Project name: kstd52

Status: done

Started: 2025-05-13 10:06:23
Chain sequence(s) A: MSDTTVDLLVIGSGTGLAAALSAREQGLDVLVVEKTEYVGGSTARSGGAFWIPANPALTEAGSRDTLERGETYLEAVVGDDAPKARWQAFLRHGPETIRMLRRTTSLQLMWARGYSDYHPELPGGDAAGRSIESKPFDASVLGESRALLRPGVVEAPVPMPVTGADYKWMNLVARKPGKGLPRVLRRAAQGIGGMVIGRDYLAGGQALAAGLFDGALRAGIPIWRETTLVELVTEGDRVVGAVLERDGGRVTVTARRGVVLAAGGFDHDMDMRHRYQAEFLDNWSLGNEGNTGDAIKLAAEVGAELTLMDQTWWFPAVAPLPGGTPQVLLAERSLPGSIMVDGHGRRFINESTDYMTFGQTVLGRDRAGDPVGSMWLVFDQSYRNSYVLAGSLFPRMALPQEWYDAGIAHRAGTAAELARAAGLPEDAFTATLRRFNTMAAAGIDDDFHRGNSAYDRYYGDPTVTPNPNLRPLDRGDLYAVKVVLSDLGTCGGLSADELGRPLRADGSPIEGLYAIGNTAGNVFGRSYPGAGATIGQGLVFGHIVATHAATA
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations No
alphaCutter usage No
Dynamic mode No
Automated mutations Yes
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 minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:06:28)
[INFO]       AutoMutEv:Residue number 196 from chain A and a score of 2.837 (valine) selected for  
                       automated mutation                                                          (00:06:33)
[INFO]       AutoMutEv:Residue number 197 from chain A and a score of 2.557 (isoleucine) selected  
                       for automated mutation                                                      (00:06:33)
[INFO]       AutoMutEv:Residue number 195 from chain A and a score of 1.903 (methionine) selected  
                       for automated mutation                                                      (00:06:33)
[INFO]       AutoMutEv:Residue number 192 from chain A and a score of 1.425 (isoleucine) selected  
                       for automated mutation                                                      (00:06:33)
[INFO]       AutoMutEv:Residue number 154 from chain A and a score of 1.018 (valine) selected for  
                       automated mutation                                                          (00:06:33)
[INFO]       AutoMutEv:Residue number 193 from chain A and a score of 0.967 (glycine) selected for 
                       automated mutation                                                          (00:06:33)
[INFO]       AutoMutEv:Mutating residue number 196 from chain A (valine) into threonine            (00:06:33)
[INFO]       AutoMutEv:Mutating residue number 196 from chain A (valine) into methionine           (00:06:33)
[INFO]       AutoMutEv:Mutating residue number 197 from chain A (isoleucine) into methionine       (00:06:33)
[INFO]       AutoMutEv:Mutating residue number 196 from chain A (valine) into alanine              (00:06:47)
[INFO]       AutoMutEv:Mutating residue number 197 from chain A (isoleucine) into leucine          (00:06:50)
[INFO]       AutoMutEv:Mutating residue number 197 from chain A (isoleucine) into threonine        (00:06:52)
[INFO]       AutoMutEv:Mutating residue number 195 from chain A (methionine) into arginine         (00:07:02)
[INFO]       AutoMutEv:Mutating residue number 192 from chain A (isoleucine) into threonine        (00:07:02)
[INFO]       AutoMutEv:Mutating residue number 192 from chain A (isoleucine) into leucine          (00:07:06)
[INFO]       AutoMutEv:Mutating residue number 154 from chain A (valine) into threonine            (00:07:19)
[INFO]       AutoMutEv:Mutating residue number 192 from chain A (isoleucine) into methionine       (00:07:19)
[INFO]       AutoMutEv:Mutating residue number 154 from chain A (valine) into alanine              (00:07:32)
[INFO]       AutoMutEv:Mutating residue number 195 from chain A (methionine) into lysine           (00:07:36)
[INFO]       AutoMutEv:Mutating residue number 193 from chain A (glycine) into glutamic acid       (00:07:39)
[INFO]       AutoMutEv:Mutating residue number 154 from chain A (valine) into methionine           (00:07:45)
[INFO]       AutoMutEv:Mutating residue number 193 from chain A (glycine) into aspartic acid       (00:07:58)
[INFO]       AutoMutEv:Mutating residue number 193 from chain A (glycine) into asparagine          (00:08:05)
[INFO]       AutoMutEv:Effect of mutation residue number 196 from chain A (valine) into threonine: 
                       Energy difference: -0.2038 kcal/mol, Difference in average score from the   
                       base case: -0.0106                                                          (00:08:19)
[INFO]       AutoMutEv:Effect of mutation residue number 196 from chain A (valine) into alanine:   
                       Energy difference: -0.0485 kcal/mol, Difference in average score from the   
                       base case: -0.0033                                                          (00:08:19)
[INFO]       AutoMutEv:Effect of mutation residue number 196 from chain A (valine) into            
                       methionine: Energy difference: -0.7383 kcal/mol, Difference in average      
                       score from the base case: -0.0078                                           (00:08:19)
[INFO]       AutoMutEv:Effect of mutation residue number 197 from chain A (isoleucine) into        
                       threonine: Energy difference: 0.9044 kcal/mol, Difference in average score  
                       from the base case: -0.0145                                                 (00:08:19)
[INFO]       AutoMutEv:Effect of mutation residue number 197 from chain A (isoleucine) into        
                       methionine: Energy difference: 0.1144 kcal/mol, Difference in average score 
                       from the base case: -0.0054                                                 (00:08:19)
[INFO]       AutoMutEv:Effect of mutation residue number 197 from chain A (isoleucine) into        
                       leucine: Energy difference: 0.4590 kcal/mol, Difference in average score    
                       from the base case: -0.0058                                                 (00:08:19)
[INFO]       AutoMutEv:Effect of mutation residue number 195 from chain A (methionine) into        
                       arginine: Energy difference: -0.0224 kcal/mol, Difference in average score  
                       from the base case: -0.0070                                                 (00:08:19)
[INFO]       AutoMutEv:Effect of mutation residue number 195 from chain A (methionine) into        
                       lysine: Energy difference: 0.4805 kcal/mol, Difference in average score     
                       from the base case: -0.0135                                                 (00:08:19)
[INFO]       AutoMutEv:Effect of mutation residue number 192 from chain A (isoleucine) into        
                       threonine: Energy difference: 0.7673 kcal/mol, Difference in average score  
                       from the base case: -0.0063                                                 (00:08:19)
[INFO]       AutoMutEv:Effect of mutation residue number 192 from chain A (isoleucine) into        
                       methionine: Energy difference: 0.1913 kcal/mol, Difference in average score 
                       from the base case: -0.0018                                                 (00:08:19)
[INFO]       AutoMutEv:Effect of mutation residue number 192 from chain A (isoleucine) into        
                       leucine: Energy difference: 0.0734 kcal/mol, Difference in average score    
                       from the base case: -0.0005                                                 (00:08:19)
[INFO]       AutoMutEv:Effect of mutation residue number 154 from chain A (valine) into threonine: 
                       Energy difference: 0.0071 kcal/mol, Difference in average score from the    
                       base case: -0.0104                                                          (00:08:19)
[INFO]       AutoMutEv:Effect of mutation residue number 154 from chain A (valine) into alanine:   
                       Energy difference: 0.5312 kcal/mol, Difference in average score from the    
                       base case: -0.0085                                                          (00:08:19)
[INFO]       AutoMutEv:Effect of mutation residue number 154 from chain A (valine) into            
                       methionine: Energy difference: -0.2023 kcal/mol, Difference in average      
                       score from the base case: -0.0055                                           (00:08:19)
[INFO]       AutoMutEv:Effect of mutation residue number 193 from chain A (glycine) into glutamic  
                       acid: Energy difference: 0.0230 kcal/mol, Difference in average score from  
                       the base case: -0.0118                                                      (00:08:19)
[INFO]       AutoMutEv:Effect of mutation residue number 193 from chain A (glycine) into aspartic  
                       acid: Energy difference: 0.3043 kcal/mol, Difference in average score from  
                       the base case: -0.0115                                                      (00:08:19)
[INFO]       AutoMutEv:Effect of mutation residue number 193 from chain A (glycine) into           
                       asparagine: Energy difference: 0.4671 kcal/mol, Difference in average score 
                       from the base case: -0.0077                                                 (00:08:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:31)
Show buried residues
Minimal score value
-3.2518
Maximal score value
2.8366
Average score
-0.6055
Total score value
-334.2486
Download the table (csv)

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 -0.1527
2 S A -0.8543
3 D A -1.9215
4 T A -0.8504
5 T A -0.9692
6 V A 0.0000
7 D A 0.0000
8 L A 0.0000
9 L A 0.0000
10 V A 0.0000
11 I A 0.0000
12 G A -0.2274
13 S A 0.0000
14 G A -0.1339
15 T A -0.0880
16 G A 0.0000
17 L A 0.0000
18 A A 0.0000
19 A A 0.0000
20 A A 0.0000
21 L A 0.0000
22 S A 0.0000
23 A A 0.0000
24 R A -2.0997
25 E A -2.2541
26 Q A -1.6775
27 G A -1.6363
28 L A 0.0000
29 D A -2.0772
30 V A 0.0000
31 L A 0.0000
32 V A 0.0000
33 V A 0.0000
34 E A 0.0000
35 K A -2.1413
36 T A -2.0159
37 E A -2.2333
38 Y A -0.8197
39 V A 0.0000
40 G A 0.0000
41 G A 0.0000
42 S A -0.3914
43 T A 0.0000
44 A A 0.0000
45 R A -0.0559
46 S A -0.3083
47 G A -0.5268
48 G A 0.0000
49 A A -0.1454
50 F A 0.0000
51 W A 0.0000
52 I A 0.0000
53 P A 0.0000
54 A A -0.9593
55 N A 0.0000
56 P A -0.8239
57 A A 0.0000
58 L A 0.0000
59 T A -1.5679
60 E A -2.1357
61 A A -1.4759
62 G A -1.7056
63 S A 0.0000
64 R A -2.4235
65 D A -1.7249
66 T A -1.5825
67 L A -1.6846
68 E A -2.5893
69 R A -2.7562
70 G A 0.0000
71 E A -2.6274
72 T A -1.7635
73 Y A 0.0000
74 L A 0.0000
75 E A -2.5190
76 A A -1.0197
77 V A -0.9054
78 V A 0.0000
79 G A -2.3388
80 D A -3.1096
81 D A -2.5784
82 A A -1.9689
83 P A -1.8133
84 K A -2.7030
85 A A -1.1762
86 R A 0.0000
87 W A 0.0000
88 Q A -1.9594
89 A A -1.3757
90 F A 0.0000
91 L A 0.0000
92 R A -2.3007
93 H A -1.5341
94 G A 0.0000
95 P A -1.0245
96 E A -1.4597
97 T A 0.0000
98 I A 0.0000
99 R A -1.9568
100 M A 0.0000
101 L A 0.0000
102 R A -2.1769
103 R A -2.4697
104 T A -1.7827
105 T A 0.0000
106 S A -0.7909
107 L A 0.0000
108 Q A -1.6208
109 L A -0.7491
110 M A -0.6975
111 W A -0.7639
112 A A 0.0000
113 R A -1.8351
114 G A -0.9588
115 Y A -0.5360
116 S A 0.0000
117 D A 0.0000
118 Y A 0.0000
119 H A -0.6292
120 P A -0.9365
121 E A -1.8412
122 L A -0.5987
123 P A -0.9478
124 G A -1.4946
125 G A -0.8676
126 D A -0.9840
127 A A -0.6461
128 A A -0.6384
129 G A 0.0000
130 R A 0.0000
131 S A 0.0000
132 I A 0.0000
133 E A 0.0000
134 S A 0.0000
135 K A -1.3720
136 P A -0.7685
137 F A 0.0000
138 D A -0.5067
139 A A 0.0000
140 S A -0.3076
141 V A 0.9369
142 L A 0.0000
143 G A -0.8989
144 E A -1.8721
145 S A 0.0000
146 R A -0.7212
147 A A -0.5791
148 L A -0.2829
149 L A 0.0000
150 R A 0.0000
151 P A -0.1012
152 G A 0.0358
153 V A 0.9307
154 V A 1.0181
155 E A -0.7556
156 A A -0.1492
157 P A -0.1060
158 V A 0.6919
159 P A 0.3469
160 M A 0.3661
161 P A 0.0000
162 V A 0.1981
163 T A 0.0000
164 G A -0.0718
165 A A -0.2638
166 D A 0.0000
167 Y A 0.3137
168 K A -0.0348
169 W A -0.1939
170 M A 0.3165
171 N A 0.0000
172 L A 0.0000
173 V A 0.0208
174 A A -0.4832
175 R A -1.0974
176 K A -1.1449
177 P A -0.7648
178 G A -1.0574
179 K A -1.3081
180 G A 0.0000
181 L A 0.6190
182 P A -0.1078
183 R A -0.3928
184 V A 0.5870
185 L A 0.8072
186 R A -1.1061
187 R A -0.4427
188 A A 0.2362
189 A A -0.0818
190 Q A -0.2976
191 G A 0.0000
192 I A 1.4255
193 G A 0.9666
194 G A 0.0000
195 M A 1.9033
196 V A 2.8366
197 I A 2.5569
198 G A 0.6801
199 R A -0.1845
200 D A -0.2841
201 Y A -0.4934
202 L A -0.2253
203 A A -0.2102
204 G A -0.4616
205 G A 0.0000
206 Q A -0.2461
207 A A 0.0000
208 L A 0.0000
209 A A 0.0000
210 A A 0.0000
211 G A 0.0000
212 L A 0.0000
213 F A 0.0000
214 D A 0.0000
215 G A 0.0000
216 A A 0.0000
217 L A -0.2439
218 R A -1.6100
219 A A -1.2097
220 G A -1.0318
221 I A 0.0000
222 P A -0.1178
223 I A 0.0478
224 W A -0.7240
225 R A -1.8041
226 E A -3.2518
227 T A 0.0000
228 T A -1.5481
229 L A 0.0000
230 V A -1.0272
231 E A -1.7396
232 L A -0.4519
233 V A -0.2460
234 T A -1.5447
235 E A -2.5621
236 G A -2.3254
237 D A -3.0084
238 R A -2.4695
239 V A 0.0000
240 V A -1.2048
241 G A 0.0000
242 A A 0.0000
243 V A -1.1475
244 L A 0.0000
245 E A -2.9080
246 R A -2.8600
247 D A -2.9536
248 G A -2.1928
249 G A -2.1994
250 R A -2.8412
251 V A 0.0000
252 T A -1.2203
253 V A 0.0000
254 T A -0.7306
255 A A 0.0000
256 R A -2.2232
257 R A -1.7232
258 G A 0.0000
259 V A 0.0000
260 V A 0.0000
261 L A 0.0000
262 A A 0.0000
263 A A -0.2745
264 G A -0.2331
265 G A 0.0000
266 F A 0.0000
267 D A 0.0000
268 H A -1.2802
269 D A -1.2214
270 M A -1.9706
271 D A -2.6186
272 M A 0.0000
273 R A 0.0000
274 H A -2.4345
275 R A -2.7348
276 Y A -1.2714
277 Q A 0.0000
278 A A 0.0000
279 E A -2.0558
280 F A -0.0276
281 L A 0.0000
282 D A -2.0291
283 N A -1.5667
284 W A -0.6762
285 S A 0.0000
286 L A 0.0000
287 G A 0.0000
288 N A 0.0000
289 E A -1.8888
290 G A -1.3143
291 N A 0.0000
292 T A -0.7073
293 G A 0.0000
294 D A -0.7663
295 A A 0.0000
296 I A 0.0000
297 K A -1.2861
298 L A -1.1808
299 A A 0.0000
300 A A -1.2394
301 E A -2.1264
302 V A -1.1953
303 G A -1.2745
304 A A 0.0000
305 E A -1.4510
306 L A -0.2716
307 T A -0.1993
308 L A -0.2033
309 M A 0.0000
310 D A -0.6540
311 Q A 0.0000
312 T A 0.0000
313 W A 0.0000
314 W A 0.0000
315 F A 0.0000
316 P A 0.0000
317 A A 0.0000
318 V A 0.0000
319 A A 0.0000
320 P A -0.2293
321 L A -0.5318
322 P A -0.4128
323 G A -0.6703
324 G A -0.5676
325 T A 0.0210
326 P A 0.0000
327 Q A 0.0138
328 V A 0.4349
329 L A 0.0000
330 L A 0.2291
331 A A 0.0000
332 E A 0.0000
333 R A 0.0000
334 S A 0.0000
335 L A 0.0000
336 P A 0.0000
337 G A 0.0000
338 S A 0.0000
339 I A 0.0000
340 M A 0.0000
341 V A 0.0000
342 D A 0.0000
343 G A -0.9605
344 H A -1.4865
345 G A 0.0000
346 R A -1.7568
347 R A 0.0000
348 F A 0.0000
349 I A 0.0000
350 N A -0.4884
351 E A 0.0000
352 S A 0.0000
353 T A -0.1139
354 D A 0.0000
355 Y A 0.0000
356 M A 0.0000
357 T A -0.3226
358 F A 0.0000
359 G A 0.0000
360 Q A -0.6989
361 T A -0.6518
362 V A 0.0000
363 L A 0.0000
364 G A -1.6642
365 R A -2.1100
366 D A -2.3465
367 R A -2.7700
368 A A -1.9077
369 G A -2.0271
370 D A -2.3355
371 P A -1.9372
372 V A 0.0000
373 G A -0.8424
374 S A -0.6199
375 M A 0.0000
376 W A 0.0000
377 L A 0.0000
378 V A 0.0000
379 F A 0.0000
380 D A 0.0000
381 Q A -2.0001
382 S A -1.6010
383 Y A 0.0000
384 R A 0.0000
385 N A -1.1016
386 S A -0.5969
387 Y A 0.0000
388 V A 0.0000
389 L A 0.0000
390 A A 0.0000
391 G A -0.0347
392 S A 0.1055
393 L A 0.0000
394 F A 0.8101
395 P A -0.3570
396 R A -1.5035
397 M A -0.0738
398 A A -0.2410
399 L A 0.0000
400 P A -1.3050
401 Q A -2.4511
402 E A -2.9019
403 W A 0.0000
404 Y A -1.8601
405 D A -2.6171
406 A A -1.4384
407 G A -1.0550
408 I A 0.0000
409 A A 0.0000
410 H A -1.6251
411 R A -2.3308
412 A A -2.0280
413 G A -1.5072
414 T A -1.3546
415 A A -1.7239
416 A A -1.9848
417 E A -2.7484
418 L A 0.0000
419 A A 0.0000
420 R A -2.7945
421 A A -1.8793
422 A A -1.5090
423 G A -1.5005
424 L A 0.0000
425 P A -1.9160
426 E A -2.7779
427 D A -2.3518
428 A A -1.8511
429 F A 0.0000
430 T A -2.0069
431 A A -1.9838
432 T A -2.0299
433 L A 0.0000
434 R A -2.9844
435 R A -3.0789
436 F A 0.0000
437 N A -1.7812
438 T A -1.0788
439 M A 0.0000
440 A A 0.0000
441 A A 0.1075
442 A A 0.3564
443 G A 0.0000
444 I A 0.3437
445 D A 0.0000
446 D A -2.2307
447 D A -1.9179
448 F A -0.9113
449 H A -1.6557
450 R A 0.0000
451 G A 0.0000
452 N A -1.7432
453 S A -1.4537
454 A A -1.0055
455 Y A 0.0000
456 D A 0.0000
457 R A -1.3039
458 Y A -0.4411
459 Y A 0.0000
460 G A 0.0000
461 D A 0.0000
462 P A -0.5660
463 T A -0.3449
464 V A -0.1577
465 T A -0.2702
466 P A -0.1901
467 N A -0.4275
468 P A -0.4926
469 N A 0.0000
470 L A 0.0000
471 R A -0.6487
472 P A -1.5639
473 L A 0.0000
474 D A -3.2148
475 R A -3.1733
476 G A -2.2791
477 D A -2.1561
478 L A 0.0000
479 Y A 0.0000
480 A A 0.0000
481 V A 0.0000
482 K A -0.5700
483 V A 0.0000
484 V A 0.0000
485 L A 0.0000
486 S A 0.0000
487 D A 0.0000
488 L A 0.5630
489 G A 0.0000
490 T A 0.0000
491 C A 0.0000
492 G A 0.0000
493 G A 0.0000
494 L A 0.0000
495 S A -0.3519
496 A A 0.0000
497 D A 0.0000
498 E A -1.0630
499 L A -0.1196
500 G A 0.0000
501 R A -0.6457
502 P A 0.0000
503 L A -0.9257
504 R A -1.2824
505 A A -1.3733
506 D A -2.2131
507 G A -1.5040
508 S A -1.0620
509 P A -1.0805
510 I A 0.0000
511 E A -1.9832
512 G A -1.5058
513 L A 0.0000
514 Y A 0.0000
515 A A 0.0000
516 I A 0.0000
517 G A -0.1576
518 N A -0.2197
519 T A 0.0000
520 A A 0.0000
521 G A 0.0000
522 N A 0.0000
523 V A 0.0000
524 F A 0.0000
525 G A 0.0000
526 R A -1.5521
527 S A -0.7114
528 Y A 0.0000
529 P A 0.0000
530 G A 0.0000
531 A A 0.0000
532 G A 0.0000
533 A A 0.0000
534 T A 0.0137
535 I A 0.0000
536 G A 0.0000
537 Q A 0.0000
538 G A 0.0000
539 L A 0.0000
540 V A 0.0000
541 F A 0.0000
542 G A 0.0000
543 H A 0.0000
544 I A 0.0000
545 V A 0.0000
546 A A 0.0000
547 T A -0.2666
548 H A -0.2051
549 A A 0.0000
550 A A -0.6009
551 T A -0.2318
552 A A -0.1413
Download PDB file
View in 3Dmol

Automated mutations analysis - evolutionary conserved mutations

In the automated mutations mode, the server selects aggregation prone resides and each selected residue is mutated based off an evolutionary approach. The table below shows 2 best scored mutants for each mutated residue. Protein variants are ordered according to the mutation effect they had on protein stability (energetic effect) together with the difference in the average per-residue aggregation score between the wild type and the mutant (in the table green values indicate a positive change, grey are neutral, and orange/red mean destabilizing or more aggregation prone mutants).
Summary for all the mutants can be found in this CSV file .

Mutant
Energetic effect
Score comparison
VM196A -0.7383 -0.0078 View CSV PDB
VT196A -0.2038 -0.0106 View CSV PDB
VM154A -0.2023 -0.0055 View CSV PDB
MR195A -0.0224 -0.007 View CSV PDB
VT154A 0.0071 -0.0104 View CSV PDB
GE193A 0.023 -0.0118 View CSV PDB
IM197A 0.1144 -0.0054 View CSV PDB
GD193A 0.3043 -0.0115 View CSV PDB
MK195A 0.4805 -0.0135 View CSV PDB
IT197A 0.9044 -0.0145 View CSV PDB
IM192A 0.1913 -0.0018 View CSV PDB
IT192A 0.7673 -0.0063 View CSV PDB