Project name: maltoamylase

Status: done

Started: 2025-03-03 08:34:22
Settings
Chain sequence(s) A: SSSASVKGDVIYQIIIDRFYDGDTTNNNPAKSYGLYDPTKSKWKMYWGGDLEGVRQKLPYLKQLGVTTIWLSPVLDNLDTLAGTDNTGYHGYWTRDFKQIEEHFGNWTTFDTLVNDAHQNGIKVIVDFVPNHSTPFKANDSTFAEGGALYNNGTYMGNYFDDATKGYFHHNGDISNWDDRYEAQWKNFTDPAGFSLADLSQENGTIAQYLTDAAVQLVAHGADGLRIDAVKHFNSGFSKSLADKLYQKKDIFLVGEWYGDDPGTANHLEKVRYANNSGVNVLDFDLNTVIRNVFGTFTQTMYDLNNMVNQTGNEYKYKENLITFIDNHDMSRFLSVNSNKANLHQALAFILTSRGTPSIYYGTEQYMAGGNDPYNRGMMPAFDTTTTAFKEVSTLAGLRRNNAAIQYGTTTQRWINNDVYIYERKFFNDVVLVAINRNTQSSYSISGLQTALPNGSYADYLSGLLGGNGISVSNGSVASFTLAPGAVSVWQYSTSASAPQIGSVAPNMGIPGNVVTIDGKGFGTTQGTVTFGGVTATVKSWTSNRIEVYVPNMAAGLTDVKVTAGGVSSNLYSYNILSGTQTSVVFTVKSAPPTNLGDKIYLTGNIPELGNWSTDTSGAVNNAQGPLLAPNYPDWFYVFSVPAGKTIQFKFFIKRADGTIQWENGSNHVATTPTGATGNITVTWQN
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                                          (00:06:02)
[INFO]       Auto_mut: Residue number 669 from chain A and a score of 1.419 (valine) selected for  
                       automated muatation                                                         (00:06:09)
[INFO]       Auto_mut: Residue number 33 from chain A and a score of 0.774 (tyrosine) selected for 
                       automated muatation                                                         (00:06:09)
[INFO]       Auto_mut: Residue number 567 from chain A and a score of 0.771 (valine) selected for  
                       automated muatation                                                         (00:06:09)
[INFO]       Auto_mut: Residue number 268 from chain A and a score of 0.674 (leucine) selected for 
                       automated muatation                                                         (00:06:09)
[INFO]       Auto_mut: Residue number 596 from chain A and a score of 0.584 (leucine) selected for 
                       automated muatation                                                         (00:06:09)
[INFO]       Auto_mut: Residue number 670 from chain A and a score of 0.497 (alanine) selected for 
                       automated muatation                                                         (00:06:09)
[INFO]       Auto_mut: Mutating residue number 669 from chain A (valine) into glutamic acid        (00:06:09)
[INFO]       Auto_mut: Mutating residue number 669 from chain A (valine) into aspartic acid        (00:06:09)
[INFO]       Auto_mut: Mutating residue number 33 from chain A (tyrosine) into glutamic acid       (00:06:09)
[INFO]       Auto_mut: Mutating residue number 669 from chain A (valine) into arginine             (00:09:25)
[INFO]       Auto_mut: Mutating residue number 33 from chain A (tyrosine) into lysine              (00:09:39)
[INFO]       Auto_mut: Mutating residue number 669 from chain A (valine) into lysine               (00:09:42)
[INFO]       Auto_mut: Mutating residue number 33 from chain A (tyrosine) into aspartic acid       (00:12:53)
[INFO]       Auto_mut: Mutating residue number 567 from chain A (valine) into glutamic acid        (00:12:59)
[INFO]       Auto_mut: Mutating residue number 567 from chain A (valine) into aspartic acid        (00:13:15)
[INFO]       Auto_mut: Mutating residue number 567 from chain A (valine) into lysine               (00:16:02)
[INFO]       Auto_mut: Mutating residue number 33 from chain A (tyrosine) into arginine            (00:16:07)
[INFO]       Auto_mut: Mutating residue number 567 from chain A (valine) into arginine             (00:16:21)
[INFO]       Auto_mut: Mutating residue number 268 from chain A (leucine) into glutamic acid       (00:19:31)
[INFO]       Auto_mut: Mutating residue number 268 from chain A (leucine) into aspartic acid       (00:19:35)
[INFO]       Auto_mut: Mutating residue number 596 from chain A (leucine) into glutamic acid       (00:19:47)
[INFO]       Auto_mut: Mutating residue number 596 from chain A (leucine) into lysine              (00:23:08)
[INFO]       Auto_mut: Mutating residue number 268 from chain A (leucine) into lysine              (00:23:15)
[INFO]       Auto_mut: Mutating residue number 268 from chain A (leucine) into arginine            (00:23:22)
[INFO]       Auto_mut: Mutating residue number 596 from chain A (leucine) into aspartic acid       (00:26:29)
[INFO]       Auto_mut: Mutating residue number 670 from chain A (alanine) into glutamic acid       (00:27:14)
[INFO]       Auto_mut: Mutating residue number 670 from chain A (alanine) into aspartic acid       (00:27:26)
[INFO]       Auto_mut: Mutating residue number 596 from chain A (leucine) into arginine            (00:29:48)
[INFO]       Auto_mut: Mutating residue number 670 from chain A (alanine) into arginine            (00:30:31)
[INFO]       Auto_mut: Mutating residue number 670 from chain A (alanine) into lysine              (00:30:35)
[INFO]       Auto_mut: Effect of mutation residue number 669 from chain A (valine) into glutamic   
                       acid: Energy difference: 0.2334 kcal/mol, Difference in average score from  
                       the base case: -0.0190                                                      (00:33:46)
[INFO]       Auto_mut: Effect of mutation residue number 669 from chain A (valine) into lysine:    
                       Energy difference: -0.0308 kcal/mol, Difference in average score from the   
                       base case: -0.0186                                                          (00:33:46)
[INFO]       Auto_mut: Effect of mutation residue number 669 from chain A (valine) into aspartic   
                       acid: Energy difference: 1.0015 kcal/mol, Difference in average score from  
                       the base case: -0.0156                                                      (00:33:46)
[INFO]       Auto_mut: Effect of mutation residue number 669 from chain A (valine) into arginine:  
                       Energy difference: -0.9875 kcal/mol, Difference in average score from the   
                       base case: -0.0153                                                          (00:33:46)
[INFO]       Auto_mut: Effect of mutation residue number 33 from chain A (tyrosine) into glutamic  
                       acid: Energy difference: 0.0593 kcal/mol, Difference in average score from  
                       the base case: -0.0179                                                      (00:33:46)
[INFO]       Auto_mut: Effect of mutation residue number 33 from chain A (tyrosine) into lysine:   
                       Energy difference: 0.2957 kcal/mol, Difference in average score from the    
                       base case: -0.0169                                                          (00:33:46)
[INFO]       Auto_mut: Effect of mutation residue number 33 from chain A (tyrosine) into aspartic  
                       acid: Energy difference: -0.0703 kcal/mol, Difference in average score from 
                       the base case: -0.0189                                                      (00:33:46)
[INFO]       Auto_mut: Effect of mutation residue number 33 from chain A (tyrosine) into arginine: 
                       Energy difference: -0.0557 kcal/mol, Difference in average score from the   
                       base case: -0.0210                                                          (00:33:46)
[INFO]       Auto_mut: Effect of mutation residue number 567 from chain A (valine) into glutamic   
                       acid: Energy difference: -0.0390 kcal/mol, Difference in average score from 
                       the base case: -0.0146                                                      (00:33:46)
[INFO]       Auto_mut: Effect of mutation residue number 567 from chain A (valine) into lysine:    
                       Energy difference: -0.5897 kcal/mol, Difference in average score from the   
                       base case: -0.0148                                                          (00:33:46)
[INFO]       Auto_mut: Effect of mutation residue number 567 from chain A (valine) into aspartic   
                       acid: Energy difference: 0.1712 kcal/mol, Difference in average score from  
                       the base case: -0.0143                                                      (00:33:46)
[INFO]       Auto_mut: Effect of mutation residue number 567 from chain A (valine) into arginine:  
                       Energy difference: -0.2578 kcal/mol, Difference in average score from the   
                       base case: -0.0164                                                          (00:33:46)
[INFO]       Auto_mut: Effect of mutation residue number 268 from chain A (leucine) into glutamic  
                       acid: Energy difference: 0.4327 kcal/mol, Difference in average score from  
                       the base case: -0.0189                                                      (00:33:46)
[INFO]       Auto_mut: Effect of mutation residue number 268 from chain A (leucine) into lysine:   
                       Energy difference: 0.1640 kcal/mol, Difference in average score from the    
                       base case: -0.0127                                                          (00:33:46)
[INFO]       Auto_mut: Effect of mutation residue number 268 from chain A (leucine) into aspartic  
                       acid: Energy difference: 0.2474 kcal/mol, Difference in average score from  
                       the base case: -0.0186                                                      (00:33:46)
[INFO]       Auto_mut: Effect of mutation residue number 268 from chain A (leucine) into arginine: 
                       Energy difference: 0.3427 kcal/mol, Difference in average score from the    
                       base case: -0.0177                                                          (00:33:46)
[INFO]       Auto_mut: Effect of mutation residue number 596 from chain A (leucine) into glutamic  
                       acid: Energy difference: -0.1585 kcal/mol, Difference in average score from 
                       the base case: -0.0141                                                      (00:33:46)
[INFO]       Auto_mut: Effect of mutation residue number 596 from chain A (leucine) into lysine:   
                       Energy difference: -0.3056 kcal/mol, Difference in average score from the   
                       base case: -0.0137                                                          (00:33:46)
[INFO]       Auto_mut: Effect of mutation residue number 596 from chain A (leucine) into aspartic  
                       acid: Energy difference: -0.0402 kcal/mol, Difference in average score from 
                       the base case: -0.0140                                                      (00:33:46)
[INFO]       Auto_mut: Effect of mutation residue number 596 from chain A (leucine) into arginine: 
                       Energy difference: -0.1215 kcal/mol, Difference in average score from the   
                       base case: -0.0142                                                          (00:33:47)
[INFO]       Auto_mut: Effect of mutation residue number 670 from chain A (alanine) into glutamic  
                       acid: Energy difference: 0.1123 kcal/mol, Difference in average score from  
                       the base case: -0.0052                                                      (00:33:47)
[INFO]       Auto_mut: Effect of mutation residue number 670 from chain A (alanine) into lysine:   
                       Energy difference: -0.7059 kcal/mol, Difference in average score from the   
                       base case: -0.0080                                                          (00:33:47)
[INFO]       Auto_mut: Effect of mutation residue number 670 from chain A (alanine) into aspartic  
                       acid: Energy difference: 0.5342 kcal/mol, Difference in average score from  
                       the base case: -0.0038                                                      (00:33:47)
[INFO]       Auto_mut: Effect of mutation residue number 670 from chain A (alanine) into arginine: 
                       Energy difference: -1.1113 kcal/mol, Difference in average score from the   
                       base case: -0.0078                                                          (00:33:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:34:04)
Show buried residues
Minimal score value
-2.6322
Maximal score value
1.4187
Average score
-0.3922
Total score value
-269.0204
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 S A -0.3037
2 S A -0.3360
3 S A 0.0000
4 A A 0.0000
5 S A -0.1874
6 V A 0.0000
7 K A 0.0000
8 G A -1.2068
9 D A -0.7772
10 V A 0.0000
11 I A 0.0000
12 Y A 0.0000
13 Q A 0.0000
14 I A 0.0000
15 I A 0.0000
16 I A 0.0000
17 D A 0.0000
18 R A 0.0000
19 F A 0.0000
20 Y A -0.0791
21 D A -0.6685
22 G A -0.9392
23 D A -1.0933
24 T A -0.7703
25 T A -0.6470
26 N A -0.9356
27 N A 0.0000
28 N A -0.3541
29 P A -0.3632
30 A A -0.2549
31 K A -0.9485
32 S A 0.0000
33 Y A 0.7738
34 G A 0.1351
35 L A 0.0000
36 Y A -0.2575
37 D A 0.0000
38 P A -0.7548
39 T A -0.9227
40 K A -1.5868
41 S A -1.3143
42 K A -1.7281
43 W A -0.9903
44 K A -1.2035
45 M A 0.0000
46 Y A 0.0000
47 W A 0.0000
48 G A 0.0000
49 G A 0.0000
50 D A 0.0000
51 L A 0.0000
52 E A -0.9224
53 G A 0.0000
54 V A 0.0000
55 R A -1.1813
56 Q A -1.2589
57 K A -0.9427
58 L A 0.0000
59 P A -1.4796
60 Y A 0.0000
61 L A 0.0000
62 K A -2.5529
63 Q A -2.3280
64 L A 0.0000
65 G A -1.5095
66 V A 0.0000
67 T A -1.0247
68 T A 0.0000
69 I A 0.0000
70 W A 0.0000
71 L A 0.0000
72 S A 0.0000
73 P A 0.0000
74 V A 0.0000
75 L A 0.0000
76 D A 0.0000
77 N A 0.0000
78 L A 0.0000
79 D A -0.2374
80 T A 0.1396
81 L A 0.2724
82 A A 0.0000
83 G A -0.3860
84 T A -0.6572
85 D A -1.0814
86 N A 0.0000
87 T A 0.0000
88 G A 0.0000
89 Y A 0.0000
90 H A 0.0000
91 G A 0.0000
92 Y A 0.1130
93 W A 0.0000
94 T A 0.0000
95 R A -0.4408
96 D A 0.0000
97 F A 0.0000
98 K A -1.3263
99 Q A -1.2968
100 I A 0.0000
101 E A 0.0000
102 E A -0.9405
103 H A 0.0000
104 F A 0.0000
105 G A -0.9952
106 N A -1.4584
107 W A -0.7610
108 T A -0.6090
109 T A -0.8635
110 F A 0.0000
111 D A -1.1737
112 T A -1.1837
113 L A 0.0000
114 V A 0.0000
115 N A -2.3277
116 D A -2.1087
117 A A 0.0000
118 H A -1.8837
119 Q A -2.1734
120 N A -1.8916
121 G A -1.5189
122 I A 0.0000
123 K A -0.8441
124 V A 0.0000
125 I A 0.0000
126 V A 0.0000
127 D A 0.0000
128 F A 0.0000
129 V A 0.0000
130 P A 0.0000
131 N A 0.0000
132 H A 0.0000
133 S A 0.0000
134 T A 0.0000
135 P A 0.0000
136 F A 0.0000
137 K A -1.7529
138 A A -1.5076
139 N A -2.0154
140 D A -1.9522
141 S A -1.0242
142 T A -0.7207
143 F A -0.5660
144 A A -0.2336
145 E A -0.3301
146 G A 0.0000
147 G A 0.0000
148 A A 0.0000
149 L A 0.0000
150 Y A -0.3331
151 N A -1.1492
152 N A -1.8027
153 G A -1.1165
154 T A -0.3662
155 Y A 0.4641
156 M A 0.0616
157 G A 0.0000
158 N A -0.0978
159 Y A -0.1123
160 F A -0.0202
161 D A -0.7266
162 D A 0.0000
163 A A -0.3598
164 T A -0.4801
165 K A -0.7365
166 G A -0.6781
167 Y A -0.4026
168 F A 0.0000
169 H A 0.0000
170 H A -1.3248
171 N A -1.6299
172 G A -1.6358
173 D A -2.0285
174 I A 0.0000
175 S A -1.4929
176 N A -2.1703
177 W A -1.3805
178 D A -2.4150
179 D A -1.9450
180 R A 0.0000
181 Y A -0.5346
182 E A -1.3316
183 A A 0.0000
184 Q A 0.0000
185 W A 0.0000
186 K A -1.3253
187 N A 0.0000
188 F A 0.0496
189 T A -0.4406
190 D A -0.4490
191 P A -0.5191
192 A A -0.4221
193 G A -0.6873
194 F A 0.0000
195 S A 0.0000
196 L A 0.0000
197 A A 0.0000
198 D A 0.0000
199 L A 0.0000
200 S A 0.0000
201 Q A 0.0000
202 E A -0.5964
203 N A -0.6432
204 G A -0.6960
205 T A -0.5887
206 I A 0.0000
207 A A 0.0000
208 Q A -1.1888
209 Y A 0.0000
210 L A 0.0000
211 T A 0.0000
212 D A -1.3372
213 A A 0.0000
214 A A 0.0000
215 V A -0.7579
216 Q A -0.8271
217 L A 0.0000
218 V A 0.0000
219 A A -0.5646
220 H A -0.6094
221 G A -0.7510
222 A A 0.0000
223 D A 0.0000
224 G A 0.0000
225 L A 0.0000
226 R A 0.0000
227 I A 0.0000
228 D A 0.0000
229 A A 0.0000
230 V A 0.0000
231 K A -0.3604
232 H A 0.0000
233 F A 0.0000
234 N A 0.0000
235 S A -0.1447
236 G A 0.0000
237 F A 0.0000
238 S A 0.0000
239 K A 0.0000
240 S A 0.0000
241 L A 0.0000
242 A A 0.0000
243 D A 0.0000
244 K A -0.8963
245 L A 0.0000
246 Y A 0.0000
247 Q A -1.4138
248 K A -1.9521
249 K A -1.3901
250 D A 0.0000
251 I A 0.0000
252 F A 0.0000
253 L A 0.0000
254 V A 0.0000
255 G A 0.0000
256 E A -0.0883
257 W A 0.0000
258 Y A 0.2164
259 G A -0.0887
260 D A -0.5357
261 D A -0.4179
262 P A -0.4799
263 G A -0.4838
264 T A -0.4843
265 A A -0.4406
266 N A -0.5428
267 H A 0.0000
268 L A 0.6738
269 E A 0.0646
270 K A 0.0000
271 V A 0.0000
272 R A 0.0000
273 Y A 0.0000
274 A A 0.0000
275 N A 0.0000
276 N A -0.3622
277 S A 0.0000
278 G A -0.1566
279 V A 0.0000
280 N A -0.2617
281 V A 0.0000
282 L A 0.0000
283 D A 0.0000
284 F A 0.0000
285 D A 0.0000
286 L A 0.0000
287 N A 0.0000
288 T A -0.2705
289 V A 0.0000
290 I A 0.0000
291 R A -0.2455
292 N A -0.3109
293 V A 0.0000
294 F A 0.0000
295 G A 0.0000
296 T A 0.1909
297 F A 0.4101
298 T A -0.0599
299 Q A -0.5849
300 T A -0.6696
301 M A 0.0000
302 Y A -0.2089
303 D A -1.0822
304 L A 0.0000
305 N A 0.0000
306 N A -1.8706
307 M A -1.3421
308 V A 0.0000
309 N A -2.4375
310 Q A -2.1643
311 T A 0.0000
312 G A -1.9027
313 N A -2.2512
314 E A -1.5147
315 Y A 0.0000
316 K A -1.3777
317 Y A -0.7004
318 K A -1.0080
319 E A -0.6141
320 N A 0.0000
321 L A 0.0000
322 I A 0.0000
323 T A 0.0000
324 F A 0.0000
325 I A 0.0000
326 D A 0.0000
327 N A 0.0000
328 H A 0.0000
329 D A -1.2753
330 M A -0.9026
331 S A -0.7530
332 R A 0.0000
333 F A 0.0000
334 L A -0.2328
335 S A -0.2400
336 V A 0.2426
337 N A -0.3200
338 S A -0.7104
339 N A -1.1839
340 K A -1.4750
341 A A -0.8358
342 N A 0.0000
343 L A 0.0000
344 H A 0.0000
345 Q A 0.0000
346 A A 0.0000
347 L A 0.0000
348 A A 0.0000
349 F A 0.0000
350 I A 0.0000
351 L A 0.0000
352 T A 0.0000
353 S A 0.0000
354 R A 0.0000
355 G A 0.0000
356 T A 0.0000
357 P A 0.0000
358 S A 0.0000
359 I A 0.0000
360 Y A 0.0000
361 Y A 0.0000
362 G A 0.0000
363 T A 0.0000
364 E A 0.0000
365 Q A -0.2269
366 Y A -0.0623
367 M A 0.0000
368 A A 0.2059
369 G A -0.1518
370 G A -0.7538
371 N A -1.8366
372 D A -1.8309
373 P A -0.9791
374 Y A 0.1376
375 N A 0.0000
376 R A 0.0000
377 G A 0.0341
378 M A 0.0588
379 M A 0.0000
380 P A -0.1911
381 A A -0.1698
382 F A -0.2710
383 D A -0.9646
384 T A -1.0242
385 T A -0.7586
386 T A -0.6743
387 T A -0.5915
388 A A 0.0000
389 F A 0.0000
390 K A -1.6655
391 E A 0.0000
392 V A 0.0000
393 S A -1.1515
394 T A -0.5283
395 L A 0.0000
396 A A 0.0000
397 G A -1.1858
398 L A 0.0000
399 R A 0.0000
400 R A -2.6322
401 N A -2.2597
402 N A 0.0000
403 A A 0.0000
404 A A 0.0000
405 I A 0.0000
406 Q A -0.7968
407 Y A -0.1124
408 G A 0.0000
409 T A -0.2161
410 T A -0.5660
411 T A -0.6942
412 Q A -1.1069
413 R A -0.9360
414 W A -0.3456
415 I A -0.0438
416 N A -0.5263
417 N A -1.2847
418 D A -0.6946
419 V A 0.0000
420 Y A 0.0000
421 I A 0.0000
422 Y A 0.0000
423 E A 0.0000
424 R A 0.0000
425 K A -0.6815
426 F A 0.0000
427 F A 0.2504
428 N A -0.9056
429 D A 0.0000
430 V A 0.0000
431 V A 0.0000
432 L A 0.0000
433 V A 0.0000
434 A A 0.0000
435 I A 0.0000
436 N A 0.0000
437 R A 0.0000
438 N A -0.8095
439 T A -1.0479
440 Q A -1.4067
441 S A -0.8205
442 S A -0.4904
443 Y A -0.0010
444 S A -0.1670
445 I A 0.0000
446 S A -0.6260
447 G A -0.9436
448 L A 0.0000
449 Q A -1.7013
450 T A 0.0000
451 A A -0.8597
452 L A 0.0000
453 P A -1.2395
454 N A -1.9609
455 G A -1.2010
456 S A -0.7101
457 Y A -0.3165
458 A A -0.2514
459 D A 0.0000
460 Y A 0.2528
461 L A 0.0000
462 S A -0.1554
463 G A -0.2287
464 L A 0.1223
465 L A 0.1029
466 G A -0.2797
467 G A -0.3596
468 N A -0.5100
469 G A -0.5946
470 I A 0.0000
471 S A -0.6485
472 V A 0.0000
473 S A -1.6501
474 N A -2.0262
475 G A -1.5203
476 S A -1.4757
477 V A 0.0000
478 A A -0.3940
479 S A -0.3561
480 F A -0.0830
481 T A -0.1373
482 L A 0.0000
483 A A -0.4064
484 P A -0.7187
485 G A 0.0000
486 A A 0.0000
487 V A 0.0000
488 S A 0.0000
489 V A 0.0000
490 W A 0.0000
491 Q A -0.0808
492 Y A 0.0020
493 S A -0.4431
494 T A -0.2910
495 S A -0.5456
496 A A -0.5357
497 S A -0.3438
498 A A -0.1336
499 P A 0.0000
500 Q A 0.0000
501 I A 0.0000
502 G A -0.1594
503 S A 0.0000
504 V A 0.0000
505 A A 0.0000
506 P A 0.0000
507 N A 0.0000
508 M A 0.0000
509 G A 0.0000
510 I A -0.0976
511 P A -0.5026
512 G A -0.5243
513 N A 0.0000
514 V A -0.2381
515 V A 0.0000
516 T A 0.0000
517 I A 0.0000
518 D A -0.9001
519 G A 0.0000
520 K A -0.8834
521 G A -0.8110
522 F A 0.0000
523 G A -1.0428
524 T A -0.7430
525 T A -0.8740
526 Q A -1.3764
527 G A -0.7784
528 T A -0.5081
529 V A 0.0000
530 T A -0.3548
531 F A 0.0000
532 G A -0.8431
533 G A -0.6585
534 V A 0.0556
535 T A 0.0420
536 A A 0.0000
537 T A -0.0884
538 V A -0.4769
539 K A -1.1491
540 S A -0.9219
541 W A -1.0150
542 T A -1.0276
543 S A -1.2135
544 N A -1.6961
545 R A -1.4226
546 I A 0.0000
547 E A -0.5988
548 V A 0.0000
549 Y A 0.0301
550 V A 0.0000
551 P A -0.3638
552 N A -1.0902
553 M A -0.3084
554 A A 0.0053
555 A A 0.1004
556 G A -0.0132
557 L A 0.3312
558 T A -0.4376
559 D A -1.3660
560 V A 0.0000
561 K A -0.6933
562 V A 0.0000
563 T A -0.2854
564 A A -0.4174
565 G A -0.5701
566 G A -0.1441
567 V A 0.7710
568 S A 0.2003
569 S A 0.0000
570 N A -0.3092
571 L A 0.2052
572 Y A -0.0360
573 S A -0.3368
574 Y A 0.0000
575 N A 0.0000
576 I A 0.0000
577 L A 0.0000
578 S A -0.0814
579 G A -0.1992
580 T A -0.2400
581 Q A 0.0000
582 T A 0.0000
583 S A 0.0000
584 V A 0.0000
585 V A -0.3518
586 F A 0.0000
587 T A -0.2910
588 V A 0.0000
589 K A -0.8925
590 S A -0.8420
591 A A 0.0000
592 P A -0.5364
593 P A -0.4764
594 T A -0.5947
595 N A -0.8255
596 L A 0.5837
597 G A -0.6039
598 D A 0.0000
599 K A -0.8200
600 I A 0.0000
601 Y A -0.2763
602 L A 0.0000
603 T A 0.0000
604 G A 0.0000
605 N A -1.2082
606 I A -0.6423
607 P A -0.4191
608 E A 0.0000
609 L A 0.0000
610 G A 0.0000
611 N A -1.4211
612 W A -0.7406
613 S A -0.8186
614 T A -0.6321
615 D A -1.2709
616 T A 0.0000
617 S A -0.3451
618 G A -0.3280
619 A A -0.4288
620 V A -0.1186
621 N A -0.4344
622 N A 0.0000
623 A A 0.0000
624 Q A -0.3884
625 G A -0.2563
626 P A -0.3153
627 L A 0.0000
628 L A 0.0000
629 A A -0.2220
630 P A -0.5415
631 N A -1.0831
632 Y A -0.0144
633 P A -0.3162
634 D A -0.6270
635 W A 0.0000
636 F A 0.0120
637 Y A 0.0000
638 V A 0.0000
639 F A 0.0000
640 S A 0.0000
641 V A 0.0000
642 P A 0.0000
643 A A -0.6145
644 G A -0.8991
645 K A -1.1468
646 T A -0.4121
647 I A 0.0000
648 Q A -0.2772
649 F A 0.0000
650 K A -0.3668
651 F A 0.0000
652 F A 0.0000
653 I A 0.0000
654 K A -1.1895
655 R A -1.4261
656 A A -1.3106
657 D A -2.0884
658 G A -1.5157
659 T A -0.7398
660 I A -0.2029
661 Q A -0.3870
662 W A -0.3048
663 E A 0.0000
664 N A -2.0760
665 G A -1.5765
666 S A -0.8357
667 N A -0.6679
668 H A 0.0000
669 V A 1.4187
670 A A 0.4966
671 T A -0.1974
672 T A 0.0000
673 P A -0.7471
674 T A -0.6023
675 G A -0.7299
676 A A -0.6306
677 T A -0.7291
678 G A -0.8815
679 N A -1.2758
680 I A 0.0000
681 T A -0.3532
682 V A -0.0274
683 T A -0.5622
684 W A 0.0000
685 Q A -1.6021
686 N A -1.8967
Download PDB file
View in 3Dmol
Play the video

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
VR669A -0.9875 -0.0153 View CSV PDB
VK567A -0.5897 -0.0148 View CSV PDB
AR670A -1.1113 -0.0078 View CSV PDB
VR567A -0.2578 -0.0164 View CSV PDB
YR33A -0.0557 -0.021 View CSV PDB
LK596A -0.3056 -0.0137 View CSV PDB
YD33A -0.0703 -0.0189 View CSV PDB
VK669A -0.0308 -0.0186 View CSV PDB
AK670A -0.7059 -0.008 View CSV PDB
LE596A -0.1585 -0.0141 View CSV PDB
LK268A 0.164 -0.0127 View CSV PDB
LD268A 0.2474 -0.0186 View CSV PDB
 
Laboratory of Theory of Biopolymers 2018