Project name: MLAJ-DNA597

Status: done

Started: 2026-05-20 14:30:50
Settings
Chain sequence(s) A: MAAGAHMELMQSNPYQRGPNPTRSALTADGPFSVATYTVSRLSVSGFGGGVIYYPTGTSLTFGGIAMSPGYTADASSLAWLGRRLASHGFVVLVINTNSRFDYPDSRASQLSAALNYLRTSSPSAVRARLDANRLAVAGHSMGGGGTLRIAEQNPSLKAAVPLTPWHTDKTFNTSVPVLIVGAEADTVAPVSQHAIPFYQNLPSTTPKVYVELDNASHFAPNSNNAAISVYTISWMKLWVDNDTRYRQFLCNVNDPALSDFRTNNRHCQLEMSKGEELFTGVVPILVELDGDVNGHKFSVRGEGEGDATNGKLTLKFICTTGKLPVPWPTLVTTLTYGVQCFSRYPDHMKRHDFFKSAMPEGYVQERTISFKDDGTYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNFNSHNVYITADKQKNGIKANFKIRHNVEDGSVQLADHYQQNTPIGDGPVLLPDNHYLSTQSVLSKDPNEKRDHMVLLEFVTAAGITHGMDELYKVSGWRLFKKIS
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                                          (00:06:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:06)
Show buried residues

Minimal score value
-3.9939
Maximal score value
1.9403
Average score
-0.6372
Total score value
-331.3647

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 1.0416
2 A A 0.4607
3 A A 0.0288
4 G A -0.4320
5 A A -0.5755
6 H A -0.9505
7 M A 0.2163
8 E A -0.7753
9 L A 0.9562
10 M A 0.7072
11 Q A -0.6829
12 S A -0.2205
13 N A 0.0000
14 P A -0.4376
15 Y A -0.3223
16 Q A -1.0073
17 R A -0.5488
18 G A -0.9198
19 P A -1.1935
20 N A -1.6316
21 P A -1.3149
22 T A -1.1669
23 R A -1.3026
24 S A -0.7469
25 A A -0.8944
26 L A 0.0000
27 T A -0.7486
28 A A -0.8373
29 D A -1.2854
30 G A -0.8638
31 P A -0.5469
32 F A -0.1648
33 S A -0.2742
34 V A 0.0076
35 A A 0.1494
36 T A 0.2403
37 Y A 0.5725
38 T A 0.0572
39 V A 0.0000
40 S A -0.4558
41 R A -1.4471
42 L A 0.5491
43 S A -0.0275
44 V A -0.2125
45 S A -0.5646
46 G A -1.1295
47 F A 0.0000
48 G A 0.0000
49 G A 0.0000
50 G A 0.0000
51 V A 0.2242
52 I A 0.0000
53 Y A 0.0864
54 Y A 0.0787
55 P A 0.0000
56 T A -0.0763
57 G A -0.3696
58 T A -0.1653
59 S A -0.0485
60 L A 0.4153
61 T A 0.0094
62 F A 0.0000
63 G A 0.0000
64 G A 0.0000
65 I A 0.0000
66 A A 0.0000
67 M A 0.0000
68 S A 0.0000
69 P A 0.0000
70 G A 0.0000
71 Y A 0.8992
72 T A -0.1663
73 A A -0.7223
74 D A -1.7411
75 A A 0.0000
76 S A -0.6898
77 S A -0.4082
78 L A 0.0000
79 A A -0.6831
80 W A -0.9219
81 L A 0.0000
82 G A 0.0000
83 R A -1.3015
84 R A 0.0000
85 L A 0.0000
86 A A 0.0000
87 S A 0.0000
88 H A 0.0000
89 G A 0.0000
90 F A 0.0000
91 V A 0.0000
92 V A 0.0000
93 L A 0.0000
94 V A 0.0000
95 I A 0.0000
96 N A -1.7084
97 T A 0.0000
98 N A -1.9671
99 S A -0.9557
100 R A -1.2070
101 F A 1.2859
102 D A 0.4323
103 Y A 1.1327
104 P A 0.0000
105 D A -1.3413
106 S A -0.5931
107 R A 0.0000
108 A A 0.0000
109 S A -0.8867
110 Q A 0.0000
111 L A 0.0000
112 S A -0.7794
113 A A -0.7801
114 A A 0.0000
115 L A 0.0000
116 N A -1.6636
117 Y A 0.0000
118 L A 0.0000
119 R A -1.6095
120 T A -1.0524
121 S A -0.8204
122 S A 0.0000
123 P A -0.3894
124 S A -0.5484
125 A A -0.2908
126 V A 0.0000
127 R A -1.1115
128 A A -0.5630
129 R A -0.4773
130 L A 0.0000
131 D A -0.7433
132 A A 0.0000
133 N A -1.4845
134 R A 0.0000
135 L A -0.4688
136 A A 0.0000
137 V A 0.0000
138 A A 0.0000
139 G A 0.0000
140 H A 0.0000
141 S A 0.0000
142 M A 0.7294
143 G A 0.0000
144 G A 0.0000
145 G A 0.0000
146 G A 0.0000
147 T A 0.0000
148 L A 0.0000
149 R A -1.4481
150 I A 0.0000
151 A A 0.0000
152 E A -1.8817
153 Q A -2.0412
154 N A -1.4578
155 P A -1.2616
156 S A -0.9884
157 L A 0.0000
158 K A -0.9373
159 A A 0.0000
160 A A 0.0000
161 V A 0.0000
162 P A 0.0000
163 L A 0.0000
164 T A 0.0000
165 P A 0.0000
166 W A 0.4352
167 H A 0.0000
168 T A -0.3346
169 D A -0.8574
170 K A -1.1997
171 T A -1.2831
172 F A 0.0000
173 N A -1.8885
174 T A 0.0000
175 S A -0.9762
176 V A 0.0000
177 P A -0.4161
178 V A 0.0000
179 L A 0.0000
180 I A 0.0000
181 V A 0.0000
182 G A 0.0000
183 A A 0.0000
184 E A -2.0204
185 A A -0.7724
186 D A 0.0000
187 T A 0.6874
188 V A 1.7372
189 A A 0.0000
190 P A -0.1526
191 V A -0.2677
192 S A -0.7634
193 Q A -1.2350
194 H A 0.0000
195 A A 0.0000
196 I A -0.5672
197 P A -1.0953
198 F A 0.0000
199 Y A 0.0000
200 Q A -1.7661
201 N A -1.8725
202 L A 0.0000
203 P A -0.9866
204 S A -0.7196
205 T A -0.5565
206 T A 0.0000
207 P A -0.7957
208 K A 0.0000
209 V A 0.0000
210 Y A 0.0000
211 V A 0.0000
212 E A 0.0000
213 L A 0.0000
214 D A -2.0244
215 N A -2.1051
216 A A -0.9884
217 S A 0.0895
218 H A 0.0000
219 F A 1.9403
220 A A 0.3530
221 P A 0.0000
222 N A -0.1728
223 S A -0.7328
224 N A -1.5340
225 N A -0.9540
226 A A -0.5501
227 A A 0.0000
228 I A 0.0000
229 S A 0.0000
230 V A 0.0000
231 Y A 0.0000
232 T A 0.0000
233 I A 0.0000
234 S A 0.0000
235 W A 0.0000
236 M A 0.0000
237 K A 0.0000
238 L A 0.0000
239 W A -0.4998
240 V A 0.0000
241 D A 0.0000
242 N A -1.3380
243 D A 0.0000
244 T A -0.8877
245 R A -1.2012
246 Y A 0.0000
247 R A -1.0745
248 Q A -1.5839
249 F A -1.0128
250 L A 0.0000
251 C A 0.0000
252 N A -1.7759
253 V A -1.1782
254 N A -1.5465
255 D A -1.0170
256 P A -0.7863
257 A A -0.8038
258 L A -0.9868
259 S A -1.2812
260 D A -0.9780
261 F A -0.4575
262 R A -0.7870
263 T A -0.9618
264 N A -1.3973
265 N A 0.0000
266 R A -2.6490
267 H A -1.9201
268 C A -1.9060
269 Q A -2.7141
270 L A -2.0291
271 E A -2.6067
272 M A -1.6195
273 S A -1.5954
274 K A -2.3751
275 G A 0.0000
276 E A 0.0000
277 E A -2.2905
278 L A -0.8661
279 F A 0.0000
280 T A -0.3133
281 G A 0.1601
282 V A 1.1119
283 V A 0.0000
284 P A -0.9637
285 I A 0.0000
286 L A -1.0995
287 V A 0.0000
288 E A -1.6986
289 L A 0.0000
290 D A -3.2374
291 G A 0.0000
292 D A -2.7165
293 V A 0.0000
294 N A -2.5218
295 G A -2.0065
296 H A -2.5008
297 K A -3.0244
298 F A 0.0000
299 S A 0.0000
300 V A 0.0000
301 R A -1.5165
302 G A 0.0000
303 E A -2.4056
304 G A -1.7345
305 E A -1.6067
306 G A 0.0000
307 D A -0.7449
308 A A 0.0000
309 T A -1.0889
310 N A -1.8561
311 G A 0.0000
312 K A -1.1461
313 L A 0.0000
314 T A -0.7744
315 L A 0.0000
316 K A -1.4745
317 F A 0.0000
318 I A -1.1453
319 C A 0.0000
320 T A -0.9277
321 T A -1.2586
322 G A -1.4328
323 K A -2.0538
324 L A -1.2582
325 P A -1.2288
326 V A 0.0000
327 P A 0.0000
328 W A 0.0000
329 P A 0.0000
330 T A 0.0000
331 L A 0.0000
332 V A 0.0000
333 T A 0.0000
334 T A 0.0000
335 L A 0.0000
336 T A 0.0000
337 Y A 0.0000
338 G A 0.0000
339 V A 0.0000
340 Q A 0.0000
341 C A 0.0000
342 F A 0.0000
343 S A 0.0000
344 R A -1.8832
345 Y A 0.0000
346 P A -1.8893
347 D A -2.8048
348 H A -2.4799
349 M A 0.0000
350 K A -1.8618
351 R A -1.8934
352 H A -1.2937
353 D A 0.0000
354 F A 0.0000
355 F A 0.0000
356 K A 0.0000
357 S A -0.7018
358 A A 0.0000
359 M A 0.0000
360 P A -1.5340
361 E A -1.8085
362 G A 0.0000
363 Y A 0.0000
364 V A -0.8573
365 Q A 0.0000
366 E A -2.4030
367 R A 0.0000
368 T A -1.0993
369 I A 0.0000
370 S A -1.6648
371 F A 0.0000
372 K A -2.7576
373 D A -3.1481
374 D A -2.8279
375 G A 0.0000
376 T A -1.3334
377 Y A 0.0000
378 K A -2.1607
379 T A 0.0000
380 R A -3.4286
381 A A 0.0000
382 E A -1.9616
383 V A 0.0000
384 K A -1.3325
385 F A 0.0000
386 E A -1.7620
387 G A -1.7868
388 D A -2.1859
389 T A -1.4462
390 L A 0.0000
391 V A 0.0000
392 N A 0.0000
393 R A -2.1843
394 I A 0.0000
395 E A -3.9231
396 L A 0.0000
397 K A -2.7686
398 G A 0.0000
399 I A -1.1340
400 D A -2.5124
401 F A 0.0000
402 K A -3.9670
403 E A -3.9939
404 D A -3.5617
405 G A -2.8455
406 N A -2.1067
407 I A 0.0000
408 L A -1.9434
409 G A -2.2270
410 H A -2.2099
411 K A -2.6804
412 L A 0.0000
413 E A -2.6484
414 Y A -0.8342
415 N A -0.3142
416 F A 0.0000
417 N A -0.8531
418 S A -0.9931
419 H A -1.4915
420 N A -1.4509
421 V A 0.0000
422 Y A 0.0118
423 I A 0.0000
424 T A -1.1137
425 A A -1.8549
426 D A -2.4795
427 K A -3.4104
428 Q A -3.3112
429 K A -3.5001
430 N A -3.1580
431 G A 0.0000
432 I A 0.0000
433 K A -1.1119
434 A A 0.0000
435 N A -0.8623
436 F A 0.0000
437 K A -2.6691
438 I A 0.0000
439 R A -1.7342
440 H A 0.0000
441 N A -1.6001
442 V A 0.0000
443 E A -3.5541
444 D A -3.1321
445 G A -1.9766
446 S A -0.8608
447 V A -0.0457
448 Q A 0.0000
449 L A -1.4906
450 A A 0.0000
451 D A -2.7439
452 H A 0.0000
453 Y A -0.3711
454 Q A 0.0000
455 Q A -1.0512
456 N A 0.0000
457 T A -0.8233
458 P A -0.8338
459 I A -0.1666
460 G A -1.1519
461 D A -2.1359
462 G A -1.3205
463 P A -0.7514
464 V A -0.3316
465 L A -0.1542
466 L A -0.7222
467 P A 0.0000
468 D A -2.1241
469 N A -1.4029
470 H A 0.0000
471 Y A 0.0657
472 L A 0.0000
473 S A -0.6467
474 T A 0.0000
475 Q A -0.8880
476 S A 0.3904
477 V A 1.7583
478 L A 0.8197
479 S A -0.1745
480 K A -1.5880
481 D A -1.9089
482 P A -1.7269
483 N A -2.3606
484 E A -2.4356
485 K A -2.8117
486 R A -2.6433
487 D A -1.8371
488 H A 0.0000
489 M A 0.0000
490 V A -0.1689
491 L A 0.0000
492 L A 0.9415
493 E A 0.0000
494 F A -0.1394
495 V A 0.0000
496 T A -0.8766
497 A A 0.0000
498 A A -0.0343
499 G A -0.2717
500 I A 0.4701
501 T A -0.5388
502 H A -1.3449
503 G A -0.9440
504 M A -0.2118
505 D A -1.8440
506 E A -1.6598
507 L A 0.9781
508 Y A 0.7946
509 K A -0.9058
510 V A 1.1206
511 S A 0.5419
512 G A 0.0512
513 W A 0.9976
514 R A -0.4293
515 L A 1.5042
516 F A 1.4485
517 K A -1.0240
518 K A -0.8975
519 I A 0.9937
520 S A 0.0477
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Laboratory of Theory of Biopolymers 2018