Project name: GT1

Status: done

Started: 2026-06-15 20:36:31
Settings
Chain sequence(s) A: MSPSRSEPLIDNLVDRSNLKIVALASPADGHTFPLLRIVEELVLRGYDVTLLASEDYRARTAAVGAYFVPVPPYDDIQRITTEISVIADPGERMNAAMIELFIKPTAGRMATLYAALEDVKREKPLHKVVLLTESFFLGDHPLFLGAPLPKGFTRRPRAINIHACSYGLSSVDSAPFGLTIIPDGTAESREKYRKLHSDMMTGSLAESVALQKKVLTELGATNMDEVEGRNPLDVIATTADVTLQMCPPSLEYRRSDIHPKVRFIGALPPRAPQKTFSAPPFWNTVINGSKRVVVVSQGTVAVRYDQLLVPAMHALADRDDIVVVAILGQKGAKLPGEVVIPSNAYTVDYLSYDAMLPYASVFVLNAGYGGFMHGIVNGVPMVLAGGSEDKPEVANRGEFAGVGINLRTGTPSQRQIRQGVDEILSNPKYKRRVKEIQLENEKMKAMDSVEKEILKWAAMD
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations Yes
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                                          (00:06:25)
[INFO]       Auto_mut: Residue number 340 from chain A and a score of 1.845 (valine) selected for  
                       automated muatation                                                         (00:06:27)
[INFO]       Auto_mut: Residue number 341 from chain A and a score of 1.811 (isoleucine) selected  
                       for automated muatation                                                     (00:06:27)
[INFO]       Auto_mut: Residue number 301 from chain A and a score of 1.672 (valine) selected for  
                       automated muatation                                                         (00:06:27)
[INFO]       Auto_mut: Residue number 67 from chain A and a score of 1.088 (tyrosine) selected for 
                       automated muatation                                                         (00:06:27)
[INFO]       Auto_mut: Residue number 86 from chain A and a score of 1.071 (valine) selected for   
                       automated muatation                                                         (00:06:27)
[INFO]       Auto_mut: Residue number 302 from chain A and a score of 0.974 (alanine) selected for 
                       automated muatation                                                         (00:06:27)
[INFO]       Auto_mut: Mutating residue number 340 from chain A (valine) into glutamic acid        (00:06:27)
[INFO]       Auto_mut: Mutating residue number 340 from chain A (valine) into aspartic acid        (00:06:27)
[INFO]       Auto_mut: Mutating residue number 341 from chain A (isoleucine) into glutamic acid    (00:06:27)
[INFO]       Auto_mut: Mutating residue number 341 from chain A (isoleucine) into lysine           (00:10:20)
[INFO]       Auto_mut: Mutating residue number 340 from chain A (valine) into arginine             (00:10:22)
[INFO]       Auto_mut: Mutating residue number 340 from chain A (valine) into lysine               (00:10:26)
[INFO]       Auto_mut: Mutating residue number 341 from chain A (isoleucine) into aspartic acid    (00:14:24)
[INFO]       Auto_mut: Mutating residue number 301 from chain A (valine) into glutamic acid        (00:14:31)
[INFO]       Auto_mut: Mutating residue number 301 from chain A (valine) into aspartic acid        (00:14:44)
[INFO]       Auto_mut: Mutating residue number 341 from chain A (isoleucine) into arginine         (00:18:32)
[INFO]       Auto_mut: Mutating residue number 301 from chain A (valine) into lysine               (00:18:48)
[INFO]       Auto_mut: Mutating residue number 301 from chain A (valine) into arginine             (00:18:55)
[INFO]       Auto_mut: Mutating residue number 67 from chain A (tyrosine) into glutamic acid       (00:22:36)
[INFO]       Auto_mut: Mutating residue number 67 from chain A (tyrosine) into aspartic acid       (00:23:13)
[INFO]       Auto_mut: Mutating residue number 86 from chain A (valine) into glutamic acid         (00:23:47)
[INFO]       Auto_mut: Mutating residue number 67 from chain A (tyrosine) into lysine              (00:26:50)
[INFO]       Auto_mut: Mutating residue number 67 from chain A (tyrosine) into arginine            (00:27:15)
[INFO]       Auto_mut: Mutating residue number 86 from chain A (valine) into lysine                (00:27:43)
[INFO]       Auto_mut: Mutating residue number 86 from chain A (valine) into aspartic acid         (00:31:00)
[INFO]       Auto_mut: Mutating residue number 302 from chain A (alanine) into glutamic acid       (00:31:01)
[INFO]       Auto_mut: Mutating residue number 302 from chain A (alanine) into aspartic acid       (00:31:33)
[INFO]       Auto_mut: Mutating residue number 86 from chain A (valine) into arginine              (00:34:50)
[INFO]       Auto_mut: Mutating residue number 302 from chain A (alanine) into lysine              (00:35:02)
[INFO]       Auto_mut: Mutating residue number 302 from chain A (alanine) into arginine            (00:35:35)
[INFO]       Auto_mut: Effect of mutation residue number 340 from chain A (valine) into glutamic   
                       acid: Energy difference: -0.1541 kcal/mol, Difference in average score from 
                       the base case: -0.0189                                                      (00:39:40)
[INFO]       Auto_mut: Effect of mutation residue number 340 from chain A (valine) into lysine:    
                       Energy difference: -0.2681 kcal/mol, Difference in average score from the   
                       base case: -0.0188                                                          (00:39:40)
[INFO]       Auto_mut: Effect of mutation residue number 340 from chain A (valine) into aspartic   
                       acid: Energy difference: 0.0433 kcal/mol, Difference in average score from  
                       the base case: -0.0200                                                      (00:39:40)
[INFO]       Auto_mut: Effect of mutation residue number 340 from chain A (valine) into arginine:  
                       Energy difference: -0.2580 kcal/mol, Difference in average score from the   
                       base case: -0.0220                                                          (00:39:40)
[INFO]       Auto_mut: Effect of mutation residue number 341 from chain A (isoleucine) into        
                       glutamic acid: Energy difference: 1.2141 kcal/mol, Difference in average    
                       score from the base case: -0.0157                                           (00:39:40)
[INFO]       Auto_mut: Effect of mutation residue number 341 from chain A (isoleucine) into        
                       lysine: Energy difference: 0.4101 kcal/mol, Difference in average score     
                       from the base case: -0.0145                                                 (00:39:40)
[INFO]       Auto_mut: Effect of mutation residue number 341 from chain A (isoleucine) into        
                       aspartic acid: Energy difference: 1.8558 kcal/mol, Difference in average    
                       score from the base case: -0.0148                                           (00:39:40)
[INFO]       Auto_mut: Effect of mutation residue number 341 from chain A (isoleucine) into        
                       arginine: Energy difference: 0.6372 kcal/mol, Difference in average score   
                       from the base case: -0.0142                                                 (00:39:40)
[INFO]       Auto_mut: Effect of mutation residue number 301 from chain A (valine) into glutamic   
                       acid: Energy difference: 0.1375 kcal/mol, Difference in average score from  
                       the base case: -0.0211                                                      (00:39:40)
[INFO]       Auto_mut: Effect of mutation residue number 301 from chain A (valine) into lysine:    
                       Energy difference: -0.5426 kcal/mol, Difference in average score from the   
                       base case: -0.0208                                                          (00:39:40)
[INFO]       Auto_mut: Effect of mutation residue number 301 from chain A (valine) into aspartic   
                       acid: Energy difference: -0.4866 kcal/mol, Difference in average score from 
                       the base case: -0.0211                                                      (00:39:40)
[INFO]       Auto_mut: Effect of mutation residue number 301 from chain A (valine) into arginine:  
                       Energy difference: -1.4580 kcal/mol, Difference in average score from the   
                       base case: -0.0176                                                          (00:39:40)
[INFO]       Auto_mut: Effect of mutation residue number 67 from chain A (tyrosine) into glutamic  
                       acid: Energy difference: -0.2155 kcal/mol, Difference in average score from 
                       the base case: -0.0115                                                      (00:39:40)
[INFO]       Auto_mut: Effect of mutation residue number 67 from chain A (tyrosine) into lysine:   
                       Energy difference: -0.1197 kcal/mol, Difference in average score from the   
                       base case: -0.0123                                                          (00:39:40)
[INFO]       Auto_mut: Effect of mutation residue number 67 from chain A (tyrosine) into aspartic  
                       acid: Energy difference: -0.1438 kcal/mol, Difference in average score from 
                       the base case: -0.0127                                                      (00:39:40)
[INFO]       Auto_mut: Effect of mutation residue number 67 from chain A (tyrosine) into arginine: 
                       Energy difference: 0.0196 kcal/mol, Difference in average score from the    
                       base case: -0.0130                                                          (00:39:40)
[INFO]       Auto_mut: Effect of mutation residue number 86 from chain A (valine) into glutamic    
                       acid: Energy difference: 0.1227 kcal/mol, Difference in average score from  
                       the base case: -0.0204                                                      (00:39:40)
[INFO]       Auto_mut: Effect of mutation residue number 86 from chain A (valine) into lysine:     
                       Energy difference: -0.5237 kcal/mol, Difference in average score from the   
                       base case: -0.0202                                                          (00:39:40)
[INFO]       Auto_mut: Effect of mutation residue number 86 from chain A (valine) into aspartic    
                       acid: Energy difference: 0.1927 kcal/mol, Difference in average score from  
                       the base case: -0.0225                                                      (00:39:40)
[INFO]       Auto_mut: Effect of mutation residue number 86 from chain A (valine) into arginine:   
                       Energy difference: -0.5605 kcal/mol, Difference in average score from the   
                       base case: -0.0225                                                          (00:39:40)
[INFO]       Auto_mut: Effect of mutation residue number 302 from chain A (alanine) into glutamic  
                       acid: Energy difference: -0.8336 kcal/mol, Difference in average score from 
                       the base case: 0.0029                                                       (00:39:40)
[INFO]       Auto_mut: Effect of mutation residue number 302 from chain A (alanine) into lysine:   
                       Energy difference: 0.3894 kcal/mol, Difference in average score from the    
                       base case: 0.0012                                                           (00:39:40)
[INFO]       Auto_mut: Effect of mutation residue number 302 from chain A (alanine) into aspartic  
                       acid: Energy difference: -1.3388 kcal/mol, Difference in average score from 
                       the base case: 0.0048                                                       (00:39:40)
[INFO]       Auto_mut: Effect of mutation residue number 302 from chain A (alanine) into arginine: 
                       Energy difference: 0.3885 kcal/mol, Difference in average score from the    
                       base case: 0.0028                                                           (00:39:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:39:48)
Show buried residues
Minimal score value
-4.2766
Maximal score value
1.8453
Average score
-0.7552
Total score value
-348.1361
Download the table (csv)

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 0.8617
2 S A -0.1340
3 P A -0.6981
4 S A -1.4416
5 R A -2.6622
6 S A -1.9151
7 E A -2.0961
8 P A -0.8412
9 L A 0.3689
10 I A -0.2020
11 D A -1.7328
12 N A -1.2604
13 L A 0.3094
14 V A -0.9593
15 D A -2.3804
16 R A -2.0754
17 S A -1.5260
18 N A -1.4011
19 L A 0.0000
20 K A 0.0000
21 I A 0.0000
22 V A 0.0000
23 A A 0.0000
24 L A 0.0000
25 A A 0.0000
26 S A 0.0000
27 P A -0.7572
28 A A -0.4984
29 D A -0.6540
30 G A -0.4892
31 H A -0.4028
32 T A 0.0000
33 F A 0.3726
34 P A -0.0244
35 L A 0.0000
36 L A 0.0000
37 R A -0.7513
38 I A 0.0000
39 V A 0.0000
40 E A -1.0070
41 E A -0.6710
42 L A 0.0000
43 V A 0.0609
44 L A 0.8194
45 R A -0.2112
46 G A -0.4403
47 Y A 0.0000
48 D A -0.5527
49 V A 0.0000
50 T A 0.0000
51 L A 0.0000
52 L A 0.0000
53 A A 0.0000
54 S A -1.5443
55 E A -2.4465
56 D A -2.9859
57 Y A 0.0000
58 R A -2.1073
59 A A -1.5755
60 R A -2.0405
61 T A 0.0000
62 A A -0.3607
63 A A -0.5175
64 V A -0.0703
65 G A -0.1592
66 A A 0.0000
67 Y A 1.0878
68 F A 0.0000
69 V A 0.0943
70 P A -0.9052
71 V A 0.0000
72 P A -0.7084
73 P A -0.9165
74 Y A -1.2240
75 D A -2.2573
76 D A -1.9969
77 I A -1.3822
78 Q A -2.3799
79 R A -3.1325
80 I A 0.0000
81 T A -1.5750
82 T A -1.4371
83 E A -1.9950
84 I A 0.0000
85 S A -0.4376
86 V A 1.0709
87 I A -0.0942
88 A A -0.3069
89 D A -1.5081
90 P A -1.3877
91 G A 0.0000
92 E A -2.4161
93 R A -1.7005
94 M A -1.1640
95 N A 0.0000
96 A A -1.2626
97 A A -1.0125
98 M A 0.0000
99 I A 0.0000
100 E A -1.2816
101 L A -0.4817
102 F A -0.5015
103 I A 0.0000
104 K A -1.8826
105 P A -1.2229
106 T A 0.0000
107 A A -0.5522
108 G A -0.5143
109 R A 0.0000
110 M A 0.0000
111 A A 0.0606
112 T A 0.0272
113 L A 0.0000
114 Y A -0.3032
115 A A -0.6310
116 A A 0.0000
117 L A 0.0000
118 E A -2.5104
119 D A -3.3393
120 V A 0.0000
121 K A -2.8330
122 R A -3.8669
123 E A -3.3890
124 K A -2.1501
125 P A -1.3664
126 L A 0.4559
127 H A -0.7210
128 K A -1.3713
129 V A 0.0000
130 V A 0.0000
131 L A 0.0000
132 L A 0.0000
133 T A 0.0000
134 E A 0.0000
135 S A 0.0000
136 F A 0.0000
137 F A 0.0000
138 L A 0.0000
139 G A 0.0000
140 D A 0.0000
141 H A 0.0000
142 P A 0.0000
143 L A 0.0000
144 F A 0.0000
145 L A 0.0000
146 G A -0.8090
147 A A 0.0000
148 P A -0.4784
149 L A -0.5105
150 P A 0.0000
151 K A -2.3000
152 G A -2.0819
153 F A -1.2427
154 T A -1.1901
155 R A -2.3236
156 R A -1.5984
157 P A 0.0000
158 R A -1.1627
159 A A 0.0000
160 I A 0.0000
161 N A 0.0000
162 I A 0.0000
163 H A 0.0000
164 A A 0.0069
165 C A -0.1830
166 S A 0.0000
167 Y A 0.0000
168 G A 0.0000
169 L A 0.0000
170 S A -0.3527
171 S A 0.0000
172 V A -1.2530
173 D A 0.0000
174 S A 0.0000
175 A A 0.0000
176 P A 0.0000
177 F A 0.2093
178 G A -0.6319
179 L A 0.5212
180 T A 0.2814
181 I A 0.9587
182 I A 0.7270
183 P A 0.0000
184 D A -2.1556
185 G A -1.9036
186 T A -1.7473
187 A A -1.9285
188 E A -3.1834
189 S A -3.1334
190 R A -3.4110
191 E A -4.2766
192 K A -3.8433
193 Y A 0.0000
194 R A -3.9937
195 K A -3.9539
196 L A -2.4623
197 H A -1.8794
198 S A -2.2205
199 D A -2.6337
200 M A 0.0000
201 M A -1.1069
202 T A -1.0860
203 G A -1.4840
204 S A -1.6812
205 L A 0.0000
206 A A -1.2926
207 E A -1.9612
208 S A 0.0000
209 V A -1.0409
210 A A -1.1871
211 L A -1.0949
212 Q A 0.0000
213 K A -1.9158
214 K A -1.8847
215 V A -1.4612
216 L A 0.0000
217 T A -1.6090
218 E A -2.1405
219 L A -0.9053
220 G A -0.8301
221 A A 0.0000
222 T A -1.3102
223 N A -2.2481
224 M A -2.2558
225 D A -3.0406
226 E A -2.2459
227 V A 0.0000
228 E A -3.0261
229 G A -1.8182
230 R A -1.5128
231 N A 0.0000
232 P A 0.0000
233 L A 0.0000
234 D A -0.3771
235 V A 0.0000
236 I A 0.0000
237 A A 0.0000
238 T A 0.0000
239 T A 0.0000
240 A A 0.0000
241 D A -0.4025
242 V A 0.0000
243 T A 0.0000
244 L A 0.0000
245 Q A 0.0000
246 M A 0.0000
247 C A 0.0000
248 P A 0.0000
249 P A -0.7361
250 S A -0.7321
251 L A 0.0000
252 E A 0.0000
253 Y A 0.0000
254 R A -2.2511
255 R A -1.3185
256 S A -0.8915
257 D A -0.9342
258 I A -0.3867
259 H A -0.6001
260 P A -0.7355
261 K A -0.8956
262 V A 0.0000
263 R A -1.2879
264 F A -0.3633
265 I A 0.0000
266 G A 0.0000
267 A A 0.0000
268 L A 0.0000
269 P A -1.1770
270 P A -0.7012
271 R A -1.2028
272 A A -1.0082
273 P A -1.2264
274 Q A -1.8643
275 K A -2.0973
276 T A -1.0352
277 F A -0.5022
278 S A -0.3668
279 A A -0.1929
280 P A -0.1469
281 P A -0.4586
282 F A 0.0000
283 W A 0.0000
284 N A -1.6136
285 T A -1.1935
286 V A 0.0000
287 I A -0.7250
288 N A -1.6668
289 G A -1.6633
290 S A -1.4992
291 K A -2.5941
292 R A -2.0919
293 V A 0.0000
294 V A 0.0000
295 V A 0.0000
296 V A 0.0000
297 S A 0.0000
298 Q A 0.0000
299 G A 0.4600
300 T A 0.5948
301 V A 1.6716
302 A A 0.9741
303 V A 0.7810
304 R A -1.4120
305 Y A 0.0000
306 D A -2.2296
307 Q A -1.5939
308 L A 0.0000
309 L A 0.0000
310 V A -0.4026
311 P A -1.1781
312 A A 0.0000
313 M A 0.0000
314 H A -0.5557
315 A A 0.0000
316 L A 0.0000
317 A A -1.2412
318 D A -2.5792
319 R A -2.5900
320 D A -3.1470
321 D A -2.7159
322 I A 0.0000
323 V A 0.0000
324 V A 0.0000
325 V A 0.0000
326 A A 0.0000
327 I A 0.0000
328 L A 0.0000
329 G A 0.0000
330 Q A -1.2451
331 K A -2.2962
332 G A -1.8155
333 A A -1.4893
334 K A -2.0130
335 L A -0.8938
336 P A -1.1647
337 G A -1.2450
338 E A -1.3422
339 V A 0.2210
340 V A 1.8453
341 I A 1.8112
342 P A 0.6007
343 S A -0.2165
344 N A -0.9230
345 A A 0.0000
346 Y A 0.5775
347 T A 0.3029
348 V A -0.2529
349 D A -1.1399
350 Y A -0.0864
351 L A 0.0000
352 S A 0.0614
353 Y A 0.0636
354 D A 0.0000
355 A A 0.0000
356 M A 0.0000
357 L A 0.0000
358 P A 0.1967
359 Y A 0.4834
360 A A 0.0000
361 S A -0.4432
362 V A 0.0000
363 F A 0.0000
364 V A 0.0000
365 L A 0.0000
366 N A -0.4400
367 A A 0.0000
368 G A -0.7095
369 Y A -0.4450
370 G A -0.4585
371 G A -0.3229
372 F A 0.0000
373 M A 0.0000
374 H A -0.3388
375 G A 0.0000
376 I A 0.0000
377 V A 0.0000
378 N A 0.0000
379 G A 0.0000
380 V A 0.0000
381 P A 0.0000
382 M A 0.0000
383 V A 0.0000
384 L A 0.0000
385 A A 0.0000
386 G A 0.0000
387 G A -1.6154
388 S A -1.7303
389 E A -2.6841
390 D A -2.1176
391 K A -1.6115
392 P A -1.3557
393 E A 0.0000
394 V A 0.0000
395 A A 0.0000
396 N A 0.0000
397 R A 0.0000
398 G A 0.0000
399 E A -0.2142
400 F A 0.0827
401 A A 0.0000
402 G A -0.6971
403 V A 0.0000
404 G A 0.0000
405 I A -0.3075
406 N A 0.0000
407 L A 0.0000
408 R A -2.0107
409 T A -1.3349
410 G A -0.9633
411 T A -1.0830
412 P A 0.0000
413 S A -1.4502
414 Q A -2.2353
415 R A -2.9814
416 Q A -2.4786
417 I A 0.0000
418 R A -2.2783
419 Q A -2.3994
420 G A 0.0000
421 V A 0.0000
422 D A -1.6800
423 E A -1.5604
424 I A 0.0000
425 L A -1.0928
426 S A -0.9918
427 N A -1.6850
428 P A -2.0211
429 K A -2.7927
430 Y A -2.2843
431 K A -2.7864
432 R A -3.7652
433 R A -2.8906
434 V A 0.0000
435 K A -2.7462
436 E A -2.9082
437 I A 0.0000
438 Q A -1.8388
439 L A -1.3931
440 E A -2.4507
441 N A 0.0000
442 E A -3.0779
443 K A -3.0660
444 M A -2.2720
445 K A -3.2328
446 A A 0.0000
447 M A 0.0000
448 D A -2.4927
449 S A -1.7386
450 V A 0.0000
451 E A -1.6669
452 K A -1.6571
453 E A -1.0383
454 I A 0.0000
455 L A 0.0000
456 K A -0.8197
457 W A -0.5627
458 A A 0.0000
459 A A -0.2263
460 M A -0.2641
461 D A -2.0465
Download PDB file
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Automated mutations analysis

In the automated mutations mode, the server selects aggregation prone resides and each selected residue is mutated to glutamic acid, lysine, aspartic acid and arginine. 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
VR301A -1.458 -0.0176 View CSV PDB
VR86A -0.5605 -0.0225 View CSV PDB
VK301A -0.5426 -0.0208 View CSV PDB
VK86A -0.5237 -0.0202 View CSV PDB
VR340A -0.258 -0.022 View CSV PDB
VK340A -0.2681 -0.0188 View CSV PDB
YE67A -0.2155 -0.0115 View CSV PDB
YD67A -0.1438 -0.0127 View CSV PDB
IK341A 0.4101 -0.0145 View CSV PDB
IR341A 0.6372 -0.0142 View CSV PDB
AE302A -0.8336 0.0029 View CSV PDB
AD302A -1.3388 0.0048 View CSV PDB
 
Laboratory of Theory of Biopolymers 2018