 E A -2.1737
37 I A -0.8100
38 A A -0.0446
39 M A 0.0000
40 L A 0.0000
41 V A -0.2580
42 P A -1.1554
43 N A -2.1106
44 K A -2.3330
45 T A 0.0000
46 Q A -1.8312
47 V A 0.0000
48 V A -1.6128
49 P A -2.0598
50 K A -2.2251
51 S A -1.5997
52 G A -1.6063
53 G A -2.0159
54 E A -2.6517
55 G A -2.2314
56 K A -2.2598
57 V A -1.0037
58 K A 0.0000
59 D A -1.2310
60 I A 0.0000
61 F A 0.0000
62 A A 0.0064
63 S A 0.0495
64 P A 0.0000
65 A A 0.0000
66 L A 0.0000
67 V A 0.0000
68 R A -0.9800
69 A A 0.0000
70 G A -1.5996
71 G A -1.3083
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 0.0000
81 T A -0.9248
82 K A -1.4774
83 N A -1.5717
84 K A -1.9099
85 L A -0.6817
86 F A 0.0000
87 P A -1.2172
88 E A -1.4519
89 V A 0.0660
90 I A 0.4685
91 D A -1.5397
92 L A 0.0000
93 S A 0.0000
94 S A 0.0000
95 S A 0.0000
96 D A -0.7607
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 -0.9914
104 A A -0.9669
105 P A -1.3081
106 E A -2.3672
107 T A -1.3105
108 W A 0.0000
109 Q A -1.4070
110 S A -1.1097
111 L A 0.0000
112 V A -0.5415
113 A A -0.8722
114 E A -0.9831
115 V A 0.0000
116 T A -1.1011
117 K A -2.2083
118 E A -2.0556
119 Y A -0.3405
120 W A -0.8036
121 Q A -1.0251
122 A A 0.0000
123 H A -1.0032
124 T A 0.0000
125 V A 0.0000
126 L A 0.0000
127 E A -1.8947
128 S A -1.3179
129 A A -1.4112
130 N A -2.5118
131 N A -2.6150
132 S A -2.2421
133 N A -2.3513
134 H A -1.9600
135 R A -2.8054
136 V A 0.0000
137 G A 0.0000
138 V A 0.0000
139 A A 0.0000
140 R A -0.2306
141 L A 0.0707
142 P A 0.0000
143 T A 0.0000
144 G A 0.0000
145 I A 0.0000
146 T A -1.2737
147 R A -2.2197
148 G A -1.9207
149 N A -2.3549
150 K A -2.9331
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 -0.7974
158 Y A -1.1024
159 E A -2.1398
160 E A -2.2922
161 R A -2.5200
162 R A -1.5122
163 E A -1.2294
164 I A 0.4441
165 D A -1.4967
166 D A -1.4589
167 Y A 0.4963
168 I A 0.1579
169 W A -0.8293
170 K A -2.1167
171 A A -1.8987
172 E A -2.6100
173 A A -1.5523
174 W A -1.2117
175 N A -1.7306
176 I A 0.0000
177 K A -1.3678
178 V A 0.0000
179 I A 0.0000
180 E A -2.1576
181 G A 0.0000
182 E A -3.1613
183 A A 0.0000
184 T A -1.7016
185 Q A -1.8522
186 S A -1.2827
187 T A -1.0081
188 E A -1.6143
189 V A 0.2822
190 Q A -1.1132
191 P A -1.1255
192 T A -0.7591
193 Q A -1.0219
194 P A 0.0000
195 I A 0.0000
196 N A -2.1226
197 W A -1.8994
198 S A -1.9496
199 E A -2.4543
200 P A -1.9937
201 K A -2.5167
202 P A -1.7448
203 L A 0.0000
204 F A -1.8007
205 Q A -1.9994
206 T A -1.5672
207 D A -2.4283
208 S A -2.4747
209 P A -1.9683
210 N A -2.6365
211 N A -2.5999
212 K A -3.0564
213 G A -2.9102
214 D A -3.6332
215 L A -2.7256
216 K A -3.0021
217 E A -2.1073
218 F A 0.0000
219 L A 0.0000
220 G A 0.0000
221 G A 0.0000
222 G A 0.0000
223 G A 0.0000
224 S A 0.0616
225 G A 0.0000
226 I A 0.2992
227 V A 0.1007
228 M A 0.0000
229 G A -1.6000
230 N A -1.7147
231 G A -1.1695
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 0.0000
239 A A 0.0000
240 K A -1.8204
241 D A 0.0000
242 E A -3.4332
243 S A -2.4451
244 N A -2.8411
245 K A -1.9071
246 V A 0.0000
247 F A -0.0344
248 S A 0.0000
249 L A 0.0000
250 I A 0.0000
251 T A 0.0000
252 Y A -0.7974
253 S A 0.0000
254 T A -1.6950
255 D A -2.1370
256 D A -2.9493
257 G A 0.0000
258 Q A -2.7713
259 K A -3.1765
260 W A -2.2301
261 E A -2.1648
262 I A 0.0000
263 P A 0.0000
264 G A -1.6631
265 G A 0.0000
266 V A 0.4787
267 S A 0.0000
268 S A 0.0076
269 V A 0.6667
270 A A -0.8258
271 C A 0.0000
272 R A -1.6125
273 S A -0.8162
274 P A 0.0000
275 R A -0.3574
276 V A 0.0000
277 T A 0.0000
278 E A -1.2202
279 W A 0.0000
280 E A -3.1945
281 E A -3.3353
282 G A -2.4072
283 T A -2.0098
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 -1.4718
290 C A 0.0000
291 E A -3.1891
292 D A -3.1836
293 G A 0.0000
294 R A 0.0000
295 K A -1.4920
296 V A 0.0000
297 F A 0.0000
298 E A -1.3553
299 S A 0.0000
300 R A -2.5370
301 D A -1.7300
302 M A -1.0643
303 G A 0.0000
304 K A -2.0516
305 T A -1.1796
306 W A -0.9151
307 T A -1.1500
308 E A -2.1455
309 A A -1.8971
310 R A -2.5666
311 G A -1.7762
312 T A -1.3934
313 L A 0.0000
314 P A -1.1553
315 G A -0.2979
316 V A 0.0000
317 W A -0.5219
318 L A -0.7627
319 K A -2.2893
320 S A -2.3995
321 G A -1.7772
322 P A -1.2486
323 E A -2.1789
324 L A -1.4595
325 P A -1.2221
326 E A -1.8918
327 V A 0.1358
328 S A 0.0000
329 L A 0.0000
330 R A -0.5309
331 V A 0.0000
332 D A 0.0000
333 A A 0.0000
334 L A 0.0000
335 I A 0.2431
336 T A -0.1451
337 A A 0.0000
338 T A -1.9196
339 I A 0.0000
340 E A -2.9050
341 G A -2.5179
342 R A -3.1781
343 K A -2.6276
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 0.0722
352 R A -0.8776
353 H A -1.3026
354 F A 0.0392
355 R A -1.9635
356 E A -2.0119
357 V A -0.1657
358 D A -2.0776
359 E A -2.0646
360 P A -1.1958
361 N A -0.6924
362 A A -0.2031
363 L A 0.0000
364 H A 0.0000
365 L A 0.0000
366 W A 0.1096
367 V A 0.0000
368 T A 0.0000
369 D A -1.7174
370 N A -1.7161
371 N A -2.4568
372 R A -2.4221
373 T A -1.0310
374 F A 0.3194
375 H A -0.1618
376 L A -0.4113
377 G A -0.6818
378 P A -0.2383
379 F A 0.0000
380 S A 0.0000
381 V A 0.5088
382 D A 0.0000
383 S A -1.3868
384 A A -1.5626
385 E A -2.6978
386 N A -2.2304
387 K A -1.7849
388 T A 0.0000
389 F A -0.0477
390 A A 0.1458
391 N A 0.0000
392 T A 0.0000
393 L A 0.0000
394 L A 0.0156
395 Y A -0.4710
396 S A -1.3720
397 D A -2.8971
398 D A -2.8203
399 A A -1.6182
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 -1.1302
407 G A 0.0000
408 D A -2.7887
409 H A -2.7219
410 E A -2.8169
411 S A -2.0508
412 T A 0.0000
413 A A -0.1893
414 V A 0.0000
415 S A 0.0000
416 L A 0.0000
417 A A 0.0000
418 R A -1.4773
419 L A 0.0000
420 T A -1.7209
421 E A -2.3782
422 E A 0.0000
423 L A -1.1578
424 N A -1.6953
425 T A -0.8259
426 I A -0.2570
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Laboratory of Theory of Biopolymers 2018