Project name: 1d4de4a631db1ee

Status: done

Started: 2026-06-16 15:41:28
Settings
Chain sequence(s) A: SMPLGVVTNSTLEVTEIDQLVCKDHLASTDQLKSVGLNLEGSGVSTDIPSATKRWGFRSGVPPKVVSYEAGEWAENCYNLEIKKPDGSECLPPPPDGVRGFPRCRYVHKAQGTGPCPGDYAFHKDGAFFLYDRLASTVIYRGVNFAEGVIAFLILAKPKETYYATSYLEYEIENFGAQHSTTLFKIDNNTFVRLDRPHTPQFLFQLNDTIHLHQQLSNTTGRLIWTLDANINADIGE
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]                                                (00:00:05)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:05)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:05)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:05)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:05)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:37)
[INFO]       Auto_mut: Residue number 212 from chain A and a score of 1.688 (tyrosine) selected    
                       for automated muatation                                                     (00:02:39)
[INFO]       Auto_mut: Residue number 213 from chain A and a score of 1.649 (tyrosine) selected    
                       for automated muatation                                                     (00:02:39)
[INFO]       Auto_mut: Residue number 52 from chain A and a score of 1.562 (valine) selected for   
                       automated muatation                                                         (00:02:39)
[INFO]       Auto_mut: Residue number 180 from chain A and a score of 1.469 (valine) selected for  
                       automated muatation                                                         (00:02:39)
[INFO]       Auto_mut: Residue number 183 from chain A and a score of 1.356 (phenylalanine)        
                       selected for automated muatation                                            (00:02:39)
[INFO]       Auto_mut: Residue number 275 from chain A and a score of 1.322 (tryptophan) selected  
                       for automated muatation                                                     (00:02:39)
[INFO]       Auto_mut: Mutating residue number 212 from chain A (tyrosine) into glutamic acid      (00:02:39)
[INFO]       Auto_mut: Mutating residue number 212 from chain A (tyrosine) into aspartic acid      (00:02:39)
[INFO]       Auto_mut: Mutating residue number 213 from chain A (tyrosine) into glutamic acid      (00:02:39)
[INFO]       Auto_mut: Mutating residue number 212 from chain A (tyrosine) into arginine           (00:03:46)
[INFO]       Auto_mut: Mutating residue number 212 from chain A (tyrosine) into lysine             (00:03:50)
[INFO]       Auto_mut: Mutating residue number 213 from chain A (tyrosine) into lysine             (00:03:54)
[INFO]       Auto_mut: Mutating residue number 213 from chain A (tyrosine) into aspartic acid      (00:04:59)
[INFO]       Auto_mut: Mutating residue number 52 from chain A (valine) into glutamic acid         (00:05:03)
[INFO]       Auto_mut: Mutating residue number 52 from chain A (valine) into aspartic acid         (00:05:21)
[INFO]       Auto_mut: Mutating residue number 52 from chain A (valine) into lysine                (00:06:15)
[INFO]       Auto_mut: Mutating residue number 213 from chain A (tyrosine) into arginine           (00:06:16)
[INFO]       Auto_mut: Mutating residue number 52 from chain A (valine) into arginine              (00:06:34)
[INFO]       Auto_mut: Mutating residue number 180 from chain A (valine) into glutamic acid        (00:07:39)
[INFO]       Auto_mut: Mutating residue number 180 from chain A (valine) into aspartic acid        (00:07:44)
[INFO]       Auto_mut: Mutating residue number 183 from chain A (phenylalanine) into glutamic acid 
                       Mutating residue number 183 from chain A (phenylalanine) into glutamic acid (00:07:50)
[INFO]       Auto_mut: Mutating residue number 180 from chain A (valine) into lysine               (00:08:46)
[INFO]       Auto_mut: Mutating residue number 180 from chain A (valine) into arginine             (00:08:51)
[INFO]       Auto_mut: Mutating residue number 183 from chain A (phenylalanine) into lysine        (00:09:01)
[INFO]       Auto_mut: Mutating residue number 183 from chain A (phenylalanine) into aspartic acid 
                       Mutating residue number 183 from chain A (phenylalanine) into aspartic acid (00:10:10)
[INFO]       Auto_mut: Mutating residue number 275 from chain A (tryptophan) into glutamic acid    (00:10:10)
[INFO]       Auto_mut: Mutating residue number 275 from chain A (tryptophan) into aspartic acid    (00:10:25)
[INFO]       Auto_mut: Mutating residue number 183 from chain A (phenylalanine) into arginine      (00:11:18)
[INFO]       Auto_mut: Mutating residue number 275 from chain A (tryptophan) into lysine           (00:11:19)
[INFO]       Auto_mut: Mutating residue number 275 from chain A (tryptophan) into arginine         (00:11:31)
[INFO]       Auto_mut: Effect of mutation residue number 212 from chain A (tyrosine) into glutamic 
                       acid: Energy difference: -0.0060 kcal/mol, Difference in average score from 
                       the base case: -0.0232                                                      (00:12:41)
[INFO]       Auto_mut: Effect of mutation residue number 212 from chain A (tyrosine) into lysine:  
                       Energy difference: 0.3275 kcal/mol, Difference in average score from the    
                       base case: -0.0200                                                          (00:12:41)
[INFO]       Auto_mut: Effect of mutation residue number 212 from chain A (tyrosine) into aspartic 
                       acid: Energy difference: 0.0440 kcal/mol, Difference in average score from  
                       the base case: -0.0338                                                      (00:12:41)
[INFO]       Auto_mut: Effect of mutation residue number 212 from chain A (tyrosine) into          
                       arginine: Energy difference: 0.3289 kcal/mol, Difference in average score   
                       from the base case: -0.0298                                                 (00:12:41)
[INFO]       Auto_mut: Effect of mutation residue number 213 from chain A (tyrosine) into glutamic 
                       acid: Energy difference: -0.6789 kcal/mol, Difference in average score from 
                       the base case: -0.0428                                                      (00:12:41)
[INFO]       Auto_mut: Effect of mutation residue number 213 from chain A (tyrosine) into lysine:  
                       Energy difference: 0.1454 kcal/mol, Difference in average score from the    
                       base case: -0.0416                                                          (00:12:41)
[INFO]       Auto_mut: Effect of mutation residue number 213 from chain A (tyrosine) into aspartic 
                       acid: Energy difference: -1.1929 kcal/mol, Difference in average score from 
                       the base case: -0.0403                                                      (00:12:41)
[INFO]       Auto_mut: Effect of mutation residue number 213 from chain A (tyrosine) into          
                       arginine: Energy difference: 0.3597 kcal/mol, Difference in average score   
                       from the base case: -0.0407                                                 (00:12:41)
[INFO]       Auto_mut: Effect of mutation residue number 52 from chain A (valine) into glutamic    
                       acid: Energy difference: -0.6946 kcal/mol, Difference in average score from 
                       the base case: -0.0459                                                      (00:12:41)
[INFO]       Auto_mut: Effect of mutation residue number 52 from chain A (valine) into lysine:     
                       Energy difference: -0.2329 kcal/mol, Difference in average score from the   
                       base case: -0.0474                                                          (00:12:41)
[INFO]       Auto_mut: Effect of mutation residue number 52 from chain A (valine) into aspartic    
                       acid: Energy difference: -1.4213 kcal/mol, Difference in average score from 
                       the base case: -0.0455                                                      (00:12:41)
[INFO]       Auto_mut: Effect of mutation residue number 52 from chain A (valine) into arginine:   
                       Energy difference: -0.3025 kcal/mol, Difference in average score from the   
                       base case: -0.0519                                                          (00:12:41)
[INFO]       Auto_mut: Effect of mutation residue number 180 from chain A (valine) into glutamic   
                       acid: Energy difference: -0.1681 kcal/mol, Difference in average score from 
                       the base case: -0.0293                                                      (00:12:41)
[INFO]       Auto_mut: Effect of mutation residue number 180 from chain A (valine) into lysine:    
                       Energy difference: -0.5994 kcal/mol, Difference in average score from the   
                       base case: -0.0212                                                          (00:12:41)
[INFO]       Auto_mut: Effect of mutation residue number 180 from chain A (valine) into aspartic   
                       acid: Energy difference: 0.2280 kcal/mol, Difference in average score from  
                       the base case: -0.0238                                                      (00:12:41)
[INFO]       Auto_mut: Effect of mutation residue number 180 from chain A (valine) into arginine:  
                       Energy difference: -0.5757 kcal/mol, Difference in average score from the   
                       base case: -0.0156                                                          (00:12:41)
[INFO]       Auto_mut: Effect of mutation residue number 183 from chain A (phenylalanine) into     
                       glutamic acid: Energy difference: 1.4783 kcal/mol, Difference in average    
                       score from the base case: -0.0213                                           (00:12:41)
[INFO]       Auto_mut: Effect of mutation residue number 183 from chain A (phenylalanine) into     
                       lysine: Energy difference: -0.1427 kcal/mol, Difference in average score    
                       from the base case: -0.0252                                                 (00:12:41)
[INFO]       Auto_mut: Effect of mutation residue number 183 from chain A (phenylalanine) into     
                       aspartic acid: Energy difference: 1.5171 kcal/mol, Difference in average    
                       score from the base case: -0.0080                                           (00:12:41)
[INFO]       Auto_mut: Effect of mutation residue number 183 from chain A (phenylalanine) into     
                       arginine: Energy difference: -0.3349 kcal/mol, Difference in average score  
                       from the base case: -0.0228                                                 (00:12:41)
[INFO]       Auto_mut: Effect of mutation residue number 275 from chain A (tryptophan) into        
                       glutamic acid: Energy difference: -0.2372 kcal/mol, Difference in average   
                       score from the base case: -0.0384                                           (00:12:41)
[INFO]       Auto_mut: Effect of mutation residue number 275 from chain A (tryptophan) into        
                       lysine: Energy difference: 0.2790 kcal/mol, Difference in average score     
                       from the base case: -0.0384                                                 (00:12:41)
[INFO]       Auto_mut: Effect of mutation residue number 275 from chain A (tryptophan) into        
                       aspartic acid: Energy difference: 0.0702 kcal/mol, Difference in average    
                       score from the base case: -0.0381                                           (00:12:41)
[INFO]       Auto_mut: Effect of mutation residue number 275 from chain A (tryptophan) into        
                       arginine: Energy difference: -0.2103 kcal/mol, Difference in average score  
                       from the base case: -0.0366                                                 (00:12:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:12:46)
Show buried residues
Minimal score value
-3.3776
Maximal score value
1.6883
Average score
-0.7637
Total score value
-180.9969
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
32 S A -0.1832
33 M A 0.6903
34 P A 0.7721
35 L A 0.0000
36 G A 0.8502
37 V A 0.0000
38 V A -0.1906
39 T A -1.0940
40 N A -1.7112
41 S A -0.9444
42 T A -0.1488
43 L A 0.9024
44 E A -0.1654
45 V A 1.1432
46 T A 0.2874
47 E A -0.1628
48 I A 0.8224
49 D A -1.2162
50 Q A -0.9058
51 L A 0.7079
52 V A 1.5619
53 C A 0.3547
54 K A -1.5979
55 D A -1.6144
56 H A -1.5635
57 L A -0.0402
58 A A -0.2376
59 S A -0.4075
60 T A -0.5053
61 D A -1.5604
62 Q A 0.0000
63 L A 0.4394
64 K A -0.4349
65 S A -0.2665
66 V A -0.2068
67 G A 0.0000
68 L A 0.6748
69 N A -0.0056
70 L A 0.1569
71 E A -1.1273
72 G A -1.2929
73 S A -0.6087
74 G A -0.8191
75 V A -0.2501
76 S A -0.4411
77 T A -0.9315
78 D A -0.5481
79 I A 0.0000
80 P A -1.0614
81 S A -0.9961
82 A A 0.0000
83 T A 0.0000
84 K A -2.4147
85 R A -2.0241
86 W A 0.0000
87 G A -1.2661
88 F A -1.3058
89 R A -2.3053
90 S A -1.7412
91 G A -1.0613
92 V A -0.7055
93 P A -0.9327
94 P A -0.7269
95 K A -0.6884
96 V A 0.9657
97 V A 1.2229
98 S A -0.1683
99 Y A 0.0000
100 E A -2.3112
101 A A -1.4886
102 G A -1.1863
103 E A -1.1437
104 W A -0.8451
105 A A 0.0000
106 E A -2.3413
107 N A 0.0000
108 C A 0.0000
109 Y A 0.0000
110 N A -1.1780
111 L A 0.0000
112 E A -2.8660
113 I A 0.0000
114 K A -2.6062
115 K A -2.0808
116 P A -1.8119
117 D A -2.5789
118 G A -1.9580
119 S A -1.8079
120 E A -2.2482
121 C A -1.4992
122 L A 0.0000
123 P A -0.8555
124 P A -1.0093
125 P A -1.2661
126 P A -1.4835
127 D A -2.3157
128 G A -1.8262
129 V A -1.7114
130 R A -2.6004
131 G A -1.7075
132 F A 0.0000
133 P A -1.5842
134 R A -1.7332
135 C A 0.0000
136 R A -1.1571
137 Y A -0.7507
138 V A 0.0000
139 H A 0.0000
140 K A -1.5937
141 A A 0.0000
142 Q A -2.6883
143 G A 0.0000
144 T A -2.0282
145 G A 0.0000
146 P A -1.0021
147 C A -1.0804
148 P A -1.0806
149 G A -1.8701
150 D A -2.2313
151 Y A -1.0427
152 A A 0.0000
153 F A -0.9149
154 H A 0.0000
155 K A -2.9513
156 D A -2.7982
157 G A -1.6489
158 A A -0.4911
159 F A 0.4603
160 F A 0.0000
161 L A 0.0000
162 Y A 0.0000
163 D A -2.2034
164 R A -2.5034
165 L A -0.6530
166 A A 0.0000
167 S A 0.0000
168 T A 0.1424
169 V A 0.0000
170 I A 0.0000
171 Y A 0.0000
172 R A -1.4172
173 G A -1.5412
174 V A 0.0000
175 N A -1.0991
176 F A 0.0000
177 A A 0.0000
178 E A 0.0000
179 G A 0.0000
180 V A 1.4689
181 I A 1.1991
182 A A 1.0026
183 F A 1.3564
184 L A 1.0297
185 I A 0.0000
186 L A -0.9047
187 A A -1.4928
188 K A -2.5693
189 P A -2.5919
190 K A -3.3776
191 E A -3.0787
192 T A -1.6951
212 Y A 1.6883
213 Y A 1.6489
214 A A 0.5822
215 T A -0.1740
216 S A 0.5226
217 Y A 0.9442
218 L A 0.0000
219 E A -1.1654
220 Y A 0.0000
221 E A -2.0953
222 I A 0.0000
223 E A -2.3701
224 N A -1.9023
225 F A -1.4384
226 G A -1.2228
227 A A -1.5674
228 Q A -2.1448
229 H A -2.1107
230 S A -1.9681
231 T A -1.6187
232 T A 0.0000
233 L A 0.0000
234 F A 0.0000
235 K A -1.0754
236 I A -0.7714
237 D A -1.3490
238 N A -1.7893
239 N A -1.6494
240 T A 0.0000
241 F A -0.2497
242 V A 0.0000
243 R A -0.8487
244 L A -1.2669
245 D A -2.2708
246 R A -2.1884
247 P A -1.4858
248 H A -1.2921
249 T A -0.7695
250 P A -0.3939
251 Q A -0.6425
252 F A 0.1475
253 L A 0.0000
254 F A -0.0088
255 Q A -1.2404
256 L A -0.7606
257 N A -1.1241
258 D A -1.9599
259 T A -1.1677
260 I A -1.1225
261 H A -1.0472
262 L A 0.0520
263 H A -1.2525
264 Q A -1.4966
265 Q A -1.1053
266 L A -1.1353
267 S A -1.4291
268 N A -1.9650
269 T A -1.1456
270 T A -0.8881
271 G A -0.9497
272 R A -0.9428
273 L A -0.0416
274 I A 0.8798
275 W A 1.3218
276 T A 0.6967
277 L A 0.3820
278 D A -1.1889
279 A A -1.1120
280 N A -1.4913
281 I A -1.4200
282 N A -1.6583
283 A A -1.3848
284 D A -1.3793
285 I A 0.3392
286 G A -1.0083
287 E A -2.0863
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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
VD52A -1.4213 -0.0455 View CSV PDB
YD213A -1.1929 -0.0403 View CSV PDB
VE52A -0.6946 -0.0459 View CSV PDB
YE213A -0.6789 -0.0428 View CSV PDB
WE275A -0.2372 -0.0384 View CSV PDB
WR275A -0.2103 -0.0366 View CSV PDB
VK180A -0.5994 -0.0212 View CSV PDB
VE180A -0.1681 -0.0293 View CSV PDB
FR183A -0.3349 -0.0228 View CSV PDB
FK183A -0.1427 -0.0252 View CSV PDB
YE212A -0.006 -0.0232 View CSV PDB
YD212A 0.044 -0.0338 View CSV PDB
 
Laboratory of Theory of Biopolymers 2018