Project name: ebb593b4631250 [mutate: IA7A]

Status: done

Started: 2024-12-29 14:42:05
Settings
Chain sequence(s) A: MPGIKRILTVTILALCLPSPGNAQAQCTNGFDLDRQSGQCLDIDECRTIPEACRGDMMCVNQNGGYLCIPRTNPVYRGPYSNPYSTPYSGPYPAAAPPLSAPNYPTISRPLICRFGYQMDESNQCVDVDECATDSHQCNPTQICINTEGGYTCSCTDGYWLLEGQCLDIDECRYGYCQQLCANVPGSYSCTCNPGFTLNEDGRSCQDVNECATENPCVQTCVNTYGSFICRCDPGYELEEDGVHCSDMDECSFSEFLCQHECVNQPGTYFCSCPPGYILLDDNRSCQDINECEHRNHTCNLQQTCYNLQGGFKCIDPIRCEEPYLRISDNRCMCPAENPGCRDQPFTILYRDMDVVSGRSVPADIFQMQATTRYPGAYYIFQIKSGNEGREFYMRQTGPISATLVMTRPIKGPREIQLDLEMITVNTVINFRGSSVIRLRIYVSQYPF
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues IA7A
Energy difference between WT (input) and mutated protein (by FoldX) 0.542124 kcal/mol
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]       FoldX:    Building mutant model                                                       (00:01:06)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:08)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:09)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:13)
Show buried residues

Minimal score value
-3.9573
Maximal score value
2.7926
Average score
-0.5152
Total score value
-230.8092

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 0.0557
2 P A -1.3709
3 G A -1.8141
4 I A 0.0000
5 K A -2.9092
6 R A -2.6254
7 A A -0.5474 mutated: IA7A
8 L A 0.9571
9 T A -0.2435
10 V A 0.4197
11 T A 1.5182
12 I A 2.5596
13 L A 1.1226
14 A A 1.2051
15 L A 1.7639
16 C A 1.0975
17 L A 0.3097
18 P A -1.0505
19 S A -0.9710
20 P A -0.9290
21 G A -1.6469
22 N A -2.6546
23 A A -2.1606
24 Q A -1.9939
25 A A 0.0000
26 Q A -0.9493
27 C A -0.1963
28 T A -0.6177
29 N A -2.0171
30 G A -2.1749
31 F A 0.0000
32 D A -0.5883
33 L A -0.2877
34 D A -1.3002
35 R A -2.4024
36 Q A -2.1135
37 S A -1.6969
38 G A 0.0000
39 Q A -1.2916
40 C A 0.0000
41 L A 0.5012
42 D A -1.2469
43 I A -1.1433
44 D A -2.6850
45 E A -2.1419
46 C A -1.6455
47 R A -2.2851
48 T A -0.6953
49 I A 1.1282
50 P A -0.6245
51 E A -2.2032
52 A A -0.8288
53 C A -0.3726
54 R A -1.1372
55 G A -1.2707
56 D A -1.1986
57 M A 0.0000
58 M A 0.2199
59 C A -0.3491
60 V A 0.1353
61 N A -2.2336
62 Q A -2.5396
63 N A -2.7376
64 G A -1.4749
65 G A -1.5071
66 Y A -0.7766
67 L A 0.5029
68 C A 0.5421
69 I A 0.7659
70 P A 0.0000
71 R A -1.1368
72 T A -0.4151
73 N A -0.1122
74 P A 0.0000
75 V A 1.2532
76 Y A 0.9116
77 R A -0.5347
78 G A -0.7338
79 P A -0.1770
80 Y A 0.5794
81 S A 0.0479
82 N A 0.2672
83 P A 0.4687
84 Y A 1.4326
85 S A 1.0069
86 T A 0.7675
87 P A 0.0000
88 Y A 1.2800
89 S A 0.1891
90 G A -0.3139
91 P A -0.1888
92 Y A 0.3133
93 P A -0.1439
94 A A -0.0874
95 A A -0.0398
96 A A 0.3170
97 P A 0.2809
98 P A 0.4964
99 L A 0.3867
100 S A -0.0188
101 A A -0.4505
102 P A -0.7672
103 N A -1.2384
104 Y A -0.2894
105 P A 0.0546
106 T A 0.3522
107 I A 1.3425
108 S A -0.0850
109 R A -0.2535
110 P A 0.2979
111 L A 0.9628
112 I A 1.0981
113 C A 0.0000
114 R A -0.0968
115 F A 1.2453
116 G A -0.1148
117 Y A 0.0000
118 Q A -1.3169
119 M A -1.5148
120 D A -1.8975
121 E A 0.0000
122 S A -0.8083
123 N A -1.9204
124 Q A -1.7487
125 C A -0.8770
126 V A -0.5665
127 D A -2.0022
128 V A -1.5836
129 D A -2.8239
130 E A -2.8226
131 C A 0.0000
132 A A -1.2259
133 T A -1.3310
134 D A -2.1159
135 S A -1.4632
136 H A -1.6651
137 Q A -1.1659
138 C A -0.6261
139 N A -0.7454
140 P A -0.7713
141 T A -0.7251
142 Q A -0.5739
143 I A 0.0000
144 C A 0.0000
145 I A 0.0000
146 N A -1.9475
147 T A 0.0000
148 E A -2.7051
149 G A -1.7641
150 G A -1.2128
151 Y A -0.8353
152 T A -0.5227
153 C A -0.5203
154 S A -0.7220
155 C A -0.1133
156 T A -0.9244
157 D A -1.4396
158 G A -0.8717
159 Y A 0.2511
160 W A 1.3300
161 L A 0.0000
162 L A 1.3483
163 E A 0.0000
164 G A 0.0000
165 Q A -0.9639
166 C A 0.0000
167 L A 0.0000
168 D A -2.6273
169 I A 0.0000
170 D A -2.6785
171 E A -1.8476
172 C A -1.2790
173 R A -1.6424
174 Y A -0.4479
175 G A -0.5451
176 Y A -0.5406
177 C A -0.5756
178 Q A -1.4045
179 Q A -0.2760
180 L A 0.9401
181 C A 0.5282
182 A A 0.2298
183 N A -1.0699
184 V A -0.2514
185 P A -0.6407
186 G A -0.8100
187 S A 0.0000
188 Y A 0.0000
189 S A 0.0000
190 C A 0.0000
191 T A 1.0802
192 C A 1.0594
193 N A 0.0000
194 P A 0.0000
195 G A 0.0000
196 F A 0.8661
197 T A 0.4964
198 L A 0.0000
199 N A 0.0000
200 E A 0.0000
201 D A -1.6297
202 G A 0.0000
203 R A -2.0473
204 S A 0.0000
205 C A -1.2621
206 Q A -1.5417
207 D A -2.0908
208 V A -1.0681
209 N A -2.1522
210 E A 0.0000
211 C A 0.0000
212 A A -1.0397
213 T A -1.3329
214 E A -2.8185
215 N A -2.2596
216 P A 0.0000
217 C A 0.0000
218 V A 0.0000
219 Q A 0.0000
220 T A 0.0000
221 C A 0.0000
222 V A 0.0000
223 N A -0.1441
224 T A 0.1829
225 Y A 0.9249
226 G A 0.0000
227 S A 0.0127
228 F A -0.0038
229 I A -0.5013
230 C A -0.6698
231 R A -1.9351
232 C A -1.4953
233 D A -2.5365
234 P A -1.9639
235 G A -2.0132
236 Y A 0.0000
237 E A -3.1357
238 L A -2.7870
239 E A -3.7120
240 E A -3.9573
241 D A -3.3222
242 G A -2.2389
243 V A 0.0000
244 H A -2.2136
245 C A 0.0000
246 S A -1.5598
247 D A -1.9427
248 M A -1.9203
249 D A -2.2953
250 E A 0.0000
251 C A -1.2978
252 S A -1.2693
253 F A 0.0000
254 S A -0.8671
255 E A -0.9227
256 F A -1.3733
257 L A -0.7457
258 C A -0.3609
259 Q A -1.5152
260 H A -1.8327
261 E A -2.5354
262 C A -1.1935
263 V A -0.4752
264 N A -1.5837
265 Q A -2.0387
266 P A -1.4555
267 G A -1.4751
268 T A 0.0000
269 Y A -0.8053
270 F A 0.0000
271 C A -0.3195
272 S A -0.6754
273 C A 0.0000
274 P A -0.5299
275 P A -0.4978
276 G A -0.4126
277 Y A 0.0009
278 I A 0.0000
279 L A 0.0000
280 L A 0.0000
281 D A 0.0000
282 D A -1.1502
283 N A 0.0000
284 R A -1.3994
285 S A 0.0000
286 C A -0.5801
287 Q A 0.0000
288 D A 0.0000
289 I A 0.0000
290 N A 0.0000
291 E A 0.0000
292 C A -0.8039
293 E A -0.6399
294 H A -0.8486
295 R A -1.1085
296 N A -1.1528
297 H A -1.1819
298 T A -0.8757
299 C A -0.4504
300 N A -0.3369
301 L A 0.6629
302 Q A -0.5297
303 Q A -0.2724
304 T A -0.2293
305 C A 0.2500
306 Y A 0.4083
307 N A -0.7536
308 L A -0.1654
309 Q A -1.0264
310 G A -0.7024
311 G A 0.0000
312 F A 0.1295
313 K A 0.1588
314 C A -0.0670
315 I A 0.0000
316 D A -0.3251
317 P A 0.0056
318 I A 1.1346
319 R A -0.1570
320 C A -0.3882
321 E A -1.0361
322 E A -1.5681
323 P A -0.8812
324 Y A 0.0736
325 L A 0.5152
326 R A -0.8174
327 I A 0.7312
328 S A -1.0590
329 D A -2.1699
330 N A -1.3709
331 R A -1.9346
332 C A -0.0851
333 M A 1.0091
334 C A 0.0000
335 P A -0.0404
336 A A -0.8350
337 E A -2.2240
338 N A -1.4033
339 P A -0.9374
340 G A 0.0000
341 C A -0.0208
342 R A -1.2230
343 D A -1.9308
344 Q A -1.1663
345 P A -0.2574
346 F A 1.3092
347 T A 0.5800
348 I A 0.8802
349 L A 0.8108
350 Y A 0.0198
351 R A -1.5432
352 D A -2.0485
353 M A -0.3256
354 D A -0.8011
355 V A 1.6816
356 V A 1.3856
357 S A 0.5440
358 G A -0.5756
359 R A -1.6977
360 S A -0.8890
361 V A 0.6167
362 P A -0.7570
363 A A 0.0000
364 D A -0.7917
365 I A 0.7485
366 F A 1.9348
367 Q A 0.9280
368 M A 0.9910
369 Q A -0.7177
370 A A -0.5308
371 T A -0.6019
372 T A -0.7751
373 R A -1.2372
374 Y A 0.5354
375 P A -0.1864
376 G A -0.0070
377 A A 1.2225
378 Y A 2.5357
379 Y A 2.5967
380 I A 2.1098
381 F A 0.9843
382 Q A -0.7420
383 I A -0.8633
384 K A -2.3524
385 S A -2.4586
386 G A -2.8151
387 N A -3.3770
388 E A -3.7065
389 G A -3.0662
390 R A -3.1191
391 E A -1.6780
392 F A 0.8956
393 Y A 1.1490
394 M A 0.7517
395 R A -1.3748
396 Q A -1.7567
397 T A -1.0779
398 G A -0.5370
399 P A 0.2297
400 I A 1.6454
401 S A 0.7933
402 A A 1.0596
403 T A 1.5337
404 L A 2.6224
405 V A 2.7926
406 M A 1.6233
407 T A -0.6609
408 R A -2.1576
409 P A -1.6219
410 I A -1.7290
411 K A -2.6751
412 G A -1.9989
413 P A -1.7620
414 R A -3.0064
415 E A -2.4427
416 I A -0.4993
417 Q A -0.6361
418 L A -0.3186
419 D A -1.4688
420 L A -1.0666
421 E A -1.9174
422 M A -0.2073
423 I A 0.8167
424 T A 1.2379
425 V A 1.7631
426 N A 1.2620
427 T A 1.2032
428 V A 1.7038
429 I A 1.6945
430 N A -0.0522
431 F A -0.1115
432 R A -2.1378
433 G A -1.1180
434 S A -0.8652
435 S A 0.0843
436 V A 1.1385
437 I A -0.4390
438 R A -1.8243
439 L A -1.1138
440 R A -1.2488
441 I A 1.1657
442 Y A 2.0264
443 V A 1.8448
444 S A 0.6003
445 Q A -0.1255
446 Y A 1.3211
447 P A 1.0455
448 F A 2.0971
Download PDB file
View in 3Dmol
Play the video

Laboratory of Theory of Biopolymers 2018