Project name: 8b82512c158ab4a

Status: done

Started: 2026-04-08 14:38:29
Chain sequence(s) A: QVQLVQSGAEVKKPGSSVRVSCKASGGTFSSYAISWVRQAPGQGLEWMGGIIPIFGTANYAQKFQGRVTITADESTSTAYMELSSLRSEDTAVYYCARDPFLHYWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSCDKTHT
B: GGKLSWYHFRCSFVDCTHGGGSSGGSLSGRSDNHTPAGLTGPGGSEIELTQSPGTLSLSPGERATLSCRASQTISNNYLAWYQQKRGQAPRLLIYAASSRATGIPDRFSGTGSGTDFTLTISRLEPEDFAVYYCAQGELYPRQFGGGTKLEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC
input PDB
Selected Chain(s) A,B
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 all 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                                          (00:05:30)
[INFO]       AutoMutEv:Residue number 55 from chain A and a score of 2.503 (phenylalanine)         
                       selected for automated mutation                                             (00:05:33)
[INFO]       AutoMutEv:Residue number 54 from chain A and a score of 2.431 (isoleucine) selected   
                       for automated mutation                                                      (00:05:33)
[INFO]       AutoMutEv:Residue number 6 from chain B and a score of 1.688 (tryptophan) selected    
                       for automated mutation                                                      (00:05:33)
[INFO]       AutoMutEv:Residue number 7 from chain B and a score of 1.648 (tyrosine) selected for  
                       automated mutation                                                          (00:05:33)
[INFO]       AutoMutEv:Residue number 13 from chain B and a score of 1.647 (phenylalanine)         
                       selected for automated mutation                                             (00:05:33)
[INFO]       AutoMutEv:Residue number 9 from chain B and a score of 1.191 (phenylalanine) selected 
                       for automated mutation                                                      (00:05:33)
[INFO]       AutoMutEv:Mutating residue number 55 from chain A (phenylalanine) into methionine     (00:05:33)
[INFO]       AutoMutEv:Mutating residue number 55 from chain A (phenylalanine) into tyrosine       (00:05:33)
[INFO]       AutoMutEv:Mutating residue number 54 from chain A (isoleucine) into methionine        (00:05:33)
[INFO]       AutoMutEv:Mutating residue number 54 from chain A (isoleucine) into threonine         (00:05:43)
[INFO]       AutoMutEv:Mutating residue number 54 from chain A (isoleucine) into leucine           (00:05:47)
[INFO]       AutoMutEv:Mutating residue number 55 from chain A (phenylalanine) into tryptophan     (00:05:49)
[INFO]       AutoMutEv:Mutating residue number 6 from chain B (tryptophan) into arginine           (00:05:55)
[INFO]       AutoMutEv:Mutating residue number 7 from chain B (tyrosine) into cysteine             (00:05:57)
[INFO]       AutoMutEv:Mutating residue number 13 from chain B (phenylalanine) into methionine     (00:06:02)
[INFO]       AutoMutEv:Mutating residue number 7 from chain B (tyrosine) into tryptophan           (00:06:08)
[INFO]       AutoMutEv:Mutating residue number 7 from chain B (tyrosine) into histidine            (00:06:11)
[INFO]       AutoMutEv:Mutating residue number 13 from chain B (phenylalanine) into tryptophan     (00:06:13)
[INFO]       AutoMutEv:Mutating residue number 13 from chain B (phenylalanine) into tyrosine       (00:06:19)
[INFO]       AutoMutEv:Mutating residue number 9 from chain B (phenylalanine) into tryptophan      (00:06:26)
[INFO]       AutoMutEv:Mutating residue number 9 from chain B (phenylalanine) into methionine      (00:06:29)
[INFO]       AutoMutEv:Mutating residue number 9 from chain B (phenylalanine) into tyrosine        (00:06:37)
[INFO]       AutoMutEv:Effect of mutation residue number 55 from chain A (phenylalanine) into      
                       methionine: Energy difference: 0.6218 kcal/mol, Difference in average score 
                       from the base case: -0.0093                                                 (00:06:50)
[INFO]       AutoMutEv:Effect of mutation residue number 55 from chain A (phenylalanine) into      
                       tryptophan: Energy difference: 0.8827 kcal/mol, Difference in average score 
                       from the base case: -0.0050                                                 (00:06:50)
[INFO]       AutoMutEv:Effect of mutation residue number 55 from chain A (phenylalanine) into      
                       tyrosine: Energy difference: 0.4599 kcal/mol, Difference in average score   
                       from the base case: -0.0048                                                 (00:06:50)
[INFO]       AutoMutEv:Effect of mutation residue number 54 from chain A (isoleucine) into         
                       threonine: Energy difference: 0.4138 kcal/mol, Difference in average score  
                       from the base case: -0.0175                                                 (00:06:50)
[INFO]       AutoMutEv:Effect of mutation residue number 54 from chain A (isoleucine) into         
                       methionine: Energy difference: -0.6669 kcal/mol, Difference in average      
                       score from the base case: -0.0151                                           (00:06:50)
[INFO]       AutoMutEv:Effect of mutation residue number 54 from chain A (isoleucine) into         
                       leucine: Energy difference: 0.1716 kcal/mol, Difference in average score    
                       from the base case: -0.0041                                                 (00:06:50)
[INFO]       AutoMutEv:Effect of mutation residue number 6 from chain B (tryptophan) into          
                       arginine: Energy difference: 1.1762 kcal/mol, Difference in average score   
                       from the base case: -0.0193                                                 (00:06:50)
[INFO]       AutoMutEv:Effect of mutation residue number 7 from chain B (tyrosine) into histidine: 
                       Energy difference: 0.9303 kcal/mol, Difference in average score from the    
                       base case: -0.0150                                                          (00:06:50)
[INFO]       AutoMutEv:Effect of mutation residue number 7 from chain B (tyrosine) into cysteine:  
                       Energy difference: 1.7694 kcal/mol, Difference in average score from the    
                       base case: -0.0049                                                          (00:06:50)
[INFO]       AutoMutEv:Effect of mutation residue number 7 from chain B (tyrosine) into            
                       tryptophan: Energy difference: 0.7751 kcal/mol, Difference in average score 
                       from the base case: -0.0008                                                 (00:06:50)
[INFO]       AutoMutEv:Effect of mutation residue number 13 from chain B (phenylalanine) into      
                       methionine: Energy difference: 0.3977 kcal/mol, Difference in average score 
                       from the base case: -0.0036                                                 (00:06:50)
[INFO]       AutoMutEv:Effect of mutation residue number 13 from chain B (phenylalanine) into      
                       tryptophan: Energy difference: 0.6598 kcal/mol, Difference in average score 
                       from the base case: -0.0034                                                 (00:06:50)
[INFO]       AutoMutEv:Effect of mutation residue number 13 from chain B (phenylalanine) into      
                       tyrosine: Energy difference: 0.7834 kcal/mol, Difference in average score   
                       from the base case: -0.0045                                                 (00:06:50)
[INFO]       AutoMutEv:Effect of mutation residue number 9 from chain B (phenylalanine) into       
                       methionine: Energy difference: 0.1338 kcal/mol, Difference in average score 
                       from the base case: -0.0037                                                 (00:06:50)
[INFO]       AutoMutEv:Effect of mutation residue number 9 from chain B (phenylalanine) into       
                       tryptophan: Energy difference: -0.5552 kcal/mol, Difference in average      
                       score from the base case: -0.0055                                           (00:06:50)
[INFO]       AutoMutEv:Effect of mutation residue number 9 from chain B (phenylalanine) into       
                       tyrosine: Energy difference: 0.6662 kcal/mol, Difference in average score   
                       from the base case: -0.0046                                                 (00:06:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:59)
Show buried residues
Minimal score value
-3.5949
Maximal score value
2.503
Average score
-0.7132
Total score value
-344.4563
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 Q A -1.7604
2 V A 0.0000
3 Q A -1.4861
4 L A 0.0000
5 V A 0.8489
6 Q A 0.0000
7 S A -0.4116
8 G A -0.4740
9 A A -0.0186
10 E A -0.4275
11 V A 0.2466
12 K A -1.2579
13 K A -2.3142
14 P A -2.1822
15 G A -1.6455
16 S A -1.3006
17 S A -1.4829
18 V A 0.0000
19 R A -2.2899
20 V A 0.0000
21 S A -0.4827
22 C A 0.0000
23 K A -0.4628
24 A A 0.0000
25 S A -1.0555
26 G A -1.5083
27 G A -1.1813
28 T A -0.5189
29 F A 0.0000
30 S A 0.4677
31 S A 0.6941
32 Y A 0.5649
33 A A 0.0000
34 I A 0.0000
35 S A 0.0000
36 W A 0.0000
37 V A 0.0000
38 R A -0.3878
39 Q A -0.6281
40 A A -0.9801
41 P A -0.9819
42 G A -1.4039
43 Q A -1.7553
44 G A -1.1141
45 L A 0.0000
46 E A -0.7205
47 W A 0.0000
48 M A 0.0000
49 G A 0.0000
50 G A 0.0000
51 I A 0.0000
52 I A 0.0000
53 P A 0.0000
54 I A 2.4314
55 F A 2.5030
56 G A 0.7443
57 T A 0.4452
58 A A -0.0857
59 N A -0.6947
60 Y A -0.9719
61 A A 0.0000
62 Q A -2.4024
63 K A -2.5483
64 F A 0.0000
65 Q A -2.3588
66 G A -1.6104
67 R A -1.4681
68 V A 0.0000
69 T A -0.9426
70 I A 0.0000
71 T A -0.4620
72 A A -0.3326
73 D A -1.2089
74 E A -1.4093
75 S A -1.0560
76 T A -0.9097
77 S A -1.1119
78 T A 0.0000
79 A A 0.0000
80 Y A -0.6475
81 M A 0.0000
82 E A -1.7076
83 L A 0.0000
84 S A -1.2479
85 S A -1.2691
86 L A 0.0000
87 R A -3.1065
88 S A -2.3930
89 E A -2.5729
90 D A 0.0000
91 T A -0.8912
92 A A 0.0000
93 V A 0.3126
94 Y A 0.0000
95 Y A 0.0000
96 C A 0.0000
97 A A 0.0000
98 R A 0.0000
99 D A 0.0000
100 P A -0.0070
101 F A 0.0963
102 L A 0.0000
103 H A -0.3945
104 Y A -0.5486
105 W A -0.4546
106 G A 0.0000
107 Q A -1.1348
108 G A -0.4489
109 T A 0.0000
110 L A 0.3789
111 V A 0.0000
112 T A 0.0000
113 V A 0.0000
114 S A -1.2769
115 S A -0.9228
116 A A -0.5486
117 S A -0.5576
118 T A -0.5236
119 K A -1.1422
120 G A -1.3430
121 P A 0.0000
122 S A -0.3481
123 V A 0.0000
124 F A 0.0000
125 P A -1.0612
126 L A 0.0000
127 A A -1.2056
128 P A 0.0000
129 S A -1.1772
130 S A -1.0438
131 K A -1.5515
132 S A 0.0000
133 T A -0.9205
134 S A -0.8549
135 G A -0.8236
136 G A -0.8847
137 T A -0.6204
138 A A 0.0000
139 A A 0.0000
140 L A 0.0000
141 G A 0.0000
142 C A 0.0000
143 L A 0.0000
144 V A 0.0000
145 K A 0.0000
146 D A -0.3720
147 Y A 0.0000
148 F A 0.0000
149 P A 0.0000
150 E A -0.4664
151 P A -0.8571
152 V A -0.7630
153 T A -0.6619
154 V A -0.1851
155 S A -0.3971
156 W A 0.0000
157 N A -0.7183
158 S A -0.6386
159 G A -0.4860
160 A A -0.2195
161 L A 0.0278
162 T A -0.1497
163 S A -0.1600
164 G A -0.1820
165 V A 0.1986
166 H A -0.2715
167 T A 0.0392
168 F A 0.0000
169 P A -0.2412
170 A A 0.2195
171 V A 0.5394
172 L A 1.1799
173 Q A 0.3026
174 S A -0.0372
175 S A -0.1696
176 G A 0.0337
177 L A 0.1065
178 Y A 0.3808
179 S A 0.0000
180 L A 0.0000
181 S A 0.0000
182 S A 0.0000
183 V A 0.0000
184 V A 0.0000
185 T A -0.1114
186 V A 0.0000
187 P A -0.6081
188 S A -0.5660
189 S A -0.5657
190 S A -0.5368
191 L A -0.7430
192 G A -0.9270
193 T A -0.6519
194 Q A -1.0951
195 T A -1.0428
196 Y A 0.0000
197 I A -1.2088
198 C A 0.0000
199 N A -1.4557
200 V A 0.0000
201 N A -2.1263
202 H A 0.0000
203 K A -2.7786
204 P A -1.6258
205 S A -1.8157
206 N A -2.5928
207 T A -2.0984
208 K A -2.7481
209 V A -1.5521
210 D A -2.3588
211 K A -1.9950
212 K A -2.3789
213 V A 0.0000
214 E A -2.8379
215 P A -1.8621
216 K A -2.2810
217 S A -1.7155
218 C A -1.3027
219 D A -2.6709
220 K A -2.6880
221 T A -1.8438
222 H A -1.8907
223 T A -0.8400
1 G B -0.9261
2 G B -1.1056
3 K B -1.1706
4 L B 0.8113
5 S B 1.0075
6 W B 1.6878
7 Y B 1.6482
8 H B 0.4202
9 F B 1.1911
10 R B -0.0553
11 C B 0.7342
12 S B 0.6187
13 F B 1.6472
14 V B 1.1304
15 D B -0.6477
16 C B 0.0316
17 T B -0.7512
18 H B -1.4724
19 G B -1.2113
20 G B -1.2799
21 G B -1.1284
22 S B -0.8803
23 S B -0.8713
24 G B -0.7485
25 G B -0.5255
26 S B 0.0476
27 L B 0.7739
28 S B -0.3478
29 G B -1.3452
30 R B -2.7418
31 S B -2.6542
32 D B -3.4694
33 N B -2.9852
34 H B -2.3004
35 T B -1.3477
36 P B -0.6110
37 A B -0.0797
38 G B 0.1687
39 L B 1.1178
40 T B 0.2646
41 G B -0.1692
42 P B -0.5771
43 G B -1.1925
44 G B -1.2102
45 S B -1.2495
46 E B -1.6677
47 I B -1.5761
48 E B -2.4823
49 L B 0.0000
50 T B -1.5006
51 Q B 0.0000
52 S B -0.8015
53 P B -0.5083
54 G B -0.7445
55 T B -0.3912
56 L B -0.1573
57 S B -0.4509
58 L B -0.9508
59 S B -1.5717
60 P B -1.9895
61 G B -2.4472
62 E B -2.9426
63 R B -3.2748
64 A B 0.0000
65 T B -0.5485
66 L B 0.0000
67 S B -0.8891
68 C B 0.0000
69 R B -2.7534
70 A B -1.9795
71 S B -1.7535
72 Q B -1.5583
73 T B -1.0710
74 I B 0.0000
75 S B -1.2464
76 N B -1.7353
77 N B -1.2077
78 Y B -0.7551
79 L B 0.0000
80 A B 0.0000
81 W B 0.0000
82 Y B 0.0000
83 Q B 0.0000
84 Q B 0.0000
85 K B -2.3229
86 R B -2.9543
87 G B -2.2112
88 Q B -2.6446
89 A B -1.6458
90 P B 0.0000
91 R B -1.6585
92 L B 0.0000
93 L B 0.0000
94 I B 0.0000
95 Y B 0.0538
96 A B -0.4497
97 A B 0.0000
98 S B -0.5397
99 S B -0.5964
100 R B -1.4775
101 A B 0.0000
102 T B -0.6128
103 G B -0.9092
104 I B 0.0000
105 P B -1.3446
106 D B -2.4151
107 R B -2.0276
108 F B 0.0000
109 S B -0.9071
110 G B 0.0000
111 T B -0.5024
112 G B -0.9636
113 S B -1.1525
114 G B -1.1942
115 T B -1.5320
116 D B -1.9951
117 F B 0.0000
118 T B -0.6965
119 L B 0.0000
120 T B -0.7838
121 I B 0.0000
122 S B -2.4486
123 R B -3.5949
124 L B 0.0000
125 E B -2.6409
126 P B -1.6185
127 E B -2.2765
128 D B 0.0000
129 F B -0.5300
130 A B 0.0000
131 V B -0.2581
132 Y B 0.0000
133 Y B 0.0000
134 C B 0.0000
135 A B 0.0000
136 Q B 0.0000
137 G B -0.7511
138 E B -1.4398
139 L B -0.3899
140 Y B -0.1953
141 P B -0.5112
142 R B 0.0000
143 Q B -0.6896
144 F B 0.0000
145 G B 0.0000
146 G B -1.1085
147 G B -0.6535
148 T B 0.0000
149 K B -0.4837
150 L B 0.0000
151 E B 0.0000
152 I B -0.5514
153 K B -1.4154
154 R B -1.0256
155 T B -0.1623
156 V B 0.3207
157 A B -0.0075
158 A B -0.1144
159 P B 0.0000
160 S B -0.2117
161 V B 0.0000
162 F B 0.0000
163 I B 0.0000
164 F B 0.0000
165 P B -0.4628
166 P B -0.7595
167 S B -1.7022
168 D B -2.7720
169 E B -2.6466
170 Q B 0.0000
171 L B -2.1294
172 K B -2.7260
173 S B -1.6877
174 G B -1.2160
175 T B -0.9281
176 A B 0.0000
177 S B 0.0000
178 V B 0.0000
179 V B 0.0000
180 C B 0.0000
181 L B 0.0000
182 L B 0.0000
183 N B 0.0000
184 N B -0.8346
185 F B 0.0000
186 Y B 0.0000
187 P B -1.5505
188 R B -2.5115
189 E B -2.9787
190 A B -2.2060
191 K B -2.4248
192 V B -1.1060
193 Q B -0.7494
194 W B 0.0000
195 K B -0.7053
196 V B 0.0000
197 D B -1.9760
198 N B -1.6184
199 A B -0.4393
200 L B 0.3040
201 Q B -0.4778
202 S B -0.7321
203 G B -1.2434
204 N B -1.5317
205 S B -1.3666
206 Q B -1.2772
207 E B -1.4382
208 S B -0.7740
209 V B -0.6737
210 T B -1.0378
211 E B -2.1598
212 Q B -1.6239
213 D B -1.7807
214 S B -1.6208
215 K B -2.1704
216 D B -1.5637
217 S B 0.0000
218 T B 0.0000
219 Y B 0.0000
220 S B 0.0000
221 L B 0.0000
222 S B 0.0000
223 S B 0.0000
224 T B -0.6386
225 L B 0.0000
226 T B -0.6021
227 L B -0.7073
228 S B -0.9005
229 K B -1.8584
230 A B -1.6762
231 D B -2.2306
232 Y B 0.0000
233 E B -3.3101
234 K B -3.4853
235 H B -2.9277
236 K B -3.2580
237 V B -1.4559
238 Y B 0.0000
239 A B 0.0000
240 C B 0.0000
241 E B -0.6556
242 V B 0.0000
243 T B -1.2057
244 H B 0.0000
245 Q B -1.7064
246 G B -0.4221
247 L B -0.2081
248 S B -0.4359
249 S B -0.3844
250 P B -0.4842
251 V B 0.2354
252 T B -0.2311
253 K B -0.5737
254 S B -0.5981
255 F B 0.0000
256 N B -1.7667
257 R B -2.4013
258 G B -1.9344
259 E B -2.0460
260 C B -1.1728
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
IM54A -0.6669 -0.0151 View CSV PDB
FW9B -0.5552 -0.0055 View CSV PDB
IT54A 0.4138 -0.0175 View CSV PDB
FM9B 0.1338 -0.0037 View CSV PDB
WR6B 1.1762 -0.0193 View CSV PDB
YH7B 0.9303 -0.015 View CSV PDB
FM55A 0.6218 -0.0093 View CSV PDB
FY55A 0.4599 -0.0048 View CSV PDB
FM13B 0.3977 -0.0036 View CSV PDB
FY13B 0.7834 -0.0045 View CSV PDB
YC7B 1.7694 -0.0049 View CSV PDB