Project name: WT-TIMP3_5_4D

Status: done

Started: 2026-05-22 05:02:48
Chain sequence(s) A: MGPGARGRRRRRRPMSPPPPPPPVRALPLLLLLAGPGAAAPPCLDGSPCANGGRCTQLPSREAACLCPPGWVGERCQLEDPCHSGPCAGRGVCQSSVVAGTARFSCRCPRGFRGPDCSLPDPCLSSPCAHGARCSVGPDGRFLCSCPPGYQGRSCRSDVDECRVGEPCRHGGTCLNTPGSFRCQCPAGYTGPLCENPAVPCAPSPCRNGGTCRQSGDLTYDCACLPGFEGQNCEVNVDDCPGHRCLNGGTCVDGVNTYNCQCPPEWTGQFCTEDVDECQLQPNACHNGGTCFNTLGGHSCVCVNGWTGESCSQNIDDCATAVCFHGATCHDRVASFYCACPMGKTGLLCHLDDACVSNPCHEDAICDTNPVNGRAICTCPPGFTGGACDQDVDECSIGANPCEHLGRCVNTQGSFLCQCGRGYTGPRCETDVNECLSGPCRNQATCLDRIGQFTCICMAGFTGTYCEVDIDECQSSPCVNGGVCKDRVNGFSCTCPSGFSGSTCQLDVDECASTPCRNGAKCVDQPDGYECRCAEGFEGTLCDRNVDDCSPDPCHHGRCVDGIASFSCACAPGYTGTRCESQVDECRSQPCRHGGKCLDLVDKYLCRCPSGTTGVNCEVNIDDCASNPCTFGVCRDGINRYDCVCQPGFTGPLCNVEINECASSPCGEGGSCVDGENGFRCLCPPGSLPPLCLPPSHPCAHEPCSHGICYDAPGGFRCVCEPGWSGPRCSQSLARDACESQPCRAGGTCSSDGMGFHCTCPPGVQGRQCELLSPCTPNPCEHGGRCESAPGQLPVCSCPQGWQGPRCQQDVDECAGPAPCGPHGICTNLAGSFSCTCHGGYTGPSCDQDINDCDPNPCLNGGSCQDGVGSFSCSCLPGFAGPRCARDVDECLSNPCGPGTCTDHVASFTCTCPPGYGGFHCEQDLPDCSPSSCFNGGTCVDGVNSFSCLCRPGYTGAHCQHEADPCLSRPCLHGGVCSAAHPGFRCTCLESFTGPQCQTLVDWCSRQPCQNGGRCVQTGAYCLCPPGWSGRLCDIRSLPCREAAAQIGVRLEQLCQAGGQCVDEDSSHYCVCPEGRTGSHCEQEVDPCLAQPCQHGGTCRGYMGGYMCECLPGYNGDNCEDDVDECASQPCQHGGSCIDLVARYLCSCPPGTLGVLCEINEDDCGPGPPLDSGPRCLHNGTCVDLVGGFRCTCPPGYTGLRCEADINECRSGACHAAHTRDCLQDPGGGFRCLCHAGFSGPRCQTVLSPCESQPCQHGGQCRPSPGPGGGLTFTCHCAQPFWGPRCERVARSCRELQCPVGVPCQQTPRGPRCACPPGLSGPSCRSFPGSPPGASNASCAAAPCLHGGSCRPAPLAPFFRCACAQGWTGPRCEAPAAAPEVSEEPRCPRAACQAKRGDQRCDRECNSPGCGWDGGDCSLSVGDPWRQCEALQCWRLFNNSRCDPACSSPACLYDNFDCHAGGRERTCNPVYEKYCADHFADGRCDQGCNTEECGWDGLDCASEVPALLARGVLVLTVLLPPEELLRSSADFLQRLSAILRTSLRFRLDAHGQAMVFPYHRPSPGSEPRARRELAPEVIGSVVMLEIDNRLCLQSPENDHCFPDAQSAADYLGALSAVERLDFPYPLRDVRGEPLEPPEPSVPLLPLLVAGAVLLLVILVLGVMVARRKREHSTLWFPEGFSLHKDVASGHKGRREPVGQDALGMKNMAKGESLMGEVATDWMDTECPEAKRLKVEEPGMGAEEAVDCRQWTQHHLVAADIRVAPAMALTPPQGDADADGMDVNVRGPDGFTPLMLASFCGGALEPMPTEEDEADDTSASIISDLICQGAQLGARTDRTGETALHLAARYARADAAKRLLDAGADTNAQDHSGRTPLHTAVTADAQGVFQILIRNRSTDLDARMADGSTALILAARLAVEGMVEELIASHADVNAVDELGKSALHWAAAVNNVEATLALLKNGANKDMQDSKEETPLFLAAREGSYEAAKLLLDHFANREITDHLDRLPRDVAQERLHQDIVRLLDQPSGPRSPPGPHGLGPLLCPPGAFLPGLKAAQSGSKKSRRPPGKAGLGPQGPRGRGKKLTLACPGPLADSSVTLSPVDSLDSPRPFGGPPASPGGFPLEGPYAAATATAVSLAQLGGPGRAGLGRQPPGGCVLSLGLLNPVAVPLDWARLPPPAPPGPSFLLPLAPGPQLLNPGTPVSPQERPPPYLAVPGHGEEYPAAGAHSSPPKARFLRVPSEHPYLTPSPESPEHWASPSPPSLSDWSESTPSPATATGAMATTTGALPAQPLPLSVPSSLAQAQTQLGPQPEVTPKRQVLA
B: MTPWLGLIVLLGSWSLGDWGAEACTCSPSHPQDAFCNSDIVIRAKVVGKKLVKEGPFGTLVYTIKQMKMYRGFTKMPHVQYIHTEASESLCGLKLEVNKYQYLLTGRVYDGKMYTGLCNFVERWDQLTLSQRKGLNYRYHLGCNCKIKSCYYLPCFVTSKNECLWTDMLSNFGYPGYQSKHYACIRQKGGYCSWYRGWAPPDKSIINATDP
input PDB
Selected Chain(s) A,B
Distance of aggregation 5 Å
FoldX usage Yes
pH calculations No
alphaCutter usage No
Dynamic mode Yes
Automated mutations No
Downloads Download all the data
Simulation log
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:11)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:11)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:11)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:11)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:12)
[INFO]       CABS:     Running CABS flex simulation                                                (00:48:14)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (22:49:29)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (22:50:24)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (22:51:19)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (22:52:13)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (22:53:07)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (22:54:01)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (22:54:55)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (22:55:50)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (22:56:44)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (22:57:38)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (22:58:32)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (22:59:26)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (23:00:21)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (23:02:06)
[INFO]       Main:     Simulation completed successfully.                                          (23:03:00)
Show buried residues

Minimal score value
-2.4088
Maximal score value
2.6307
Average score
-0.1916
Total score value
-485.2233

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan4D score mutation
1 M A 0.0984
2 G A -0.4315
3 P A 0.0000
4 G A -0.4585
5 A A -0.1307
6 R A -0.4343
7 G A -0.2435
8 R A -0.7893
9 R A -1.7492
10 R A -1.1462
11 R A -1.4243
12 R A -0.7579
13 R A -0.9024
14 P A -0.3186
15 M A 0.4710
16 S A -0.1554
17 P A -0.3456
18 P A -0.3807
19 P A -0.3797
20 P A -0.3530
21 P A -0.3530
22 P A -0.3529
23 P A 0.0388
24 V A 1.3639
25 R A -1.3363
26 A A -0.0343
27 L A 1.3110
28 P A 0.4050
29 L A 0.4318
30 L A 1.6156
31 L A 2.0913
32 L A 2.1413
33 L A 1.8545
34 A A 0.2595
35 G A -0.5813
36 P A -0.4872
37 G A -0.5521
38 A A -0.0242
39 A A 0.0686
40 A A 0.0000
41 P A -0.0869
42 P A -0.1105
43 C A 0.3252
44 L A 1.2413
45 D A -0.5239
46 G A -0.6238
47 S A -0.2765
48 P A -0.0740
49 C A 0.2061
50 A A 0.0129
51 N A -0.5315
52 G A -0.8205
53 G A -0.5562
54 R A 0.0000
55 C A 0.1727
56 T A -0.2321
57 Q A -1.0649
58 L A 0.4476
59 P A -0.3512
60 S A -0.6141
61 R A -2.1482
62 E A -1.5875
63 A A -0.3526
64 A A 0.0127
65 C A 0.0000
66 L A 1.3729
67 C A 0.0000
68 P A -0.0942
69 P A 0.0000
70 G A 0.0906
71 W A -0.1640
72 V A 0.0000
73 G A -0.6076
74 E A -0.9024
75 R A -0.4641
76 C A 0.0000
77 Q A -0.2540
78 L A -0.2348
79 E A -1.8116
80 D A -0.6321
81 P A -0.2649
82 C A -0.0402
83 H A -0.9504
84 S A -0.2763
85 G A -0.3408
86 P A -0.2872
87 C A 0.0000
88 A A -0.0662
89 G A -0.7940
90 R A -1.9422
91 G A -0.4845
92 V A 0.0000
93 C A 0.0000
94 Q A -0.4132
95 S A -0.1611
96 S A 0.0065
97 V A 0.7453
98 V A 1.4363
99 A A 0.2182
100 G A -0.4703
101 T A -0.1579
102 A A -0.2943
103 R A -1.7632
104 F A 0.0505
105 S A -0.0093
106 C A -0.1921
107 R A -1.8374
108 C A 0.0000
109 P A -0.4963
110 R A -1.9078
111 G A -0.7164
112 F A 0.0657
113 R A -0.5966
114 G A -0.5250
115 P A -0.6747
116 D A -0.7509
117 C A -0.0553
118 S A -0.0491
119 L A 0.6703
120 P A -0.0463
121 D A 0.0000
122 P A -0.1899
123 C A 0.4225
124 L A 0.6309
125 S A -0.1225
126 S A -0.1827
127 P A -0.0826
128 C A 0.2099
129 A A 0.0541
130 H A 0.0000
131 G A -0.2356
132 A A -0.3750
133 R A -1.7610
134 C A 0.0398
135 S A 0.0451
136 V A 0.4379
137 G A 0.0068
138 P A -0.5888
139 D A -1.8291
140 G A -0.7584
141 R A -1.4776
142 F A 0.0000
143 L A 1.5477
144 C A 0.0000
145 S A -0.0177
146 C A 0.0729
147 P A -0.2083
148 P A 0.0000
149 G A -0.4663
150 Y A 0.0000
151 Q A -0.3699
152 G A -0.5572
153 R A -1.8874
154 S A -0.2808
155 C A 0.3724
156 R A -1.7606
157 S A -0.7507
158 D A -0.8465
159 V A 0.3777
160 D A -0.9037
161 E A 0.0000
162 C A -0.1179
163 R A -1.7476
164 V A -0.1465
165 G A -0.4881
166 E A -0.5052
167 P A -0.1283
168 C A -0.1102
169 R A -1.4666
170 H A -1.3265
171 G A -0.7394
172 G A -0.5560
173 T A -0.1703
174 C A 0.6385
175 L A 1.4425
176 N A -0.5904
177 T A -0.2478
178 P A -0.2823
179 G A -0.1619
180 S A 0.0000
181 F A 0.0000
182 R A -0.4969
183 C A 0.0000
184 Q A -0.7229
185 C A 0.0000
186 P A -0.1700
187 A A -0.0331
188 G A -0.0946
189 Y A 0.3630
190 T A 0.0739
191 G A 0.0000
192 P A 0.0376
193 L A 1.4995
194 C A 0.0000
195 E A -2.0600
196 N A -1.6662
197 P A -0.4468
198 A A 0.0446
199 V A 0.2804
200 P A 0.0062
201 C A 0.0000
202 A A -0.0447
203 P A -0.2712
204 S A -0.2094
205 P A -0.2679
206 C A -0.2663
207 R A -1.8455
208 N A -0.6135
209 G A -0.5069
210 G A -0.1664
211 T A -0.0925
212 C A -0.2629
213 R A -2.1143
214 Q A -1.5806
215 S A -0.4907
216 G A -0.7625
217 D A -1.1692
218 L A 1.2821
219 T A 0.0871
220 Y A 0.1339
221 D A -0.7308
222 C A 0.0000
223 A A 0.0072
224 C A 0.0000
225 L A 0.1796
226 P A -0.1551
227 G A -0.3421
228 F A 0.3892
229 E A -1.5782
230 G A -0.8698
231 Q A -1.3552
232 N A -0.8433
233 C A 0.0000
234 E A 0.0000
235 V A 0.9389
236 N A 0.5202
237 V A 1.6007
238 D A -0.7481
239 D A -1.9302
240 C A 0.0000
241 P A -0.4638
242 G A -0.7054
243 H A -1.3797
244 R A -1.5337
245 C A 0.2533
246 L A 1.3548
247 N A -1.0757
248 G A -0.7969
249 G A -0.5539
250 T A 0.0000
251 C A 0.3229
252 V A 0.4043
253 D A -1.3589
254 G A -0.1543
255 V A 1.5746
256 N A -0.5252
257 T A -0.2288
258 Y A -0.1055
259 N A -0.2632
260 C A 0.0000
261 Q A -0.1430
262 C A 0.0000
263 P A -0.2456
264 P A -0.4009
265 E A -0.6268
266 W A -0.1169
267 T A 0.0000
268 G A 0.0000
269 Q A -0.1373
270 F A 1.8419
271 C A 0.0000
272 T A -0.4079
273 E A -2.1026
274 D A -1.6837
275 V A -0.0300
276 D A -1.5919
277 E A -0.6037
278 C A -0.0011
279 Q A -0.9293
280 L A 0.6583
281 Q A 0.0246
282 P A -0.3183
283 N A -0.9698
284 A A -0.0419
285 C A 0.5047
286 H A -0.2015
287 N A -0.3964
288 G A 0.0000
289 G A 0.0000
290 T A 0.0135
291 C A 0.0000
292 F A 0.3345
293 N A -0.2703
294 T A 0.1875
295 L A 1.5296
296 G A 0.1493
297 G A -0.4961
298 H A -0.2445
299 S A -0.0685
300 C A 0.0000
301 V A 0.3138
302 C A 0.6696
303 V A 0.3132
304 N A 0.0000
305 G A -0.4358
306 W A 0.0000
307 T A -0.1046
308 G A -0.5366
309 E A -1.8611
310 S A -0.4846
311 C A -0.0528
312 S A 0.0000
313 Q A -1.1213
314 N A 0.0000
315 I A 2.1497
316 D A 0.0000
317 D A -0.3373
318 C A 0.6388
319 A A 0.0000
320 T A -0.0679
321 A A 0.0026
322 V A 0.0000
323 C A 0.0000
324 F A 1.6881
325 H A -0.7226
326 G A -0.6448
327 A A 0.1560
328 T A 0.0592
329 C A 0.2614
330 H A -0.7340
331 D A -1.2482
332 R A -1.0821
333 V A 1.5990
334 A A 0.1728
335 S A -0.0495
336 F A 0.0000
337 Y A 0.7377
338 C A 0.0000
339 A A 0.1795
340 C A 0.0000
341 P A -0.1519
342 M A 0.0869
343 G A -0.7482
344 K A -1.7902
345 T A -0.4201
346 G A -0.3145
347 L A 0.8576
348 L A 1.6341
349 C A 0.2154
350 H A -0.8089
351 L A 0.0000
352 D A -1.0332
353 D A -0.8309
354 A A -0.0608
355 C A 0.4006
356 V A 1.0287
357 S A -0.2541
358 N A -1.3713
359 P A -0.5740
360 C A -0.0987
361 H A 0.0000
362 E A -2.1567
363 D A -2.1304
364 A A -0.2712
365 I A 0.3606
366 C A 0.2586
367 D A -0.5860
368 T A -0.3695
369 N A -1.2893
370 P A 0.0135
371 V A 1.5162
372 N A -0.9823
373 G A -0.6804
374 R A 0.0000
375 A A 0.1325
376 I A 0.6453
377 C A 0.0000
378 T A 0.0000
379 C A 0.0000
380 P A 0.0000
381 P A -0.1175
382 G A -0.3534
383 F A 0.4802
384 T A -0.0043
385 G A -0.5066
386 G A -0.2886
387 A A 0.0141
388 C A -0.1561
389 D A -1.7883
390 Q A -0.5491
391 D A -0.0228
392 V A 0.5344
393 D A 0.0000
394 E A -1.6547
395 C A -0.2510
396 S A 0.2163
397 I A 1.9824
398 G A 0.2810
399 A A 0.0000
400 N A 0.0000
401 P A 0.0000
402 C A 0.0000
403 E A -0.3334
404 H A -0.0504
405 L A 1.4026
406 G A -0.5195
407 R A -1.8499
408 C A 0.1570
409 V A 0.2528
410 N A -0.2570
411 T A 0.0000
412 Q A -0.3865
413 G A 0.0000
414 S A 0.0000
415 F A 0.7072
416 L A 1.2502
417 C A 0.1750
418 Q A -1.1446
419 C A -0.1597
420 G A -0.5493
421 R A -0.7264
422 G A -0.1029
423 Y A 1.2664
424 T A 0.1790
425 G A -0.3510
426 P A -0.2329
427 R A 0.0000
428 C A 0.0829
429 E A 0.0000
430 T A 0.0000
431 D A 0.0000
432 V A 0.3330
433 N A -1.1615
434 E A 0.0000
435 C A 0.9782
436 L A 1.3714
437 S A -0.0452
438 G A -0.3876
439 P A -0.3207
440 C A -0.0567
441 R A -0.4653
442 N A -0.8356
443 Q A 0.0000
444 A A -0.0002
445 T A -0.0224
446 C A 0.3621
447 L A 1.2892
448 D A -0.2033
449 R A -1.5743
450 I A 1.5701
451 G A -0.2311
452 Q A -0.9247
453 F A 0.5193
454 T A 0.1378
455 C A 0.4019
456 I A 1.2144
457 C A 0.0000
458 M A 0.0000
459 A A -0.0062
460 G A 0.0867
461 F A 0.6890
462 T A 0.0379
463 G A -0.5650
464 T A -0.0503
465 Y A 0.4963
466 C A 0.0000
467 E A -0.7304
468 V A 1.5100
469 D A 0.4272
470 I A 1.5949
471 D A -1.6596
472 E A -1.5959
473 C A 0.3562
474 Q A -0.6963
475 S A -0.3644
476 S A -0.2490
477 P A -0.2563
478 C A 0.1436
479 V A -0.0106
480 N A -1.3245
481 G A -0.7750
482 G A -0.0877
483 V A 1.7489
484 C A 0.2655
485 K A -1.6249
486 D A -0.8655
487 R A -0.9081
488 V A 0.0000
489 N A -0.5854
490 G A -0.1382
491 F A 0.2289
492 S A 0.0034
493 C A 0.0805
494 T A -0.0340
495 C A 0.0000
496 P A -0.2658
497 S A -0.1717
498 G A -0.1107
499 F A 1.2369
500 S A 0.1059
501 G A -0.1704
502 S A -0.2378
503 T A -0.0627
504 C A 0.0000
505 Q A -1.0835
506 L A 0.1778
507 D A -1.5522
508 V A -0.0488
509 D A -1.7530
510 E A -0.7608
511 C A -0.0725
512 A A 0.0226
513 S A -0.2113
514 T A -0.1252
515 P A -0.1708
516 C A -0.1185
517 R A -1.3569
518 N A -1.5757
519 G A -0.7050
520 A A -0.4093
521 K A -1.6708
522 C A 0.0697
523 V A 1.0489
524 D A -1.2952
525 Q A -1.5106
526 P A -0.8153
527 D A -1.8645
528 G A -0.5691
529 Y A -0.0984
530 E A -1.7485
531 C A -0.4036
532 R A -0.9189
533 C A 0.2341
534 A A -0.0759
535 E A -0.9572
536 G A -0.3980
537 F A 0.2251
538 E A -1.7714
539 G A -0.7124
540 T A 0.1557
541 L A 1.4739
542 C A 0.2575
543 D A -1.0069
544 R A -2.1490
545 N A -0.8718
546 V A 1.0052
547 D A -0.9574
548 D A -1.9192
549 C A -0.2215
550 S A -0.2031
551 P A -0.3747
552 D A -1.2387
553 P A -0.4607
554 C A -0.1162
555 H A -1.1542
556 H A -1.1771
557 G A 0.0000
558 R A -1.7977
559 C A 0.2177
560 V A 1.4785
561 D A -0.5410
562 G A -0.2382
563 I A 1.9361
564 A A 0.4081
565 S A -0.1503
566 F A 0.1047
567 S A -0.0086
568 C A 0.1660
569 A A 0.0988
570 C A 0.0991
571 A A 0.0561
572 P A -0.1614
573 G A -0.4549
574 Y A 0.0000
575 T A -0.1086
576 G A -0.2312
577 T A -0.3707
578 R A -1.4173
579 C A 0.0000
580 E A -0.4836
581 S A -0.3981
582 Q A -0.9239
583 V A 1.1413
584 D A -0.7765
585 E A -1.1534
586 C A 0.2564
587 R A -0.5545
588 S A -0.5104
589 Q A -1.2758
590 P A -0.4716
591 C A 0.0000
592 R A -2.0031
593 H A -1.0344
594 G A -0.7960
595 G A -0.4699
596 K A -1.2035
597 C A 0.0655
598 L A 0.3563
599 D A -0.2995
600 L A 1.3158
601 V A 1.4293
602 D A -1.7047
603 K A -1.0431
604 Y A 0.9994
605 L A 0.4928
606 C A 0.0000
607 R A -1.8273
608 C A -0.3326
609 P A -0.2507
610 S A -0.2359
611 G A -0.4868
612 T A -0.1057
613 T A -0.1338
614 G A -0.0453
615 V A 1.6107
616 N A -0.1735
617 C A 0.0000
618 E A -1.6383
619 V A 0.6004
620 N A 0.0000
621 I A 1.7487
622 D A -0.6820
623 D A -1.5804
624 C A 0.1706
625 A A 0.1229
626 S A -0.1898
627 N A -0.5630
628 P A -0.2162
629 C A 0.6718
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2263 L A 0.8536
2264 S A -0.1963
2265 D A -1.7422
2266 W A -0.1079
2267 S A -0.5005
2268 E A -1.8991
2269 S A -0.5896
2270 T A -0.1747
2271 P A -0.3348
2272 S A -0.3101
2273 P A -0.2926
2274 A A -0.0265
2275 T A -0.0027
2276 A A 0.0000
2277 T A 0.0000
2278 G A -0.1189
2279 A A -0.0030
2280 M A 0.0000
2281 A A 0.0154
2282 T A -0.0651
2283 T A 0.0000
2284 T A -0.0618
2285 G A -0.2218
2286 A A 0.0000
2287 L A 0.2275
2288 P A 0.0000
2289 A A 0.0000
2290 Q A 0.0000
2291 P A 0.0000
2292 L A 0.0000
2293 P A 0.1236
2294 L A 0.8066
2295 S A 0.3732
2296 V A 1.7365
2297 P A 0.2562
2298 S A -0.2645
2299 S A -0.1765
2300 L A 0.3735
2301 A A 0.0000
2302 Q A 0.0000
2303 A A -0.1403
2304 Q A -1.2058
2305 T A -0.5332
2306 Q A -1.1504
2307 L A 0.0874
2308 G A -0.0814
2309 P A -0.4371
2310 Q A -0.9770
2311 P A -0.7662
2312 E A -1.5246
2313 V A 1.4069
2314 T A 0.2126
2315 P A -0.5956
2316 K A -1.7491
2317 R A 0.0000
2318 Q A 0.1929
2319 V A 1.8975
2320 L A 1.1575
2321 A A 0.2137
1 M B 1.0458
2 T B 0.1112
3 P B -0.0364
4 W B 1.4405
5 L B 1.7650
6 G B 0.9923
7 L B 2.0464
8 I B 2.6307
9 V B 2.3762
10 L B 1.9390
11 L B 1.0725
12 G B -0.3391
13 S B -0.2473
14 W B 0.3319
15 S B 0.1383
16 L B 0.8143
17 G B 0.0000
18 D B -1.5654
19 W B 0.8073
20 G B 0.0093
21 A B -0.1349
22 E B -0.5768
23 A B -0.0464
24 C B 0.2926
25 T B 0.0929
26 C B 0.3758
27 S B -0.0228
28 P B -0.1216
29 S B -0.1353
30 H B -0.2373
31 P B 0.0000
32 Q B 0.0000
33 D B -0.2935
34 A B 0.0000
35 F B 0.0000
36 C B 0.0000
37 N B -1.2730
38 S B 0.0000
39 D B 0.0000
40 I B 0.0000
41 V B 0.0000
42 I B 0.0000
43 R B 0.0000
44 A B 0.0000
45 K B 0.0000
46 V B 0.0000
47 V B 0.4950
48 G B -0.3020
49 K B -0.9092
50 K B -1.1634
51 L B 0.0000
52 V B 0.1812
53 K B -1.9456
54 E B -2.2305
55 G B -0.8975
56 P B -0.0342
57 F B 1.8823
58 G B 0.3138
59 T B -0.0507
60 L B 0.0000
61 V B 0.3612
62 Y B 0.0000
63 T B 0.0021
64 I B 0.0000
65 K B 0.0000
66 Q B 0.0000
67 M B 0.0000
68 K B 0.0000
69 M B 0.0000
70 Y B 0.0000
71 R B 0.0000
72 G B 0.0000
73 F B 0.0000
74 T B 0.0000
75 K B 0.0000
76 M B 0.0000
77 P B 0.0000
78 H B 0.0000
79 V B 0.0000
80 Q B 0.0000
81 Y B 0.5182
82 I B 0.0000
83 H B -0.3352
84 T B 0.0000
85 E B -0.3066
86 A B -0.0594
87 S B -0.4168
88 E B -1.8740
89 S B -0.4850
90 L B 0.3464
91 C B 0.0000
92 G B -0.0526
93 L B 0.0000
94 K B -0.1744
95 L B 0.0000
96 E B -0.6665
97 V B 0.6181
98 N B -1.2998
99 K B -1.4167
100 Y B 0.0000
101 Q B 0.0000
102 Y B 0.0000
103 L B 0.0000
104 L B 0.0000
105 T B 0.0000
106 G B 0.0000
107 R B -1.8024
108 V B 0.0248
109 Y B 0.4719
110 D B -1.6512
111 G B -0.5066
112 K B -0.6439
113 M B 0.0000
114 Y B 0.2784
115 T B 0.0000
116 G B -0.0244
117 L B 0.2671
118 C B 0.7164
119 N B -0.1014
120 F B 0.0000
121 V B 0.0000
122 E B 0.0000
123 R B -0.6002
124 W B 0.0000
125 D B -2.0144
126 Q B -1.5844
127 L B 0.0000
128 T B 0.0188
129 L B 0.1616
130 S B 0.0000
131 Q B 0.0000
132 R B 0.0000
133 K B 0.0000
134 G B 0.0000
135 L B 0.0000
136 N B 0.0000
137 Y B 0.0000
138 R B 0.0000
139 Y B 0.0000
140 H B 0.0000
141 L B 0.0953
142 G B 0.0000
143 C B 0.1282
144 N B -0.2769
145 C B 0.0000
146 K B -1.6551
147 I B -0.3255
148 K B -1.1740
149 S B -0.3095
150 C B 0.0000
151 Y B 1.5589
152 Y B 1.6541
153 L B 0.7570
154 P B 0.0000
155 C B 0.2425
156 F B 0.4581
157 V B 0.9265
158 T B 0.1143
159 S B -0.4764
160 K B -2.0071
161 N B -1.6566
162 E B -0.7404
163 C B 0.0000
164 L B 0.0000
165 W B 0.0000
166 T B 0.0000
167 D B -0.4357
168 M B 0.9631
169 L B 0.3541
170 S B 0.0000
171 N B -1.2730
172 F B 0.0000
173 G B -0.4414
174 Y B 0.0263
175 P B -0.1030
176 G B -0.2792
177 Y B 0.0000
178 Q B 0.0000
179 S B -0.2450
180 K B -1.1550
181 H B 0.0000
182 Y B 0.0000
183 A B 0.0000
184 C B 0.0000
185 I B 0.0000
186 R B -2.0754
187 Q B -1.7853
188 K B -1.5252
189 G B -0.7554
190 G B -0.1341
191 Y B 1.2594
192 C B 0.0000
193 S B 0.0000
194 W B 0.0000
195 Y B 0.1914
196 R B -0.2410
197 G B 0.0000
198 W B 0.0000
199 A B 0.0000
200 P B 0.0000
201 P B -0.4973
202 D B -1.5256
203 K B -0.6248
204 S B -0.2084
205 I B 0.5391
206 I B 1.3172
207 N B 0.0000
208 A B 0.0103
209 T B 0.0000
210 D B 0.0000
211 P B -0.2549
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CABS-flex predictions of flexibility of input structure

In dynamic mode, A4D analysis is performed on the set of models reflecting fluctuations of the input structure (predicted by CABS-flex method, models are numbered from 0 to 11) and the input model. Their A4D scores are provided below in the table.
The right panel presents comparison of the most aggregation prone model (with the highest A4D score, -0.1916 in this case) with the input model (the most aggregation prone model in blue, input in red) and RMSF plot which shows the extent of residue fluctuations in Angstroms (predicted by CABS-flex).

Model
Average A4D Score
model_6 -0.1916 View CSV PDB
model_9 -0.1967 View CSV PDB
model_5 -0.2001 View CSV PDB
model_2 -0.2006 View CSV PDB
model_4 -0.2048 View CSV PDB
model_3 -0.2051 View CSV PDB
model_0 -0.2059 View CSV PDB
CABS_average -0.2062 View CSV PDB
model_7 -0.2078 View CSV PDB
model_1 -0.2103 View CSV PDB
model_10 -0.2118 View CSV PDB
model_8 -0.2119 View CSV PDB
model_11 -0.2272 View CSV PDB
input -0.2577 View CSV PDB