Project name: 154a88cade85d3

Status: done

Started: 2026-03-11 01:05:40
Chain sequence(s) A: MEENLKGLYAALLVPFDENGQVKEEGLKAIAKNAIENEELDGLYVNGSSGENFLINTEQKKQIFKIAKEAVGDDVKMIAQIGSLDLNEAIELGKYATELGYDALSAVTPFYYPLSFEEIKQYYFDLIEATQNKMIIYSIPDLTGVNIDVDQFGELFNHEKIIGVKYTAPNFFLLERLRKAYPDKLIFSGFDEMLIQAVISGVDGAIGSTYNVNGKRSRQIFELAQQGKVDEAYQVQHETNDIIAKILELGLYPTLKEILKYRGIDSGLPKRPFAPFNEENRAALDELVNKYNL
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                                          (00:06:14)
[INFO]       AutoMutEv:Residue number 111 from chain A and a score of 2.332 (tyrosine) selected    
                       for automated mutation                                                      (00:06:16)
[INFO]       AutoMutEv:Residue number 112 from chain A and a score of 2.130 (tyrosine) selected    
                       for automated mutation                                                      (00:06:16)
[INFO]       AutoMutEv:Residue number 110 from chain A and a score of 1.715 (phenylalanine)        
                       selected for automated mutation                                             (00:06:16)
[INFO]       AutoMutEv:Residue number 199 from chain A and a score of 1.405 (isoleucine) selected  
                       for automated mutation                                                      (00:06:16)
[INFO]       AutoMutEv:Residue number 172 from chain A and a score of 1.244 (phenylalanine)        
                       selected for automated mutation                                             (00:06:16)
[INFO]       AutoMutEv:Residue number 53 from chain A and a score of 0.904 (phenylalanine)         
                       selected for automated mutation                                             (00:06:16)
[INFO]       AutoMutEv:Mutating residue number 111 from chain A (tyrosine) into histidine          (00:06:16)
[INFO]       AutoMutEv:Mutating residue number 112 from chain A (tyrosine) into cysteine           (00:06:16)
[INFO]       AutoMutEv:Mutating residue number 111 from chain A (tyrosine) into tryptophan         (00:06:16)
[INFO]       AutoMutEv:Mutating residue number 112 from chain A (tyrosine) into tryptophan         (00:06:28)
[INFO]       AutoMutEv:Mutating residue number 112 from chain A (tyrosine) into histidine          (00:06:31)
[INFO]       AutoMutEv:Mutating residue number 111 from chain A (tyrosine) into cysteine           (00:06:31)
[INFO]       AutoMutEv:Mutating residue number 110 from chain A (phenylalanine) into methionine    (00:06:40)
[INFO]       AutoMutEv:Mutating residue number 110 from chain A (phenylalanine) into tyrosine      (00:06:41)
[INFO]       AutoMutEv:Mutating residue number 199 from chain A (isoleucine) into methionine       (00:06:46)
[INFO]       AutoMutEv:Mutating residue number 110 from chain A (phenylalanine) into tryptophan    (00:06:52)
[INFO]       AutoMutEv:Mutating residue number 199 from chain A (isoleucine) into threonine        (00:06:52)
[INFO]       AutoMutEv:Mutating residue number 172 from chain A (phenylalanine) into methionine    (00:07:02)
[INFO]       AutoMutEv:Mutating residue number 199 from chain A (isoleucine) into leucine          (00:07:03)
[INFO]       AutoMutEv:Mutating residue number 172 from chain A (phenylalanine) into tyrosine      (00:07:05)
[INFO]       AutoMutEv:Mutating residue number 172 from chain A (phenylalanine) into tryptophan    (00:07:13)
[INFO]       AutoMutEv:Mutating residue number 53 from chain A (phenylalanine) into methionine     (00:07:15)
[INFO]       AutoMutEv:Mutating residue number 53 from chain A (phenylalanine) into tryptophan     (00:07:16)
[INFO]       AutoMutEv:Mutating residue number 53 from chain A (phenylalanine) into tyrosine       (00:07:27)
[INFO]       AutoMutEv:Effect of mutation residue number 111 from chain A (tyrosine) into          
                       histidine: Energy difference: 0.6888 kcal/mol, Difference in average score  
                       from the base case: -0.0301                                                 (00:07:39)
[INFO]       AutoMutEv:Effect of mutation residue number 111 from chain A (tyrosine) into          
                       cysteine: Energy difference: 1.1260 kcal/mol, Difference in average score   
                       from the base case: -0.0080                                                 (00:07:39)
[INFO]       AutoMutEv:Effect of mutation residue number 111 from chain A (tyrosine) into          
                       tryptophan: Energy difference: -0.0667 kcal/mol, Difference in average      
                       score from the base case: -0.0164                                           (00:07:39)
[INFO]       AutoMutEv:Effect of mutation residue number 112 from chain A (tyrosine) into          
                       histidine: Energy difference: 1.0251 kcal/mol, Difference in average score  
                       from the base case: -0.0314                                                 (00:07:39)
[INFO]       AutoMutEv:Effect of mutation residue number 112 from chain A (tyrosine) into          
                       cysteine: Energy difference: 1.2067 kcal/mol, Difference in average score   
                       from the base case: -0.0144                                                 (00:07:39)
[INFO]       AutoMutEv:Effect of mutation residue number 112 from chain A (tyrosine) into          
                       tryptophan: Energy difference: 0.0554 kcal/mol, Difference in average score 
                       from the base case: -0.0021                                                 (00:07:39)
[INFO]       AutoMutEv:Effect of mutation residue number 110 from chain A (phenylalanine) into     
                       methionine: Energy difference: 0.3837 kcal/mol, Difference in average score 
                       from the base case: -0.0004                                                 (00:07:39)
[INFO]       AutoMutEv:Effect of mutation residue number 110 from chain A (phenylalanine) into     
                       tryptophan: Energy difference: -0.8133 kcal/mol, Difference in average      
                       score from the base case: -0.0041                                           (00:07:39)
[INFO]       AutoMutEv:Effect of mutation residue number 110 from chain A (phenylalanine) into     
                       tyrosine: Energy difference: 0.2372 kcal/mol, Difference in average score   
                       from the base case: -0.0035                                                 (00:07:39)
[INFO]       AutoMutEv:Effect of mutation residue number 199 from chain A (isoleucine) into        
                       threonine: Energy difference: 1.1470 kcal/mol, Difference in average score  
                       from the base case: -0.0152                                                 (00:07:39)
[INFO]       AutoMutEv:Effect of mutation residue number 199 from chain A (isoleucine) into        
                       methionine: Energy difference: -0.2950 kcal/mol, Difference in average      
                       score from the base case: -0.0124                                           (00:07:39)
[INFO]       AutoMutEv:Effect of mutation residue number 199 from chain A (isoleucine) into        
                       leucine: Energy difference: -0.6248 kcal/mol, Difference in average score   
                       from the base case: -0.0073                                                 (00:07:39)
[INFO]       AutoMutEv:Effect of mutation residue number 172 from chain A (phenylalanine) into     
                       methionine: Energy difference: 0.1267 kcal/mol, Difference in average score 
                       from the base case: -0.0132                                                 (00:07:39)
[INFO]       AutoMutEv:Effect of mutation residue number 172 from chain A (phenylalanine) into     
                       tryptophan: Energy difference: -0.2125 kcal/mol, Difference in average      
                       score from the base case: -0.0039                                           (00:07:39)
[INFO]       AutoMutEv:Effect of mutation residue number 172 from chain A (phenylalanine) into     
                       tyrosine: Energy difference: 0.2023 kcal/mol, Difference in average score   
                       from the base case: -0.0042                                                 (00:07:39)
[INFO]       AutoMutEv:Effect of mutation residue number 53 from chain A (phenylalanine) into      
                       methionine: Energy difference: 0.3268 kcal/mol, Difference in average score 
                       from the base case: -0.0038                                                 (00:07:39)
[INFO]       AutoMutEv:Effect of mutation residue number 53 from chain A (phenylalanine) into      
                       tryptophan: Energy difference: 0.0549 kcal/mol, Difference in average score 
                       from the base case: -0.0066                                                 (00:07:39)
[INFO]       AutoMutEv:Effect of mutation residue number 53 from chain A (phenylalanine) into      
                       tyrosine: Energy difference: 0.5150 kcal/mol, Difference in average score   
                       from the base case: -0.0037                                                 (00:07:39)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:45)
Show buried residues
Minimal score value
-3.4854
Maximal score value
2.3321
Average score
-0.8681
Total score value
-254.3427
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 -1.2227
2 E A -1.9343
3 E A -2.8925
4 N A -2.5867
5 L A 0.0000
6 K A -1.7519
7 G A -0.9779
8 L A 0.0000
9 Y A 0.0000
10 A A 0.0000
11 A A 0.0000
12 L A 0.0000
13 L A 0.0000
14 V A 0.0000
15 P A 0.0000
16 F A 0.0000
17 D A -2.1204
18 E A -3.1054
19 N A -2.9183
20 G A -2.3840
21 Q A -2.2640
22 V A -1.7040
23 K A -2.0325
24 E A -2.6131
25 E A -2.8998
26 G A 0.0000
27 L A 0.0000
28 K A -2.3139
29 A A -1.5159
30 I A 0.0000
31 A A 0.0000
32 K A -1.7845
33 N A 0.0000
34 A A 0.0000
35 I A -1.8261
36 E A -2.9669
37 N A -2.7405
38 E A 0.0000
39 E A -3.2337
40 L A 0.0000
41 D A -1.5708
42 G A 0.0000
43 L A 0.0000
44 Y A 0.0000
45 V A 0.0000
46 N A 0.0000
47 G A 0.0000
48 S A 0.3614
49 S A 0.0000
50 G A 0.0000
51 E A 0.0000
52 N A 0.0000
53 F A 0.9037
54 L A 0.2990
55 I A 0.0000
56 N A -1.7813
57 T A -1.9660
58 E A -2.5572
59 Q A -1.9534
60 K A 0.0000
61 K A -1.7584
62 Q A -1.6720
63 I A 0.0000
64 F A 0.0000
65 K A -1.4816
66 I A 0.0000
67 A A 0.0000
68 K A -1.7282
69 E A -2.4229
70 A A -1.9427
71 V A -1.7050
72 G A -2.1502
73 D A -3.1820
74 D A -2.7962
75 V A 0.0000
76 K A -1.6405
77 M A 0.0000
78 I A 0.0000
79 A A 0.0000
80 Q A 0.0000
81 I A 0.0000
82 G A 0.0000
83 S A -0.0719
84 L A 0.4488
85 D A -1.4743
86 L A -0.9622
87 N A -1.8376
88 E A -1.6764
89 A A 0.0000
90 I A -1.3801
91 E A -1.9333
92 L A 0.0000
93 G A 0.0000
94 K A -1.8117
95 Y A -1.2843
96 A A 0.0000
97 T A -1.7311
98 E A -1.9752
99 L A -1.3781
100 G A -1.5110
101 Y A 0.0000
102 D A -1.3796
103 A A 0.0000
104 L A 0.0000
105 S A 0.0000
106 A A 0.0000
107 V A 0.0000
108 T A 0.0000
109 P A 0.0000
110 F A 1.7153
111 Y A 2.3321
112 Y A 2.1296
113 P A 0.7718
114 L A 0.2660
115 S A -0.9540
116 F A -1.6944
117 E A -3.1270
118 E A -2.9799
119 I A 0.0000
120 K A -2.3465
121 Q A -2.3733
122 Y A 0.0000
123 Y A 0.0000
124 F A -1.3289
125 D A -1.5151
126 L A 0.0000
127 I A 0.0000
128 E A -2.3233
129 A A -1.6956
130 T A 0.0000
131 Q A -2.2250
132 N A -1.7129
133 K A -1.7158
134 M A 0.0000
135 I A 0.0000
136 I A 0.0000
137 Y A 0.0000
138 S A 0.0000
139 I A -0.2204
140 P A -0.8393
141 D A -1.3552
142 L A 0.6990
143 T A 0.4022
144 G A -0.3658
145 V A -0.3848
146 N A -1.7913
147 I A 0.0000
148 D A -2.3887
149 V A 0.0000
150 D A -2.8753
151 Q A -2.6417
152 F A 0.0000
153 G A -2.1454
154 E A -2.9173
155 L A 0.0000
156 F A 0.0000
157 N A -2.4975
158 H A -2.0631
159 E A -2.6056
160 K A -2.2616
161 I A 0.0000
162 I A 0.0000
163 G A 0.0000
164 V A 0.0000
165 K A 0.0000
166 Y A 0.0000
167 T A 0.0000
168 A A -0.5397
169 P A -0.3213
170 N A 0.0103
171 F A 0.6182
172 F A 1.2442
173 L A 0.0000
174 L A 0.0000
175 E A -1.3728
176 R A -2.1796
177 L A 0.0000
178 R A -1.9798
179 K A -2.7686
180 A A -1.8132
181 Y A -1.4297
182 P A -1.5901
183 D A -2.2461
184 K A -1.4429
185 L A 0.0000
186 I A 0.0000
187 F A 0.0000
188 S A 0.0000
189 G A 0.0009
190 F A 0.0213
191 D A 0.0000
192 E A -0.9293
193 M A -0.2075
194 L A 0.0000
195 I A 0.0000
196 Q A 0.5520
197 A A 0.0000
198 V A 0.0000
199 I A 1.4046
200 S A 0.3460
201 G A -0.3101
202 V A 0.0000
203 D A 0.0000
204 G A 0.0000
205 A A 0.0000
206 I A 0.0000
207 G A 0.0000
208 S A 0.0747
209 T A 0.0000
210 Y A 0.0000
211 N A 0.0000
212 V A 0.0000
213 N A 0.0000
214 G A 0.0000
215 K A -2.7454
216 R A -1.7751
217 S A 0.0000
218 R A -2.1370
219 Q A -2.3224
220 I A 0.0000
221 F A -1.3703
222 E A -2.8734
223 L A -2.4533
224 A A 0.0000
225 Q A -2.2482
226 Q A -2.5591
227 G A -2.0493
228 K A -2.5775
229 V A -1.4905
230 D A -2.5746
231 E A -2.7998
232 A A 0.0000
233 Y A -1.2873
234 Q A -2.1910
235 V A -1.7150
236 Q A 0.0000
237 H A -1.9948
238 E A -2.1071
239 T A 0.0000
240 N A -1.9929
241 D A -2.2816
242 I A 0.0000
243 I A 0.0000
244 A A -0.8522
245 K A -1.1420
246 I A 0.0000
247 L A 0.4763
248 E A -1.3473
249 L A 0.0000
250 G A -0.1867
251 L A 0.4488
252 Y A 0.5861
253 P A 0.0969
254 T A 0.0000
255 L A 0.0000
256 K A 0.0000
257 E A 0.0000
258 I A 0.0000
259 L A 0.0000
260 K A -1.2137
261 Y A -0.3411
262 R A -0.9869
263 G A -1.1289
264 I A 0.0000
265 D A -2.1655
266 S A 0.0000
267 G A -0.9197
268 L A -0.9048
269 P A 0.0000
270 K A -1.5153
271 R A -2.0768
272 P A -0.9066
273 F A 0.0540
274 A A -0.2847
275 P A -0.9087
276 F A 0.0000
277 N A -2.7559
278 E A -3.4854
279 E A -3.3124
280 N A -2.6460
281 R A -2.4204
282 A A -1.5868
283 A A -1.5734
284 L A 0.0000
285 D A -2.1774
286 E A -3.2255
287 L A 0.0000
288 V A 0.0000
289 N A -3.2887
290 K A -3.3398
291 Y A 0.0000
292 N A -2.3311
293 L A -1.0570
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
IM199A -0.295 -0.0124 View CSV PDB
YW111A -0.0667 -0.0164 View CSV PDB
IL199A -0.6248 -0.0073 View CSV PDB
FW110A -0.8133 -0.0041 View CSV PDB
FW172A -0.2125 -0.0039 View CSV PDB
FW53A 0.0549 -0.0066 View CSV PDB
FM172A 0.1267 -0.0132 View CSV PDB
YH111A 0.6888 -0.0301 View CSV PDB
YW112A 0.0554 -0.0021 View CSV PDB
YH112A 1.0251 -0.0314 View CSV PDB
FY110A 0.2372 -0.0035 View CSV PDB
FM53A 0.3268 -0.0038 View CSV PDB