Project name: ChemoSG0

Status: done

Started: 2026-05-30 14:11:49
Settings
Chain sequence(s) A: MVSTGEELFTGVVPFKFQLKGTINGKSFTVEGEGEGNSHEGSHKGKYVCTSGKLPMSWAALGTSFGYGMKYYTKYPSGLKNWFHEVMPEGFTYDRHIQYKGDGSIHAKHQHFMKNGTYHNIVEFTGQDFKENSPVLTGDMDVSLPNEVQHIPIDDGVECTVTLQYPLLSDESKCVEAYQNTIIKPLHNQPAPDVPFHWIRKQYTQSKDDTEERDHIIQSETLEAHLITLGMDELYKIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYVWRNIIPHVAPTHRCIAPDLIGMGKSDKPDLGYFFDDHVRFMDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIAFMEFIRPIPTWDEWPEFARETFQAFRTTDVGRKLIIDQNVFIEGTLPMGVVRPLTEVEMDHYREPFLNPVDREPLWRFPNELPIAGEPANIVALVEEYMDWLHQSPVPKLLFWGTPGVLIPPAEAARLAKSLPNCKAVDIGPGLNLLQEDNPDLIGSEIARWL
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                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:08:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:11)
Show buried residues

Minimal score value
-3.7726
Maximal score value
2.0607
Average score
-0.762
Total score value
-398.5024

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 1.8824
2 V A 2.0607
3 S A 0.3044
4 T A -0.7659
5 G A -2.0761
6 E A -3.1255
7 E A -2.5672
8 L A -1.2634
9 F A 0.0000
10 T A -0.7716
11 G A -0.0339
12 V A 0.8116
13 V A 0.0000
14 P A -1.2236
15 F A 0.0000
16 K A -2.0845
17 F A 0.0000
18 Q A -1.8809
19 L A 0.0000
20 K A -2.5980
21 G A -1.8770
22 T A -1.7969
23 I A 0.0000
24 N A -2.9351
25 G A -2.1148
26 K A -2.2675
27 S A -1.5699
28 F A 0.0000
29 T A -1.6166
30 V A 0.0000
31 E A -2.2836
32 G A 0.0000
33 E A -3.2303
34 G A -2.5945
35 E A -2.3674
36 G A 0.0000
37 N A -1.1243
38 S A 0.0000
39 H A -2.0955
40 E A -2.5246
41 G A 0.0000
42 S A -1.6558
43 H A 0.0000
44 K A -2.4806
45 G A 0.0000
46 K A -2.2760
47 Y A 0.0000
48 V A 0.0000
49 C A 0.0000
50 T A -1.1141
51 S A -1.3298
52 G A -1.6871
53 K A -2.2760
54 L A 0.0000
55 P A -0.9905
56 M A 0.0000
57 S A 0.0000
58 W A -0.0159
59 A A 0.0000
60 A A 0.0000
61 L A 0.0000
62 G A 0.0000
63 T A 0.0000
64 S A 0.0000
65 F A 0.0000
66 G A 0.0000
67 Y A 0.0000
68 G A 0.0000
69 M A 0.0000
70 K A 0.0000
71 Y A 0.0000
72 Y A 0.0000
73 T A 0.0000
74 K A -2.1512
75 Y A -1.3487
76 P A -0.7456
77 S A -0.8184
78 G A -0.9538
79 L A 0.0000
80 K A -2.5224
81 N A -1.8678
82 W A 0.0000
83 F A 0.0000
84 H A 0.0000
85 E A -2.4132
86 V A 0.0000
87 M A 0.0000
88 P A -0.8781
89 E A -1.5708
90 G A 0.0000
91 F A 0.0000
92 T A -0.6727
93 Y A 0.0000
94 D A -1.5970
95 R A 0.0000
96 H A -1.3253
97 I A 0.0000
98 Q A -1.2653
99 Y A 0.0000
100 K A -2.2344
101 G A -1.7980
102 D A -2.4910
103 G A 0.0000
104 S A -1.5223
105 I A 0.0000
106 H A -1.6721
107 A A 0.0000
108 K A -2.1115
109 H A 0.0000
110 Q A -1.2191
111 H A 0.0000
112 F A -0.5166
113 M A 0.0000
114 K A -2.4066
115 N A -2.2453
116 G A -1.5428
117 T A -1.4799
118 Y A 0.0000
119 H A -0.9973
120 N A 0.0000
121 I A -1.0334
122 V A 0.0000
123 E A -2.9560
124 F A 0.0000
125 T A -1.7128
126 G A 0.0000
127 Q A -2.8422
128 D A -3.2969
129 F A 0.0000
130 K A -3.7726
131 E A -3.5633
132 N A -2.7623
133 S A 0.0000
134 P A -0.8788
135 V A 0.0000
136 L A -0.9226
137 T A -0.9618
138 G A -0.3792
139 D A -0.4609
140 M A 0.0000
141 D A -0.7969
142 V A -0.2329
143 S A 0.0000
144 L A 0.0148
145 P A -0.9407
146 N A -1.1729
147 E A -1.6175
148 V A 0.0000
149 Q A -0.3589
150 H A 0.0000
151 I A 0.8743
152 P A -0.4460
153 I A -0.8473
154 D A -2.6991
155 D A -3.0677
156 G A 0.0000
157 V A 0.0000
158 E A -0.4037
159 C A 0.0000
160 T A -0.1450
161 V A 0.0000
162 T A -0.1941
163 L A 0.0000
164 Q A -0.7638
165 Y A 0.0000
166 P A -1.0760
167 L A -0.8211
168 L A 0.1838
169 S A -0.6163
170 D A -1.6107
171 E A -2.4016
172 S A -1.8465
173 K A -2.3037
174 C A -1.1287
175 V A -1.1376
176 E A -1.5868
177 A A 0.0000
178 Y A -0.2038
179 Q A 0.0000
180 N A -0.5858
181 T A 0.0000
182 I A -0.3689
183 I A 0.0000
184 K A -1.6937
185 P A -1.5871
186 L A -1.2649
187 H A -1.8934
188 N A -2.1860
189 Q A -1.6807
190 P A -1.6941
191 A A -1.9119
192 P A -2.0593
193 D A -2.5260
194 V A 0.0000
195 P A -0.2264
196 F A 0.9636
197 H A 0.0000
198 W A -0.1392
199 I A 0.0000
200 R A -2.5640
201 K A 0.0000
202 Q A -1.7188
203 Y A 0.0000
204 T A -0.6364
205 Q A -0.9062
206 S A -1.3945
207 K A -2.5443
208 D A -2.6243
209 D A -2.8568
210 T A -2.0139
211 E A -2.6504
212 E A -3.0943
213 R A -2.9738
214 D A -2.2695
215 H A 0.0000
216 I A 0.0000
217 I A -1.1910
218 Q A 0.0000
219 S A -1.2448
220 E A 0.0000
221 T A -1.5733
222 L A 0.0000
223 E A -2.3022
224 A A 0.0000
225 H A 0.0012
226 L A 1.0276
227 I A 1.4134
228 T A 0.7929
229 L A 1.3731
230 G A 0.1471
231 M A 0.1371
232 D A -1.2539
233 E A -1.8823
234 L A -0.0182
235 Y A -0.0752
236 K A -1.6958
237 I A -0.7011
238 G A -0.6545
239 T A -0.5085
240 G A -0.1929
241 F A -0.3226
242 P A -0.6022
243 F A -0.7692
244 D A -1.8253
245 P A -1.2067
246 H A -0.7468
247 Y A -0.6125
248 V A -0.9800
249 E A -2.2969
250 V A 0.0000
251 L A -0.4874
252 G A -1.1402
253 E A -1.8287
254 R A -2.4662
255 M A 0.0000
256 H A 0.0000
257 Y A 0.0000
258 V A 0.0000
259 D A 0.0000
260 V A -0.5019
261 G A -1.0329
262 P A -1.7696
263 R A -2.8670
264 D A -2.8432
265 G A -1.7677
266 T A -1.4939
267 P A -1.4617
268 V A 0.0000
269 L A 0.0000
270 F A 0.0000
271 L A 0.0000
272 H A 0.0000
273 G A 0.0000
274 N A 0.0000
275 P A 0.0000
276 T A 0.0000
277 S A 0.0000
278 S A 0.0000
279 Y A 0.0000
280 V A 0.0000
281 W A 0.0000
282 R A 0.0000
283 N A -0.3702
284 I A 0.0000
285 I A 0.0000
286 P A -0.4775
287 H A -0.7595
288 V A 0.0000
289 A A -0.4119
290 P A -0.4918
291 T A -0.7124
292 H A -0.9268
293 R A -1.2954
294 C A 0.0000
295 I A 0.0000
296 A A 0.0000
297 P A 0.0000
298 D A 0.0000
299 L A 0.0000
300 I A 0.0000
301 G A 0.0000
302 M A 0.0000
303 G A 0.0000
304 K A -1.7159
305 S A 0.0000
306 D A -2.0912
307 K A -1.4380
308 P A -1.4886
309 D A -1.6038
310 L A -0.3233
311 G A -0.1216
312 Y A 0.0000
313 F A 0.6750
314 F A 0.0000
315 D A -1.9972
316 D A -1.2991
317 H A 0.0000
318 V A 0.0000
319 R A -2.4454
320 F A 0.0000
321 M A 0.0000
322 D A -1.4261
323 A A -1.3400
324 F A 0.0000
325 I A 0.0000
326 E A -2.2693
327 A A -1.1817
328 L A -0.7608
329 G A -1.6982
330 L A 0.0000
331 E A -3.2950
332 E A -3.2992
333 V A 0.0000
334 V A 0.0000
335 L A 0.0000
336 V A 0.0000
337 I A 0.0000
338 H A 0.0000
339 D A 0.0000
340 W A 0.0000
341 G A 0.0000
342 S A 0.0000
343 A A 0.0000
344 L A 0.0000
345 G A 0.0000
346 F A 0.0000
347 H A -0.8383
348 W A 0.0000
349 A A 0.0000
350 K A -1.9178
351 R A -1.6493
352 N A -1.9238
353 P A -1.9882
354 E A -2.9714
355 R A -2.8991
356 V A 0.0000
357 K A -1.8987
358 G A 0.0000
359 I A 0.0000
360 A A 0.0000
361 F A 0.0000
362 M A 0.0000
363 E A 0.0000
364 F A 0.0000
365 I A 0.0000
366 R A 0.0000
367 P A -0.7420
368 I A 0.0000
369 P A -0.9532
370 T A -0.9894
371 W A -1.6019
372 D A -2.5663
373 E A -2.0402
374 W A 0.0000
375 P A -1.1690
376 E A -1.9016
377 F A 0.4390
378 A A 0.0000
379 R A -1.7639
380 E A -2.1389
381 T A -0.9870
382 F A -0.6895
383 Q A -1.3058
384 A A -1.1623
385 F A 0.0000
386 R A -1.0672
387 T A -0.9752
388 T A -1.3592
389 D A -2.2019
390 V A -1.1015
391 G A 0.0000
392 R A -2.3825
393 K A -2.7468
394 L A -1.4050
395 I A 0.0000
396 I A -1.3898
397 D A -2.6849
398 Q A -2.2028
399 N A 0.0000
400 V A -0.6157
401 F A 0.0000
402 I A 0.0000
403 E A -1.0852
404 G A -0.5133
405 T A -0.0886
406 L A 0.0000
407 P A 0.0338
408 M A 0.6450
409 G A 0.0000
410 V A 0.0000
411 V A 1.1019
412 R A 0.1890
413 P A -0.2221
414 L A -0.1908
415 T A -0.6756
416 E A -1.6740
417 V A -0.1155
418 E A 0.0000
419 M A 0.0000
420 D A -2.4802
421 H A -1.9010
422 Y A 0.0000
423 R A -2.0955
424 E A -2.5697
425 P A -1.5529
426 F A 0.0000
427 L A 0.1992
428 N A -0.6054
429 P A -0.4735
430 V A 0.8683
431 D A 0.0217
432 R A 0.0000
433 E A -0.1259
434 P A 0.0000
435 L A 0.0000
436 W A 0.0000
437 R A -0.1724
438 F A 0.0000
439 P A 0.0000
440 N A -0.5445
441 E A 0.0000
442 L A 0.0000
443 P A 0.0000
444 I A 0.0000
445 A A -1.0475
446 G A -1.3902
447 E A -2.2185
448 P A -1.5607
449 A A -1.2668
450 N A -1.4903
451 I A 0.0000
452 V A -1.4352
453 A A -1.5605
454 L A -1.2736
455 V A 0.0000
456 E A -3.0436
457 E A -3.2820
458 Y A 0.0000
459 M A 0.0000
460 D A -3.3117
461 W A -2.2908
462 L A 0.0000
463 H A -1.7088
464 Q A -1.9662
465 S A 0.0000
466 P A -0.9660
467 V A 0.0000
468 P A -0.9140
469 K A 0.0000
470 L A 0.0000
471 L A 0.0000
472 F A 0.0000
473 W A -0.3605
474 G A 0.0000
475 T A -0.2874
476 P A -0.1305
477 G A 0.0000
478 V A 0.0491
479 L A 0.0000
480 I A 0.0000
481 P A -0.1348
482 P A -0.5192
483 A A -0.4637
484 E A -0.8446
485 A A 0.0000
486 A A -1.2166
487 R A -1.9486
488 L A 0.0000
489 A A -1.6897
490 K A -2.4731
491 S A -1.6459
492 L A 0.0000
493 P A -1.5759
494 N A -1.9979
495 C A -1.4626
496 K A -1.6039
497 A A -0.9803
498 V A 0.0000
499 D A -1.2611
500 I A 0.0000
501 G A -0.6758
502 P A -0.3276
503 G A 0.0000
504 L A 0.4133
505 N A 0.1888
506 L A 0.0000
507 L A 0.0000
508 Q A 0.0000
509 E A 0.0000
510 D A -0.1364
511 N A -0.1699
512 P A 0.0000
513 D A -0.1244
514 L A -0.1051
515 I A 0.0000
516 G A 0.0000
517 S A -0.6814
518 E A -0.8047
519 I A 0.0000
520 A A -0.8112
521 R A -1.6852
522 W A -0.5975
523 L A 0.0081
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Laboratory of Theory of Biopolymers 2018