Project name: c5f033cab671d01

Status: done

Started: 2026-03-06 09:59:28
Chain sequence(s) A: QVQLVQSGGGVVQPGRSLRLSCKASGYTFTRYTMHWVRQAPGKGLEWIGYINPSRGYTNYNQKVKDRFTISRDNSKNTAFLQMDSLRPEDTGVYFCARYYDDHYSLDYWGQGTPVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSC
B: DIQMTQSPSSLSASVGDRVTITCSASSSVSYMNWYQQTPGKAPKRWIYDTSKLASGVPSRFSGSGSGTDYTFTISSLQPEDIATYYCQQWSSNPFTFGQGTKLQITRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:06:43)
[INFO]       AutoMut:  Residue number 176 from chain A and a score of 1.139 (leucine) selected for 
                       automated mutation                                                          (00:06:48)
[INFO]       AutoMut:  Residue number 109 from chain B and a score of 0.771 (valine) selected for  
                       automated mutation                                                          (00:06:48)
[INFO]       AutoMut:  Residue number 153 from chain B and a score of 0.760 (leucine) selected for 
                       automated mutation                                                          (00:06:48)
[INFO]       AutoMut:  Residue number 175 from chain A and a score of 0.584 (valine) selected for  
                       automated mutation                                                          (00:06:48)
[INFO]       AutoMut:  Residue number 182 from chain A and a score of 0.417 (tyrosine) selected    
                       for automated mutation                                                      (00:06:48)
[INFO]       AutoMut:  Residue number 5 from chain A and a score of 0.322 (valine) selected for    
                       automated mutation                                                          (00:06:48)
[INFO]       AutoMut:  Mutating residue number 176 from chain A (leucine) into glutamic acid       (00:06:48)
[INFO]       AutoMut:  Mutating residue number 176 from chain A (leucine) into aspartic acid       (00:06:48)
[INFO]       AutoMut:  Mutating residue number 109 from chain B (valine) into glutamic acid        (00:06:48)
[INFO]       AutoMut:  Mutating residue number 176 from chain A (leucine) into lysine              (00:07:09)
[INFO]       AutoMut:  Mutating residue number 109 from chain B (valine) into lysine               (00:07:11)
[INFO]       AutoMut:  Mutating residue number 176 from chain A (leucine) into arginine            (00:07:15)
[INFO]       AutoMut:  Mutating residue number 109 from chain B (valine) into aspartic acid        (00:07:41)
[INFO]       AutoMut:  Mutating residue number 153 from chain B (leucine) into glutamic acid       (00:07:42)
[INFO]       AutoMut:  Mutating residue number 153 from chain B (leucine) into aspartic acid       (00:07:47)
[INFO]       AutoMut:  Mutating residue number 109 from chain B (valine) into arginine             (00:08:03)
[INFO]       AutoMut:  Mutating residue number 153 from chain B (leucine) into lysine              (00:08:05)
[INFO]       AutoMut:  Mutating residue number 153 from chain B (leucine) into arginine            (00:08:23)
[INFO]       AutoMut:  Mutating residue number 175 from chain A (valine) into glutamic acid        (00:08:28)
[INFO]       AutoMut:  Mutating residue number 175 from chain A (valine) into lysine               (00:08:56)
[INFO]       AutoMut:  Mutating residue number 175 from chain A (valine) into aspartic acid        (00:09:08)
[INFO]       AutoMut:  Mutating residue number 182 from chain A (tyrosine) into glutamic acid      (00:09:13)
[INFO]       AutoMut:  Mutating residue number 182 from chain A (tyrosine) into aspartic acid      (00:09:27)
[INFO]       AutoMut:  Mutating residue number 175 from chain A (valine) into arginine             (00:09:29)
[INFO]       AutoMut:  Mutating residue number 182 from chain A (tyrosine) into lysine             (00:09:41)
[INFO]       AutoMut:  Mutating residue number 182 from chain A (tyrosine) into arginine           (00:09:53)
[INFO]       AutoMut:  Mutating residue number 5 from chain A (valine) into glutamic acid          (00:09:58)
[INFO]       AutoMut:  Mutating residue number 5 from chain A (valine) into aspartic acid          (00:10:29)
[INFO]       AutoMut:  Mutating residue number 5 from chain A (valine) into lysine                 (00:10:42)
[INFO]       AutoMut:  Mutating residue number 5 from chain A (valine) into arginine               (00:10:59)
[INFO]       AutoMut:  Effect of mutation residue number 176 from chain A (leucine) into glutamic  
                       acid: Energy difference: 0.6536 kcal/mol, Difference in average score from  
                       the base case: -0.0306                                                      (00:11:53)
[INFO]       AutoMut:  Effect of mutation residue number 176 from chain A (leucine) into lysine:   
                       Energy difference: 0.5644 kcal/mol, Difference in average score from the    
                       base case: -0.0283                                                          (00:11:53)
[INFO]       AutoMut:  Effect of mutation residue number 176 from chain A (leucine) into aspartic  
                       acid: Energy difference: 1.7497 kcal/mol, Difference in average score from  
                       the base case: -0.0291                                                      (00:11:53)
[INFO]       AutoMut:  Effect of mutation residue number 176 from chain A (leucine) into arginine: 
                       Energy difference: 0.4956 kcal/mol, Difference in average score from the    
                       base case: -0.0293                                                          (00:11:53)
[INFO]       AutoMut:  Effect of mutation residue number 109 from chain B (valine) into glutamic   
                       acid: Energy difference: 0.0688 kcal/mol, Difference in average score from  
                       the base case: -0.0284                                                      (00:11:53)
[INFO]       AutoMut:  Effect of mutation residue number 109 from chain B (valine) into lysine:    
                       Energy difference: 0.3398 kcal/mol, Difference in average score from the    
                       base case: -0.0243                                                          (00:11:53)
[INFO]       AutoMut:  Effect of mutation residue number 109 from chain B (valine) into aspartic   
                       acid: Energy difference: 0.5665 kcal/mol, Difference in average score from  
                       the base case: -0.0278                                                      (00:11:53)
[INFO]       AutoMut:  Effect of mutation residue number 109 from chain B (valine) into arginine:  
                       Energy difference: -0.0826 kcal/mol, Difference in average score from the   
                       base case: -0.0246                                                          (00:11:53)
[INFO]       AutoMut:  Effect of mutation residue number 153 from chain B (leucine) into glutamic  
                       acid: Energy difference: 0.2245 kcal/mol, Difference in average score from  
                       the base case: -0.0244                                                      (00:11:53)
[INFO]       AutoMut:  Effect of mutation residue number 153 from chain B (leucine) into lysine:   
                       Energy difference: -0.5910 kcal/mol, Difference in average score from the   
                       base case: -0.0223                                                          (00:11:53)
[INFO]       AutoMut:  Effect of mutation residue number 153 from chain B (leucine) into aspartic  
                       acid: Energy difference: 0.4590 kcal/mol, Difference in average score from  
                       the base case: -0.0259                                                      (00:11:53)
[INFO]       AutoMut:  Effect of mutation residue number 153 from chain B (leucine) into arginine: 
                       Energy difference: -0.5848 kcal/mol, Difference in average score from the   
                       base case: -0.0235                                                          (00:11:53)
[INFO]       AutoMut:  Effect of mutation residue number 175 from chain A (valine) into glutamic   
                       acid: Energy difference: 0.6899 kcal/mol, Difference in average score from  
                       the base case: -0.0146                                                      (00:11:53)
[INFO]       AutoMut:  Effect of mutation residue number 175 from chain A (valine) into lysine:    
                       Energy difference: 0.4816 kcal/mol, Difference in average score from the    
                       base case: -0.0168                                                          (00:11:53)
[INFO]       AutoMut:  Effect of mutation residue number 175 from chain A (valine) into aspartic   
                       acid: Energy difference: 1.0474 kcal/mol, Difference in average score from  
                       the base case: -0.0111                                                      (00:11:53)
[INFO]       AutoMut:  Effect of mutation residue number 175 from chain A (valine) into arginine:  
                       Energy difference: 0.0762 kcal/mol, Difference in average score from the    
                       base case: -0.0135                                                          (00:11:53)
[INFO]       AutoMut:  Effect of mutation residue number 182 from chain A (tyrosine) into glutamic 
                       acid: Energy difference: 3.8017 kcal/mol, Difference in average score from  
                       the base case: -0.0011                                                      (00:11:53)
[INFO]       AutoMut:  Effect of mutation residue number 182 from chain A (tyrosine) into lysine:  
                       Energy difference: 1.9687 kcal/mol, Difference in average score from the    
                       base case: -0.0009                                                          (00:11:53)
[INFO]       AutoMut:  Effect of mutation residue number 182 from chain A (tyrosine) into aspartic 
                       acid: Energy difference: 5.0451 kcal/mol, Difference in average score from  
                       the base case: -0.0002                                                      (00:11:53)
[INFO]       AutoMut:  Effect of mutation residue number 182 from chain A (tyrosine) into          
                       arginine: Energy difference: 2.3608 kcal/mol, Difference in average score   
                       from the base case: -0.0105                                                 (00:11:53)
[INFO]       AutoMut:  Effect of mutation residue number 5 from chain A (valine) into glutamic     
                       acid: Energy difference: 0.4840 kcal/mol, Difference in average score from  
                       the base case: -0.0164                                                      (00:11:53)
[INFO]       AutoMut:  Effect of mutation residue number 5 from chain A (valine) into lysine:      
                       Energy difference: 0.3439 kcal/mol, Difference in average score from the    
                       base case: -0.0151                                                          (00:11:53)
[INFO]       AutoMut:  Effect of mutation residue number 5 from chain A (valine) into aspartic     
                       acid: Energy difference: 0.3835 kcal/mol, Difference in average score from  
                       the base case: -0.0168                                                      (00:11:53)
[INFO]       AutoMut:  Effect of mutation residue number 5 from chain A (valine) into arginine:    
                       Energy difference: 0.4248 kcal/mol, Difference in average score from the    
                       base case: -0.0161                                                          (00:11:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:12:04)
Show buried residues
Minimal score value
-3.6164
Maximal score value
1.1393
Average score
-0.7342
Total score value
-319.3932
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 -1.4538
2 V A -0.9691
3 Q A -1.1707
4 L A 0.0000
5 V A 0.3224
6 Q A 0.0000
7 S A -0.7341
8 G A -1.0615
9 G A -0.7630
10 G A 0.0000
11 V A -0.1792
12 V A 0.0000
13 Q A -1.9733
14 P A -2.2959
15 G A -2.2616
16 R A -2.8449
17 S A -2.1893
18 L A -1.5927
19 R A -2.0322
20 L A 0.0000
21 S A -0.5384
22 C A 0.0000
23 K A -1.4493
24 A A 0.0000
25 S A -0.8275
26 G A -0.8825
27 Y A -0.7059
28 T A -0.8208
29 F A 0.0000
30 T A -1.4383
31 R A -1.8899
32 Y A 0.0000
33 T A -0.6061
34 M A 0.0000
35 H A 0.0000
36 W A 0.0000
37 V A 0.0000
38 R A -0.6450
39 Q A -1.0111
40 A A -1.2498
41 P A -1.0699
42 G A -1.5242
43 K A -2.3756
44 G A -1.6107
45 L A 0.0000
46 E A -1.2475
47 W A 0.0000
48 I A 0.0000
49 G A 0.0000
50 Y A 0.2074
51 I A 0.0000
52 N A -1.1030
53 P A -1.4307
54 S A -1.5744
55 R A -2.0104
56 G A -1.1666
57 Y A -0.2773
58 T A -0.2400
59 N A 0.0000
60 Y A -1.4639
61 N A 0.0000
62 Q A -3.2583
63 K A -3.0715
64 V A 0.0000
65 K A -3.4690
66 D A -3.3152
67 R A -2.2815
68 F A 0.0000
69 T A -1.0249
70 I A 0.0000
71 S A -0.3324
72 R A -1.2261
73 D A -1.8420
74 N A -2.0519
75 S A -1.7809
76 K A -2.7638
77 N A -2.3766
78 T A 0.0000
79 A A 0.0000
80 F A -0.4295
81 L A 0.0000
82 Q A -1.1086
83 M A 0.0000
84 D A -2.1341
85 S A -2.0048
86 L A 0.0000
87 R A -2.8651
88 P A -2.0452
89 E A -2.4600
90 D A 0.0000
91 T A -0.9087
92 G A 0.0000
93 V A 0.1240
94 Y A 0.0000
95 F A 0.0000
96 C A 0.0000
97 A A 0.0000
98 R A 0.0000
99 Y A -0.4152
100 Y A -1.2214
101 D A -2.2454
102 D A -2.4851
103 H A -1.4540
104 Y A -0.3560
105 S A 0.0000
106 L A 0.0000
107 D A 0.0000
108 Y A -0.3640
109 W A 0.0000
110 G A 0.0000
111 Q A -0.9583
112 G A 0.0000
113 T A 0.0000
114 P A 0.0000
115 V A 0.0000
116 T A -0.5411
117 V A 0.0000
118 S A -1.0221
119 S A -0.6007
120 A A -0.3763
121 S A -0.4805
122 T A -0.4235
123 K A -1.0701
124 G A -1.2007
125 P A 0.0000
126 S A -0.6978
127 V A 0.0000
128 F A -0.7467
129 P A -1.1814
130 L A 0.0000
131 A A -0.9083
132 P A 0.0000
133 S A 0.0000
134 S A -0.6640
135 K A -1.2255
136 S A 0.0000
137 T A -0.7417
138 S A -0.6748
139 G A -0.7920
140 G A -0.8543
141 T A -0.6021
142 A A 0.0000
143 A A 0.0000
144 L A 0.0000
145 G A 0.0000
146 C A 0.0000
147 L A 0.0000
148 V A 0.0000
149 K A -0.3864
150 D A -0.6228
151 Y A 0.0000
152 F A -0.1676
153 P A 0.0000
154 E A -0.4269
155 P A -0.5607
156 V A 0.0000
157 T A -0.9057
158 V A 0.0000
159 S A -0.5083
160 W A 0.0000
161 N A -0.7243
162 S A -0.6898
163 G A -0.6280
164 A A -0.2815
165 L A -0.0452
166 T A -0.2337
167 S A -0.4209
168 G A -0.2365
169 V A 0.0670
170 H A -0.4102
171 T A -0.2267
172 F A 0.0000
173 P A -0.3465
174 A A 0.1473
175 V A 0.5844
176 L A 1.1393
177 Q A 0.1701
178 S A -0.1309
179 S A -0.2695
180 G A -0.0791
181 L A 0.1371
182 Y A 0.4173
183 S A 0.1469
184 L A 0.0000
185 S A 0.0000
186 S A 0.0000
187 V A 0.0000
188 V A 0.0000
189 T A -0.1169
190 V A 0.0000
191 P A -0.6277
192 S A -0.5596
193 S A -0.6091
194 S A -0.6445
195 L A -0.8579
196 G A -1.0535
197 T A -0.7801
198 Q A -1.3097
199 T A -1.0709
200 Y A 0.0000
201 I A -1.0300
202 C A 0.0000
203 N A -1.5504
204 V A 0.0000
205 N A -1.7387
206 H A 0.0000
207 K A -1.4221
208 P A 0.0000
209 S A -1.3753
210 N A -2.0912
211 T A -1.7736
212 K A -2.5369
213 V A -1.5853
214 D A -2.4535
215 K A -1.8388
216 K A -2.1238
217 V A 0.0000
218 E A -2.4052
219 P A -1.0548
220 K A -0.9373
221 S A -0.5032
222 C A 0.2675
1 D B -2.6157
2 I B 0.0000
3 Q B -1.7334
4 M B 0.0000
5 T B -0.8343
6 Q B 0.0000
7 S B -0.4515
8 P B -0.5951
9 S B -0.9374
10 S B -1.0431
11 L B -0.5070
12 S B -0.5181
13 A B -0.6771
14 S B -0.4616
15 V B 0.0127
16 G B -0.7850
17 D B -1.9685
18 R B -2.4916
19 V B 0.0000
20 T B -0.6434
21 I B 0.0000
22 T B -0.5428
23 C B 0.0000
24 S B -1.1963
25 A B -1.0706
26 S B -1.2299
27 S B -1.0635
28 S B -0.7839
29 V B 0.0000
30 S B -0.4292
31 Y B -0.4630
32 M B 0.0000
33 N B 0.0000
34 W B 0.0000
35 Y B 0.0000
36 Q B -0.6008
37 Q B -1.0931
38 T B -1.2778
39 P B -1.3040
40 G B -1.5754
41 K B -2.2982
42 A B -1.2973
43 P B 0.0000
44 K B -0.8966
45 R B 0.0000
46 W B 0.0000
47 I B 0.0000
48 Y B 0.0000
49 D B -1.1565
50 T B -0.9746
51 S B -1.1991
52 K B -1.6633
53 L B -0.5300
54 A B 0.0000
55 S B -0.5277
56 G B -0.5114
57 V B -0.2340
58 P B -0.4252
59 S B -0.3735
60 R B -0.7225
61 F B 0.0000
62 S B -0.6227
63 G B -0.6751
64 S B -1.0275
65 G B -1.1201
66 S B -1.0832
67 G B -1.0409
68 T B -1.2910
69 D B -2.1346
70 Y B 0.0000
71 T B -0.6971
72 F B 0.0000
73 T B -0.6092
74 I B 0.0000
75 S B -1.4323
76 S B -1.3133
77 L B 0.0000
78 Q B -1.4636
79 P B -1.8388
80 E B -2.5753
81 D B 0.0000
82 I B 0.0000
83 A B 0.0000
84 T B 0.0000
85 Y B 0.0000
86 Y B 0.0000
87 C B 0.0000
88 Q B 0.0000
89 Q B 0.0000
90 W B -0.0371
91 S B -0.5897
92 S B -1.3008
93 N B -1.9074
94 P B -1.8391
95 F B -0.8071
96 T B -0.9446
97 F B 0.0000
98 G B 0.0000
99 Q B -1.5881
100 G B 0.0000
101 T B 0.0000
102 K B -1.9563
103 L B 0.0000
104 Q B -0.9034
105 I B 0.0000
106 T B -0.1975
107 R B -0.3086
108 T B 0.2207
109 V B 0.7711
110 A B 0.2573
111 A B -0.0031
112 P B 0.0000
113 S B -0.2313
114 V B 0.0000
115 F B 0.0000
116 I B 0.0000
117 F B 0.0000
118 P B 0.0000
119 P B 0.0000
120 S B 0.0000
121 D B -2.4133
122 E B -2.8158
123 Q B 0.0000
124 L B -2.0943
125 K B -2.7796
126 S B -1.7587
127 G B -1.5653
128 T B -1.2605
129 A B 0.0000
130 S B 0.0000
131 V B 0.0000
132 V B 0.0000
133 C B 0.0000
134 L B 0.0000
135 L B 0.0000
136 N B 0.0000
137 N B -1.0117
138 F B 0.0000
139 Y B -0.6198
140 P B -1.2082
141 R B -2.5227
142 E B -2.8867
143 A B 0.0000
144 K B -2.4922
145 V B -1.2470
146 Q B -0.8999
147 W B 0.0000
148 K B -0.5916
149 V B 0.0000
150 D B -2.0333
151 N B -1.6215
152 A B -0.2867
153 L B 0.7599
154 Q B -0.0980
155 S B -0.5030
156 G B -0.9233
157 N B -0.9678
158 S B -1.0429
159 Q B -0.9703
160 E B -1.4936
161 S B -0.8239
162 V B -1.1492
163 T B -1.0311
164 E B -1.9403
165 Q B 0.0000
166 D B -2.3940
167 S B -2.5631
168 K B -2.9343
169 D B -2.0155
170 S B 0.0000
171 T B 0.0000
172 Y B 0.0000
173 S B 0.0000
174 L B 0.0000
175 S B 0.0000
176 S B 0.0000
177 T B -0.4871
178 L B 0.0000
179 T B -0.5605
180 L B 0.0000
181 S B -1.3780
182 K B -2.2622
183 A B -1.9032
184 D B -2.6485
185 Y B 0.0000
186 E B -3.6164
187 K B -3.5102
188 H B -2.9773
189 K B -2.7911
190 V B -1.4501
191 Y B 0.0000
192 A B 0.0000
193 C B 0.0000
194 E B -1.0341
195 V B 0.0000
196 T B -1.2379
197 H B 0.0000
198 Q B -1.6093
199 G B -0.2856
200 L B -0.1906
201 S B -0.4216
202 S B -0.4219
203 P B -0.4338
204 V B -0.0554
205 T B -0.4768
206 K B -0.8751
207 S B -0.8655
208 F B 0.0000
209 N B -1.6192
210 R B -2.0212
211 G B -1.6638
212 E B -1.5336
213 C B -0.5303
Download PDB file
View in 3Dmol

Automated mutations analysis - charged mutations

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
LR153B -0.5848 -0.0235 View CSV PDB
LK153B -0.591 -0.0223 View CSV PDB
VR109B -0.0826 -0.0246 View CSV PDB
VE109B 0.0688 -0.0284 View CSV PDB
VR175A 0.0762 -0.0135 View CSV PDB
LR176A 0.4956 -0.0293 View CSV PDB
LK176A 0.5644 -0.0283 View CSV PDB
VK5A 0.3439 -0.0151 View CSV PDB
VD5A 0.3835 -0.0168 View CSV PDB
VK175A 0.4816 -0.0168 View CSV PDB
YR182A 2.3608 -0.0105 View CSV PDB
YK182A 1.9687 -0.0009 View CSV PDB