Project name: mutant 1

Status: done

Started: 2026-01-18 17:41:56
Settings
Chain sequence(s) A: DIVMTQTPLSLSVTPGQPASISCRSSQSLVHSNGNTYLEWYLQKPGQPPQLLIYKVSNRFSGVPDRFSGSGSGTDFTLKISRVEAEDVGVYYCFQGSQVPFTFGSGTKLEIKGGGGSGGGGSGGGGSVQLVQSGAEVKKPGASVKVSCKASGYTFTDYIMLWVRQAPGQGLEWMGNIDPYYGSTGYALKFKGRVTMTRDTSTSTVYMELSSLRSEDTAVYYCARDGNYGSDYWGQGTTVTVSS
B: AQEVQQSPHCTTVPVGASVNITCSTSGGLRGIYLRQLGPQPQDIIYYEDGVVPTTDRRFRGRIDFSGSQDNLTITMHRLQLSDTGTYTCQAITEVNVYGSGTLVLVTEEQSQGWHRCSDAPPRASALPAPPTGSALPDPQTASALPDPPAASALP
input PDB
Selected Chain(s) A,B
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]                                                (00:00:01)
[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 minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:04:25)
[INFO]       Auto_mut: Residue number 52 from chain B and a score of 2.074 (valine) selected for   
                       automated muatation                                                         (00:04:29)
[INFO]       Auto_mut: Residue number 51 from chain B and a score of 1.540 (valine) selected for   
                       automated muatation                                                         (00:04:29)
[INFO]       Auto_mut: Residue number 154 from chain B and a score of 1.402 (leucine) selected for 
                       automated muatation                                                         (00:04:29)
[INFO]       Auto_mut: Residue number 127 from chain B and a score of 1.291 (leucine) selected for 
                       automated muatation                                                         (00:04:29)
[INFO]       Auto_mut: Residue number 9 from chain A and a score of 1.258 (leucine) selected for   
                       automated muatation                                                         (00:04:29)
[INFO]       Auto_mut: Residue number 145 from chain B and a score of 0.887 (leucine) selected for 
                       automated muatation                                                         (00:04:29)
[INFO]       Auto_mut: Mutating residue number 52 from chain B (valine) into glutamic acid         (00:04:29)
[INFO]       Auto_mut: Mutating residue number 51 from chain B (valine) into glutamic acid         (00:04:29)
[INFO]       Auto_mut: Mutating residue number 52 from chain B (valine) into aspartic acid         (00:04:29)
[INFO]       Auto_mut: Mutating residue number 52 from chain B (valine) into arginine              (00:06:45)
[INFO]       Auto_mut: Mutating residue number 51 from chain B (valine) into lysine                (00:06:49)
[INFO]       Auto_mut: Mutating residue number 52 from chain B (valine) into lysine                (00:06:49)
[INFO]       Auto_mut: Mutating residue number 51 from chain B (valine) into aspartic acid         (00:09:09)
[INFO]       Auto_mut: Mutating residue number 154 from chain B (leucine) into glutamic acid       (00:09:15)
[INFO]       Auto_mut: Mutating residue number 154 from chain B (leucine) into aspartic acid       (00:09:16)
[INFO]       Auto_mut: Mutating residue number 51 from chain B (valine) into arginine              (00:11:25)
[INFO]       Auto_mut: Mutating residue number 154 from chain B (leucine) into arginine            (00:11:30)
[INFO]       Auto_mut: Mutating residue number 154 from chain B (leucine) into lysine              (00:11:30)
[INFO]       Auto_mut: Mutating residue number 127 from chain B (leucine) into glutamic acid       (00:13:45)
[INFO]       Auto_mut: Mutating residue number 127 from chain B (leucine) into aspartic acid       (00:13:46)
[INFO]       Auto_mut: Mutating residue number 9 from chain A (leucine) into glutamic acid         (00:13:46)
[INFO]       Auto_mut: Mutating residue number 127 from chain B (leucine) into arginine            (00:16:01)
[INFO]       Auto_mut: Mutating residue number 127 from chain B (leucine) into lysine              (00:16:04)
[INFO]       Auto_mut: Mutating residue number 9 from chain A (leucine) into lysine                (00:16:08)
[INFO]       Auto_mut: Mutating residue number 9 from chain A (leucine) into aspartic acid         (00:18:22)
[INFO]       Auto_mut: Mutating residue number 145 from chain B (leucine) into glutamic acid       (00:18:27)
[INFO]       Auto_mut: Mutating residue number 145 from chain B (leucine) into aspartic acid       (00:18:33)
[INFO]       Auto_mut: Mutating residue number 9 from chain A (leucine) into arginine              (00:20:38)
[INFO]       Auto_mut: Mutating residue number 145 from chain B (leucine) into lysine              (00:20:43)
[INFO]       Auto_mut: Mutating residue number 145 from chain B (leucine) into arginine            (00:20:48)
[INFO]       Auto_mut: Effect of mutation residue number 52 from chain B (valine) into glutamic    
                       acid: Energy difference: 0.0627 kcal/mol, Difference in average score from  
                       the base case: -0.0117                                                      (00:23:05)
[INFO]       Auto_mut: Effect of mutation residue number 52 from chain B (valine) into lysine:     
                       Energy difference: -0.5383 kcal/mol, Difference in average score from the   
                       base case: -0.0126                                                          (00:23:05)
[INFO]       Auto_mut: Effect of mutation residue number 52 from chain B (valine) into aspartic    
                       acid: Energy difference: -0.0483 kcal/mol, Difference in average score from 
                       the base case: -0.0110                                                      (00:23:05)
[INFO]       Auto_mut: Effect of mutation residue number 52 from chain B (valine) into arginine:   
                       Energy difference: -1.2566 kcal/mol, Difference in average score from the   
                       base case: -0.0110                                                          (00:23:05)
[INFO]       Auto_mut: Effect of mutation residue number 51 from chain B (valine) into glutamic    
                       acid: Energy difference: 0.5070 kcal/mol, Difference in average score from  
                       the base case: -0.0116                                                      (00:23:05)
[INFO]       Auto_mut: Effect of mutation residue number 51 from chain B (valine) into lysine:     
                       Energy difference: -0.7412 kcal/mol, Difference in average score from the   
                       base case: -0.0061                                                          (00:23:05)
[INFO]       Auto_mut: Effect of mutation residue number 51 from chain B (valine) into aspartic    
                       acid: Energy difference: 0.7341 kcal/mol, Difference in average score from  
                       the base case: -0.0108                                                      (00:23:05)
[INFO]       Auto_mut: Effect of mutation residue number 51 from chain B (valine) into arginine:   
                       Energy difference: -0.5421 kcal/mol, Difference in average score from the   
                       base case: -0.0073                                                          (00:23:05)
[INFO]       Auto_mut: Effect of mutation residue number 154 from chain B (leucine) into glutamic  
                       acid: Energy difference: -0.5844 kcal/mol, Difference in average score from 
                       the base case: -0.0028                                                      (00:23:05)
[INFO]       Auto_mut: Effect of mutation residue number 154 from chain B (leucine) into lysine:   
                       Energy difference: -0.3647 kcal/mol, Difference in average score from the   
                       base case: -0.0021                                                          (00:23:05)
[INFO]       Auto_mut: Effect of mutation residue number 154 from chain B (leucine) into aspartic  
                       acid: Energy difference: 0.1327 kcal/mol, Difference in average score from  
                       the base case: -0.0026                                                      (00:23:05)
[INFO]       Auto_mut: Effect of mutation residue number 154 from chain B (leucine) into arginine: 
                       Energy difference: -0.7909 kcal/mol, Difference in average score from the   
                       base case: -0.0029                                                          (00:23:05)
[INFO]       Auto_mut: Effect of mutation residue number 127 from chain B (leucine) into glutamic  
                       acid: Energy difference: -0.3157 kcal/mol, Difference in average score from 
                       the base case: -0.0136                                                      (00:23:05)
[INFO]       Auto_mut: Effect of mutation residue number 127 from chain B (leucine) into lysine:   
                       Energy difference: 0.0612 kcal/mol, Difference in average score from the    
                       base case: -0.0067                                                          (00:23:05)
[INFO]       Auto_mut: Effect of mutation residue number 127 from chain B (leucine) into aspartic  
                       acid: Energy difference: -0.0145 kcal/mol, Difference in average score from 
                       the base case: -0.0072                                                      (00:23:05)
[INFO]       Auto_mut: Effect of mutation residue number 127 from chain B (leucine) into arginine: 
                       Energy difference: -0.2826 kcal/mol, Difference in average score from the   
                       base case: -0.0077                                                          (00:23:05)
[INFO]       Auto_mut: Effect of mutation residue number 9 from chain A (leucine) into glutamic    
                       acid: Energy difference: -0.0674 kcal/mol, Difference in average score from 
                       the base case: -0.0100                                                      (00:23:05)
[INFO]       Auto_mut: Effect of mutation residue number 9 from chain A (leucine) into lysine:     
                       Energy difference: 0.1752 kcal/mol, Difference in average score from the    
                       base case: -0.0092                                                          (00:23:05)
[INFO]       Auto_mut: Effect of mutation residue number 9 from chain A (leucine) into aspartic    
                       acid: Energy difference: 0.2634 kcal/mol, Difference in average score from  
                       the base case: -0.0089                                                      (00:23:05)
[INFO]       Auto_mut: Effect of mutation residue number 9 from chain A (leucine) into arginine:   
                       Energy difference: -0.0252 kcal/mol, Difference in average score from the   
                       base case: -0.0101                                                          (00:23:05)
[INFO]       Auto_mut: Effect of mutation residue number 145 from chain B (leucine) into glutamic  
                       acid: Energy difference: -0.4600 kcal/mol, Difference in average score from 
                       the base case: -0.0066                                                      (00:23:05)
[INFO]       Auto_mut: Effect of mutation residue number 145 from chain B (leucine) into lysine:   
                       Energy difference: 0.0074 kcal/mol, Difference in average score from the    
                       base case: -0.0057                                                          (00:23:05)
[INFO]       Auto_mut: Effect of mutation residue number 145 from chain B (leucine) into aspartic  
                       acid: Energy difference: 0.2175 kcal/mol, Difference in average score from  
                       the base case: -0.0064                                                      (00:23:05)
[INFO]       Auto_mut: Effect of mutation residue number 145 from chain B (leucine) into arginine: 
                       Energy difference: -0.1001 kcal/mol, Difference in average score from the   
                       base case: -0.0068                                                          (00:23:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:23:12)
Show buried residues
Minimal score value
-3.3093
Maximal score value
2.0735
Average score
-0.6319
Total score value
-251.4766
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 D A -1.4180
2 I A 0.0000
3 V A 0.7237
4 M A 0.0000
5 T A -0.2778
6 Q A 0.0000
7 T A 0.0093
8 P A 0.4759
9 L A 1.2584
10 S A 0.1606
11 L A -0.2278
12 S A -1.0954
13 V A 0.0000
14 T A -1.5450
15 P A -1.6965
16 G A -1.5982
17 Q A -1.7679
18 P A -1.9104
19 A A 0.0000
20 S A -0.8686
21 I A 0.0000
22 S A -0.9129
23 C A 0.0000
24 R A -2.2928
25 S A 0.0000
26 S A -1.0023
27 Q A -1.5974
28 S A -0.9231
29 L A 0.0000
30 V A 0.5090
31 H A -0.3641
32 S A -0.6491
33 N A -1.3655
34 G A -0.8898
35 N A -0.5799
36 T A -0.0173
37 Y A 0.0000
38 L A 0.0000
39 E A 0.0000
40 W A 0.0000
41 Y A 0.0000
42 L A 0.0000
43 Q A -0.7548
44 K A -1.4827
45 P A -1.0818
46 G A -1.3780
47 Q A -1.7804
48 P A -1.0902
49 P A 0.0000
50 Q A -0.8035
51 L A 0.0000
52 L A 0.0000
53 I A 0.0000
54 Y A -0.1882
55 K A -0.4943
56 V A -0.5333
57 S A -0.8458
58 N A -1.1177
59 R A -1.6486
60 F A -0.5249
61 S A -0.5442
62 G A -1.0295
63 V A -0.9332
64 P A -1.2910
65 D A -2.4306
66 R A -2.1707
67 F A 0.0000
68 S A -1.5680
69 G A 0.0000
70 S A -0.9563
71 G A -1.0444
72 S A -0.7173
73 G A -0.6368
74 T A -1.4539
75 D A -2.1060
76 F A 0.0000
77 T A -1.1519
78 L A 0.0000
79 K A -2.1261
80 I A 0.0000
81 S A -2.2766
82 R A -3.0789
83 V A 0.0000
84 E A -2.2240
85 A A -1.7274
86 E A -2.4029
87 D A 0.0000
88 V A -0.9859
89 G A 0.0000
90 V A -0.0144
91 Y A 0.0000
92 Y A 0.0000
93 C A 0.0000
94 F A 0.0000
95 Q A 0.0000
96 G A 0.0000
97 S A 0.0000
98 Q A -1.3445
99 V A -0.6034
100 P A -0.5654
101 F A 0.0000
102 T A -0.0368
103 F A 0.3063
104 G A 0.0000
105 S A -0.0043
106 G A 0.0000
107 T A 0.0000
108 K A -0.4201
109 L A 0.0000
110 E A -1.6396
111 I A -1.8483
112 K A -2.3523
113 G A -1.8092
114 G A -1.7010
115 G A -1.3415
116 G A -1.4608
117 S A -1.2679
118 G A -1.5958
119 G A -1.6455
120 G A -1.7316
121 G A -1.6699
122 S A -1.0828
123 G A -1.3601
124 G A -1.2569
125 G A -1.3119
126 G A -1.1560
127 S A -0.9527
128 V A -0.7567
129 Q A -1.4236
130 L A 0.0000
131 V A -0.0578
132 Q A 0.0000
133 S A -0.7303
134 G A -0.7341
135 A A -0.2363
136 E A -0.5135
137 V A 0.7234
138 K A -0.9814
139 K A -2.1441
140 P A -2.2506
141 G A -1.5939
142 A A -1.2350
143 S A -1.3785
144 V A 0.0000
145 K A -2.1391
146 V A 0.0000
147 S A -0.7362
148 C A 0.0000
149 K A -1.1925
150 A A 0.0000
151 S A -0.7758
152 G A -0.7872
153 Y A -0.2399
154 T A -0.1132
155 F A 0.0000
156 T A 0.0217
157 D A -0.0872
158 Y A 0.0616
159 I A 0.0000
160 M A 0.0000
161 L A 0.0000
162 W A 0.0000
163 V A 0.0000
164 R A -0.4105
165 Q A -0.6653
166 A A -1.0531
167 P A -1.0423
168 G A -1.2149
169 Q A -1.7059
170 G A -0.9903
171 L A 0.0000
172 E A -0.6350
173 W A 0.0000
174 M A 0.0000
175 G A 0.0000
176 N A 0.0000
177 I A 0.0000
178 D A 0.0000
179 P A 0.0000
180 Y A 0.2854
181 Y A 0.5157
182 G A -0.0742
183 S A -0.2218
184 T A 0.0000
185 G A 0.0000
186 Y A -0.4470
187 A A 0.0000
188 L A 0.0094
189 K A -1.4565
190 F A 0.0000
191 K A -1.6367
192 G A -1.3689
193 R A -1.3435
194 V A 0.0000
195 T A -0.8615
196 M A 0.0000
197 T A -0.5880
198 R A -1.0578
199 D A -1.2503
200 T A -0.6787
201 S A -0.5691
202 T A -0.7055
203 S A -0.8065
204 T A 0.0000
205 V A 0.0000
206 Y A -0.8554
207 M A 0.0000
208 E A -1.5548
209 L A 0.0000
210 S A -1.1808
211 S A -1.2606
212 L A 0.0000
213 R A -3.1260
214 S A -2.4041
215 E A -2.5894
216 D A 0.0000
217 T A -0.8645
218 A A 0.0000
219 V A 0.1808
220 Y A 0.0000
221 Y A 0.0000
222 C A 0.0000
223 A A 0.0000
224 R A 0.0000
225 D A 0.0000
226 G A 0.0000
227 N A -0.0089
228 Y A 0.2898
229 G A 0.0000
230 S A 0.0000
231 D A 0.0000
232 Y A -0.2711
233 W A -0.3017
234 G A 0.0000
235 Q A -1.3008
236 G A -0.6219
237 T A 0.0000
238 T A -0.0818
239 V A 0.0000
240 T A -0.4024
241 V A 0.0000
242 S A -1.0797
243 S A -1.0021
1 A B -1.6860
2 Q B -1.8806
3 E B -2.3646
4 V B 0.0000
5 Q B -1.7412
6 Q B 0.0000
7 S B -0.5176
8 P B 0.0000
9 H B 0.0000
10 C B 0.0000
11 T B 0.0000
12 T B 0.0000
13 V B 0.0000
14 P B -1.0261
15 V B -0.5978
16 G B -1.2769
17 A B 0.0000
18 S B -0.8255
19 V B 0.0000
20 N B -1.0116
21 I B 0.0000
22 T B -0.8856
23 C B 0.0000
24 S B -1.7446
25 T B -1.9047
26 S B -1.8520
27 G B -1.4548
28 G B -1.5777
29 L B -1.5940
30 R B -2.4161
31 G B 0.0000
32 I B 0.0000
33 Y B 0.1152
34 L B 0.0000
35 R B -0.6108
36 Q B -0.6899
37 L B -0.4594
38 G B -1.1158
39 P B -1.2188
40 Q B -1.5808
41 P B -1.1581
42 Q B -1.1061
43 D B -0.8995
44 I B 0.0000
45 I B 0.0000
46 Y B 0.4047
47 Y B 0.0909
48 E B -0.8318
49 D B -1.3821
50 G B -0.0915
51 V B 1.5399
52 V B 2.0735
53 P B 0.8070
54 T B 0.0467
55 T B -1.2769
56 D B 0.0000
57 R B -3.1131
58 R B -2.6404
59 F B 0.0000
60 R B -3.2451
61 G B -2.2993
62 R B -2.1951
63 I B -1.6094
64 D B -1.9781
65 F B -0.6977
66 S B -0.9224
67 G B -1.2309
68 S B -1.5421
69 Q B -1.9443
70 D B -2.5151
71 N B -2.2600
72 L B 0.0000
73 T B -1.0353
74 I B 0.0000
75 T B -0.9491
76 M B 0.0000
77 H B -1.7769
78 R B -2.2870
79 L B 0.0000
80 Q B -0.9734
81 L B 0.1735
82 S B -0.0851
83 D B 0.0000
84 T B -0.0770
85 G B -0.1798
86 T B 0.0000
87 Y B 0.0000
88 T B 0.0000
89 C B 0.0000
90 Q B 0.0000
91 A B 0.0000
92 I B -0.4442
93 T B -1.0670
94 E B -1.3235
95 V B 0.5813
96 N B 0.0575
97 V B -0.2822
98 Y B -0.0711
99 G B 0.0000
100 S B -0.9295
101 G B 0.0000
102 T B 0.0000
103 L B 0.0000
104 V B 0.0000
105 L B 0.0000
106 V B 0.0000
107 T B 0.0000
108 E B -2.8661
109 E B -3.3093
110 Q B -2.6333
111 S B 0.0000
112 Q B -2.4699
113 G B -1.6990
114 W B 0.0000
115 H B 0.0000
116 R B 0.0000
117 C B 0.0000
118 S B 0.0000
119 D B -0.3938
120 A B -0.4577
121 P B -0.6916
122 P B -1.2297
123 R B -1.9142
124 A B -0.5714
125 S B -0.2952
126 A B 0.5962
127 L B 1.2908
128 P B 0.3206
129 A B 0.2678
130 P B -0.2641
131 P B -0.6191
132 T B -0.5339
133 G B -0.4533
134 S B -0.0653
135 A B 0.1707
136 L B 0.7784
137 P B -0.6925
138 D B -1.9727
139 P B -1.5227
140 Q B -1.9531
141 T B -1.0592
142 A B -0.2166
143 S B 0.0218
144 A B 0.3448
145 L B 0.8875
146 P B -0.5022
147 D B -1.6787
148 P B -1.0438
149 P B -0.8925
150 A B -0.4574
151 A B 0.1169
152 S B 0.2227
153 A B 0.6651
154 L B 1.4024
155 P B 0.4763
Download PDB file
View in 3Dmol
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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
VR52B -1.2566 -0.011 View CSV PDB
VK52B -0.5383 -0.0126 View CSV PDB
LE127B -0.3157 -0.0136 View CSV PDB
VR51B -0.5421 -0.0073 View CSV PDB
VK51B -0.7412 -0.0061 View CSV PDB
LE145B -0.46 -0.0066 View CSV PDB
LR127B -0.2826 -0.0077 View CSV PDB
LE9A -0.0674 -0.01 View CSV PDB
LR9A -0.0252 -0.0101 View CSV PDB
LR145B -0.1001 -0.0068 View CSV PDB
LR154B -0.7909 -0.0029 View CSV PDB
LE154B -0.5844 -0.0028 View CSV PDB
 
Laboratory of Theory of Biopolymers 2018