Project name: tmplz

Status: done

Started: 2026-06-07 03:28:41
Chain sequence(s) H: EVQLVESGGGLVQPGGSLRLSCAASGYTFTNYGMNWVRQAPGKGLEWVGWINTYTGEPTYAADFKRRFTFSLDTSKSTAYLQMNSLRAEDTAVYYCAKYPHYYGSSHWYFDVWGQGTLVTVSSASTKGPSVFPLAPSGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPK
L: DIQMTQSPSSLSASVGDRVTITCSASQDISNYLNWYQQKPGKAPKVLIYFTSSLHSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQYSTVPWTFGQGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGE
input PDB
Selected Chain(s) H,L
Distance of aggregation 5 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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:54)
[INFO]       AutoMut:  Residue number 110 from chain L and a score of 1.619 (valine) selected for  
                       automated mutation                                                          (00:03:56)
[INFO]       AutoMut:  Residue number 5 from chain H and a score of 1.447 (valine) selected for    
                       automated mutation                                                          (00:03:56)
[INFO]       AutoMut:  Residue number 154 from chain L and a score of 1.423 (leucine) selected for 
                       automated mutation                                                          (00:03:56)
[INFO]       AutoMut:  Residue number 180 from chain H and a score of 1.337 (leucine) selected for 
                       automated mutation                                                          (00:03:56)
[INFO]       AutoMut:  Residue number 103 from chain H and a score of 1.313 (tyrosine) selected    
                       for automated mutation                                                      (00:03:56)
[INFO]       AutoMut:  Residue number 94 from chain L and a score of 1.309 (valine) selected for   
                       automated mutation                                                          (00:03:56)
[INFO]       AutoMut:  Mutating residue number 110 from chain L (valine) into glutamic acid        (00:03:56)
[INFO]       AutoMut:  Mutating residue number 110 from chain L (valine) into aspartic acid        (00:03:56)
[INFO]       AutoMut:  Mutating residue number 5 from chain H (valine) into glutamic acid          (00:03:56)
[INFO]       AutoMut:  Mutating residue number 110 from chain L (valine) into arginine             (00:04:06)
[INFO]       AutoMut:  Mutating residue number 110 from chain L (valine) into lysine               (00:04:06)
[INFO]       AutoMut:  Mutating residue number 5 from chain H (valine) into lysine                 (00:04:07)
[INFO]       AutoMut:  Mutating residue number 5 from chain H (valine) into aspartic acid          (00:04:17)
[INFO]       AutoMut:  Mutating residue number 154 from chain L (leucine) into glutamic acid       (00:04:24)
[INFO]       AutoMut:  Mutating residue number 5 from chain H (valine) into arginine               (00:04:28)
[INFO]       AutoMut:  Mutating residue number 154 from chain L (leucine) into aspartic acid       (00:04:30)
[INFO]       AutoMut:  Mutating residue number 154 from chain L (leucine) into lysine              (00:04:46)
[INFO]       AutoMut:  Mutating residue number 180 from chain H (leucine) into glutamic acid       (00:04:49)
[INFO]       AutoMut:  Mutating residue number 154 from chain L (leucine) into arginine            (00:04:53)
[INFO]       AutoMut:  Mutating residue number 180 from chain H (leucine) into lysine              (00:04:59)
[INFO]       AutoMut:  Mutating residue number 180 from chain H (leucine) into aspartic acid       (00:05:14)
[INFO]       AutoMut:  Mutating residue number 103 from chain H (tyrosine) into glutamic acid      (00:05:15)
[INFO]       AutoMut:  Mutating residue number 103 from chain H (tyrosine) into aspartic acid      (00:05:16)
[INFO]       AutoMut:  Mutating residue number 103 from chain H (tyrosine) into lysine             (00:05:25)
[INFO]       AutoMut:  Mutating residue number 103 from chain H (tyrosine) into arginine           (00:05:25)
[INFO]       AutoMut:  Mutating residue number 180 from chain H (leucine) into arginine            (00:05:26)
[INFO]       AutoMut:  Mutating residue number 94 from chain L (valine) into glutamic acid         (00:05:37)
[INFO]       AutoMut:  Mutating residue number 94 from chain L (valine) into aspartic acid         (00:05:38)
[INFO]       AutoMut:  Mutating residue number 94 from chain L (valine) into arginine              (00:05:46)
[INFO]       AutoMut:  Mutating residue number 94 from chain L (valine) into lysine                (00:05:48)
[INFO]       AutoMut:  Effect of mutation residue number 110 from chain L (valine) into glutamic   
                       acid: Energy difference: 0.2848 kcal/mol, Difference in average score from  
                       the base case: -0.0111                                                      (00:06:17)
[INFO]       AutoMut:  Effect of mutation residue number 110 from chain L (valine) into lysine:    
                       Energy difference: -0.0813 kcal/mol, Difference in average score from the   
                       base case: -0.0102                                                          (00:06:17)
[INFO]       AutoMut:  Effect of mutation residue number 110 from chain L (valine) into aspartic   
                       acid: Energy difference: 0.8172 kcal/mol, Difference in average score from  
                       the base case: -0.0109                                                      (00:06:17)
[INFO]       AutoMut:  Effect of mutation residue number 110 from chain L (valine) into arginine:  
                       Energy difference: 0.2227 kcal/mol, Difference in average score from the    
                       base case: -0.0111                                                          (00:06:17)
[INFO]       AutoMut:  Effect of mutation residue number 5 from chain H (valine) into glutamic     
                       acid: Energy difference: 0.6004 kcal/mol, Difference in average score from  
                       the base case: -0.0084                                                      (00:06:17)
[INFO]       AutoMut:  Effect of mutation residue number 5 from chain H (valine) into lysine:      
                       Energy difference: -0.3859 kcal/mol, Difference in average score from the   
                       base case: -0.0079                                                          (00:06:17)
[INFO]       AutoMut:  Effect of mutation residue number 5 from chain H (valine) into aspartic     
                       acid: Energy difference: 1.2474 kcal/mol, Difference in average score from  
                       the base case: -0.0084                                                      (00:06:17)
[INFO]       AutoMut:  Effect of mutation residue number 5 from chain H (valine) into arginine:    
                       Energy difference: -0.2841 kcal/mol, Difference in average score from the   
                       base case: -0.0082                                                          (00:06:17)
[INFO]       AutoMut:  Effect of mutation residue number 154 from chain L (leucine) into glutamic  
                       acid: Energy difference: 0.7564 kcal/mol, Difference in average score from  
                       the base case: -0.0119                                                      (00:06:17)
[INFO]       AutoMut:  Effect of mutation residue number 154 from chain L (leucine) into lysine:   
                       Energy difference: 0.4530 kcal/mol, Difference in average score from the    
                       base case: -0.0116                                                          (00:06:17)
[INFO]       AutoMut:  Effect of mutation residue number 154 from chain L (leucine) into aspartic  
                       acid: Energy difference: 0.1721 kcal/mol, Difference in average score from  
                       the base case: -0.0103                                                      (00:06:17)
[INFO]       AutoMut:  Effect of mutation residue number 154 from chain L (leucine) into arginine: 
                       Energy difference: 0.5117 kcal/mol, Difference in average score from the    
                       base case: -0.0121                                                          (00:06:17)
[INFO]       AutoMut:  Effect of mutation residue number 180 from chain H (leucine) into glutamic  
                       acid: Energy difference: 0.9645 kcal/mol, Difference in average score from  
                       the base case: -0.0108                                                      (00:06:17)
[INFO]       AutoMut:  Effect of mutation residue number 180 from chain H (leucine) into lysine:   
                       Energy difference: 0.1762 kcal/mol, Difference in average score from the    
                       base case: -0.0107                                                          (00:06:17)
[INFO]       AutoMut:  Effect of mutation residue number 180 from chain H (leucine) into aspartic  
                       acid: Energy difference: 1.4326 kcal/mol, Difference in average score from  
                       the base case: -0.0103                                                      (00:06:17)
[INFO]       AutoMut:  Effect of mutation residue number 180 from chain H (leucine) into arginine: 
                       Energy difference: 0.1868 kcal/mol, Difference in average score from the    
                       base case: -0.0109                                                          (00:06:17)
[INFO]       AutoMut:  Effect of mutation residue number 103 from chain H (tyrosine) into glutamic 
                       acid: Energy difference: -0.1302 kcal/mol, Difference in average score from 
                       the base case: -0.0098                                                      (00:06:17)
[INFO]       AutoMut:  Effect of mutation residue number 103 from chain H (tyrosine) into lysine:  
                       Energy difference: 0.0880 kcal/mol, Difference in average score from the    
                       base case: -0.0094                                                          (00:06:17)
[INFO]       AutoMut:  Effect of mutation residue number 103 from chain H (tyrosine) into aspartic 
                       acid: Energy difference: 0.0791 kcal/mol, Difference in average score from  
                       the base case: -0.0097                                                      (00:06:17)
[INFO]       AutoMut:  Effect of mutation residue number 103 from chain H (tyrosine) into          
                       arginine: Energy difference: -0.3019 kcal/mol, Difference in average score  
                       from the base case: -0.0103                                                 (00:06:17)
[INFO]       AutoMut:  Effect of mutation residue number 94 from chain L (valine) into glutamic    
                       acid: Energy difference: -0.6010 kcal/mol, Difference in average score from 
                       the base case: -0.0068                                                      (00:06:17)
[INFO]       AutoMut:  Effect of mutation residue number 94 from chain L (valine) into lysine:     
                       Energy difference: -0.2584 kcal/mol, Difference in average score from the   
                       base case: -0.0089                                                          (00:06:17)
[INFO]       AutoMut:  Effect of mutation residue number 94 from chain L (valine) into aspartic    
                       acid: Energy difference: -0.4005 kcal/mol, Difference in average score from 
                       the base case: -0.0075                                                      (00:06:17)
[INFO]       AutoMut:  Effect of mutation residue number 94 from chain L (valine) into arginine:   
                       Energy difference: 0.0286 kcal/mol, Difference in average score from the    
                       base case: -0.0108                                                          (00:06:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:24)
Show buried residues

Minimal score value
-2.226
Maximal score value
1.6195
Average score
-0.2803
Total score value
-120.8018

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 D L -1.7894
2 I L 0.0000
3 Q L -1.1983
4 M L 0.0000
5 T L -0.0635
6 Q L 0.0000
7 S L -0.1783
8 P L -0.1953
9 S L -0.2732
10 S L -0.4325
11 L L 0.1816
12 S L -0.1749
13 A L -0.0433
14 S L 0.0459
15 V L 1.2717
16 G L -0.3750
17 D L -1.2563
18 R L -2.0146
19 V L 0.0000
20 T L -0.0689
21 I L 0.0000
22 T L -0.0430
23 C L 0.0000
24 S L -0.2907
25 A L 0.0000
26 S L -0.4258
27 Q L -1.5366
28 D L -2.0158
29 I L 0.0000
30 S L -0.2693
31 N L -0.2887
32 Y L 0.3728
33 L L 0.0000
34 N L 0.0000
35 W L 0.0000
36 Y L 0.0000
37 Q L 0.0000
38 Q L -0.2227
39 K L -0.5532
40 P L -0.3397
41 G L -0.8153
42 K L -1.7854
43 A L -0.3050
44 P L 0.0000
45 K L -1.1264
46 V L 0.0000
47 L L 0.0000
48 I L 0.0000
49 Y L 0.3869
50 F L 1.0490
51 T L 0.0000
52 S L -0.2225
53 S L -0.0153
54 L L 0.4744
55 H L -0.1618
56 S L -0.3387
57 G L -0.4689
58 V L 0.0871
59 P L -0.1209
60 S L -0.2883
61 R L -0.3322
62 F L 0.0000
63 S L -0.1422
64 G L -0.1426
65 S L -0.2620
66 G L -0.2967
67 S L -0.2685
68 G L -0.3917
69 T L -0.3701
70 D L -1.8043
71 F L 0.0000
72 T L -0.0256
73 L L 0.0000
74 T L -0.0212
75 I L 0.0000
76 S L -0.3189
77 S L -0.4516
78 L L 0.0000
79 Q L -0.5401
80 P L -0.3059
81 E L -0.9209
82 D L 0.0000
83 F L 0.1920
84 A L 0.0000
85 T L 0.0000
86 Y L 0.0000
87 Y L 0.0000
88 C L 0.0000
89 Q L 0.0000
90 Q L 0.0000
91 Y L 0.0000
92 S L -0.1037
93 T L 0.1738
94 V L 1.3092
95 P L 0.3266
96 W L 0.0000
97 T L -0.0128
98 F L 0.0000
99 G L 0.0000
100 Q L -1.0303
101 G L 0.0000
102 T L 0.0000
103 K L -1.7285
104 V L 0.0000
105 E L -0.3502
106 I L 0.0000
107 K L -1.2334
108 R L -0.9374
109 T L 0.0993
110 V L 1.6195
111 A L 0.3133
112 A L 0.0058
113 P L 0.0000
114 S L -0.1737
115 V L 0.0000
116 F L 0.3425
117 I L 0.2926
118 F L 0.0000
119 P L -0.1352
120 P L -0.0563
121 S L -0.3271
122 D L -1.9122
123 E L -2.1098
124 Q L 0.0000
125 L L -0.0956
126 K L -1.6996
127 S L -0.5893
128 G L -0.3856
129 T L -0.1772
130 A L 0.0000
131 S L 0.0000
132 V L 0.0000
133 V L 0.0000
134 C L 0.0000
135 L L 0.0000
136 L L 0.0000
137 N L 0.0000
138 N L -0.4633
139 F L 0.0000
140 Y L 0.0000
141 P L -0.3625
142 R L -2.1885
143 E L -2.1605
144 A L -0.6338
145 K L -1.6613
146 V L -0.1719
147 Q L -0.2270
148 W L 0.0000
149 K L -0.3508
150 V L 0.0000
151 D L -1.3035
152 N L -1.4742
153 A L 0.1012
154 L L 1.4230
155 Q L -0.0864
156 S L -0.3619
157 G L -0.7373
158 N L -1.3628
159 S L -0.3884
160 Q L -0.8355
161 E L -1.6141
162 S L -0.2335
163 V L 0.3830
164 T L -0.2635
165 E L -1.8213
166 Q L 0.0000
167 D L -0.6571
168 S L -0.7130
169 K L -1.8470
170 D L -0.9294
171 S L 0.0000
172 T L 0.0000
173 Y L 0.0000
174 S L 0.0000
175 L L 0.0000
176 S L 0.0000
177 S L 0.0000
178 T L -0.0136
179 L L 0.0000
180 T L -0.0020
181 L L 0.1537
182 S L -0.2090
183 K L -0.7246
184 A L -0.4024
185 D L -1.7424
186 Y L 0.0000
187 E L -1.4513
188 K L -1.9695
189 H L -0.9435
190 K L -1.6636
191 V L 0.1093
192 Y L 0.0000
193 A L -0.0256
194 C L 0.0000
195 E L -0.7244
196 V L 0.0000
197 T L -0.0630
198 H L 0.0000
199 Q L -1.2329
200 G L -0.3644
201 L L 0.1462
202 S L -0.2114
203 S L -0.2854
204 P L -0.1454
205 V L 0.4176
206 T L -0.2027
207 K L -0.7373
208 S L -0.2826
209 F L 0.0993
210 N L -0.5216
211 R L -0.8801
212 G L -0.9021
213 E L -1.9065
1 E H -1.6870
2 V H 0.1742
3 Q H -0.6621
4 L H 0.0000
5 V H 1.4468
6 E H 0.0000
7 S H -0.2624
8 G H -0.3489
9 G H -0.2917
10 G H -0.0450
11 L H 0.3270
12 V H 0.0000
13 Q H -1.2453
14 P H -0.4332
15 G H -0.4644
16 G H -0.1613
17 S H -0.3483
18 L H -0.1197
19 R H -1.8710
20 L H 0.0000
21 S H -0.0190
22 C H 0.0000
23 A H 0.0291
24 A H 0.0000
25 S H -0.2605
26 G H -0.3543
27 Y H 0.1334
28 T H -0.0286
29 F H 0.0000
30 T H -0.2622
31 N H -1.2462
32 Y H -0.0611
33 G H -0.0490
34 M H 0.0000
35 N H 0.0000
36 W H 0.0000
37 V H 0.0000
38 R H -0.2066
39 Q H -0.1624
40 A H -0.0599
41 P H -0.3395
42 G H -0.8274
43 K H -1.8175
44 G H -0.4829
45 L H 0.0000
46 E H -0.8594
47 W H 0.0000
48 V H 0.0000
49 G H 0.0000
50 W H 0.2435
51 I H 0.0000
52 N H -0.2808
53 T H 0.0000
54 Y H 1.3048
55 T H 0.1563
56 G H -0.4805
57 E H -1.8689
58 P H -0.4683
59 T H -0.0103
60 Y H 0.2353
61 A H 0.0000
62 A H -0.2752
63 D H -1.7785
64 F H 0.0000
65 K H -2.0376
66 R H -2.2260
67 R H -0.7243
68 F H 0.0000
69 T H -0.0395
70 F H 0.0000
71 S H 0.0075
72 L H 0.2535
73 D H -0.5893
74 T H -0.2191
75 S H -0.5303
76 K H -1.7491
77 S H -0.3750
78 T H 0.0000
79 A H 0.0000
80 Y H 0.1716
81 L H 0.0000
82 Q H -0.7805
83 M H 0.0000
84 N H -1.3226
85 S H -0.4118
86 L H 0.0000
87 R H -1.3884
88 A H -0.5317
89 E H -1.8092
90 D H 0.0000
91 T H -0.0124
92 A H 0.0000
93 V H 0.4833
94 Y H 0.0000
95 Y H 0.0000
96 C H 0.0000
97 A H 0.0000
98 K H 0.0000
99 Y H 0.0000
100 P H 0.0000
101 H H -0.9059
102 Y H 0.5206
103 Y H 1.3135
104 G H -0.2588
105 S H -0.3099
106 S H -0.1265
107 H H -0.0519
108 W H 0.3712
109 Y H 0.0000
110 F H 0.0000
111 D H -0.4200
112 V H 0.2948
113 W H 0.1866
114 G H 0.0000
115 Q H -1.2118
116 G H -0.2946
117 T H 0.0258
118 L H 0.3230
119 V H 0.0000
120 T H 0.0285
121 V H 0.0000
122 S H -0.0829
123 S H -0.3375
124 A H -0.0372
125 S H -0.2113
126 T H -0.2453
127 K H -0.9476
128 G H -0.3018
129 P H -0.0656
130 S H -0.0991
131 V H 0.0000
132 F H 0.0000
133 P H -0.0605
134 L H 0.0000
135 A H 0.0175
136 P H 0.0000
137 S H -0.2129
144 G H -0.4794
145 T H -0.1992
146 A H -0.0207
147 A H 0.0000
148 L H 0.0000
149 G H 0.0000
150 C H 0.0000
151 L H 0.0000
152 V H 0.0000
153 K H -0.2578
154 D H -0.5224
155 Y H 0.0000
156 F H 0.1002
157 P H 0.0000
158 E H -0.6545
159 P H -0.2938
160 V H 0.1665
161 T H -0.0383
162 V H 0.2164
163 S H -0.0312
164 W H 0.0000
165 N H -0.2172
166 S H -0.3217
167 G H -0.4007
168 A H 0.0387
169 L H 0.2791
170 T H -0.0587
171 S H -0.2662
172 G H -0.1821
173 V H 0.3332
174 H H -0.0500
175 T H -0.0601
176 F H 0.0000
177 P H -0.1706
178 A H 0.0473
179 V H 0.5868
180 L H 1.3366
181 Q H 0.0318
182 S H -0.2820
183 S H -0.2970
184 G H -0.2398
185 L H 0.2519
186 Y H 0.3815
187 S H 0.0000
188 L H 0.0000
189 S H 0.0000
190 S H 0.0000
191 V H 0.0000
192 V H 0.0000
193 T H -0.0122
194 V H 0.0000
195 P H -0.2876
196 S H -0.2242
197 S H -0.2416
198 S H -0.0253
199 L H 0.1318
200 G H -0.4383
201 T H -0.2813
202 Q H -0.6997
203 T H -0.1676
204 Y H 0.0000
205 I H 0.1480
206 C H 0.0000
207 N H -0.3882
208 V H 0.0000
209 N H -0.7242
210 H H 0.0000
211 K H -1.8782
212 P H -0.4049
213 S H -0.3102
214 N H -1.5050
215 T H -0.5541
216 K H -1.6937
217 V H -0.2275
218 D H -1.8075
219 K H -1.0237
220 K H -1.7166
221 V H 0.0000
222 E H -1.3353
223 P H -0.6885
224 K H -1.7250
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
YR103H -0.3019 -0.0103 View CSV PDB
VE94L -0.601 -0.0068 View CSV PDB
VK5H -0.3859 -0.0079 View CSV PDB
VD94L -0.4005 -0.0075 View CSV PDB
VR5H -0.2841 -0.0082 View CSV PDB
YE103H -0.1302 -0.0098 View CSV PDB
VK110L -0.0813 -0.0102 View CSV PDB
LK180H 0.1762 -0.0107 View CSV PDB
LD154L 0.1721 -0.0103 View CSV PDB
LR180H 0.1868 -0.0109 View CSV PDB
VR110L 0.2227 -0.0111 View CSV PDB
LK154L 0.453 -0.0116 View CSV PDB