Project name: 54055ffdcdca4ad

Status: done

Started: 2025-07-21 12:41:32
Settings
Chain sequence(s) A: KIERGTILTQPGVFGVFTMFKLRPDWNKVPAMERKGAAEEVKKLIEKHKDNVLVDLYLTRGLETNSDFFFRINAYDLAKAQTFMREFRSTTIGKNADVFETLVGVTKPLNYISKDKSPGLNAGLSSATYSGPAPRYVIVIPVKKNAEWWNMSPEERLKEMEVHTTPTLAYLVNVKRKLYHSTGLDDTDFITYFETDDLTAFNNLMLSLAQTTLGTIHSPEDVIKALAD
input PDB
Selected Chain(s) A
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]                                                (00:00:00)
[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 A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:03:21)
[INFO]       Auto_mut: Residue number 179 from chain A and a score of 1.117 (valine) selected for  
                       automated muatation                                                         (00:03:22)
[INFO]       Auto_mut: Residue number 213 from chain A and a score of 0.747 (leucine) selected for 
                       automated muatation                                                         (00:03:22)
[INFO]       Auto_mut: Residue number 106 from chain A and a score of 0.669 (phenylalanine)        
                       selected for automated muatation                                            (00:03:22)
[INFO]       Auto_mut: Residue number 178 from chain A and a score of 0.569 (leucine) selected for 
                       automated muatation                                                         (00:03:22)
[INFO]       Auto_mut: Residue number 215 from chain A and a score of 0.550 (leucine) selected for 
                       automated muatation                                                         (00:03:22)
[INFO]       Auto_mut: Residue number 176 from chain A and a score of 0.539 (alanine) selected for 
                       automated muatation                                                         (00:03:22)
[INFO]       Auto_mut: Mutating residue number 179 from chain A (valine) into glutamic acid        (00:03:22)
[INFO]       Auto_mut: Mutating residue number 179 from chain A (valine) into aspartic acid        (00:03:22)
[INFO]       Auto_mut: Mutating residue number 213 from chain A (leucine) into glutamic acid       (00:03:22)
[INFO]       Auto_mut: Mutating residue number 179 from chain A (valine) into arginine             (00:05:22)
[INFO]       Auto_mut: Mutating residue number 179 from chain A (valine) into lysine               (00:05:26)
[INFO]       Auto_mut: Mutating residue number 213 from chain A (leucine) into lysine              (00:05:26)
[INFO]       Auto_mut: Mutating residue number 213 from chain A (leucine) into aspartic acid       (00:07:27)
[INFO]       Auto_mut: Mutating residue number 106 from chain A (phenylalanine) into glutamic acid 
                       Mutating residue number 106 from chain A (phenylalanine) into glutamic acid (00:07:37)
[INFO]       Auto_mut: Mutating residue number 106 from chain A (phenylalanine) into aspartic acid 
                       Mutating residue number 106 from chain A (phenylalanine) into aspartic acid (00:07:39)
[INFO]       Auto_mut: Mutating residue number 213 from chain A (leucine) into arginine            (00:09:34)
[INFO]       Auto_mut: Mutating residue number 106 from chain A (phenylalanine) into lysine        (00:09:42)
[INFO]       Auto_mut: Mutating residue number 106 from chain A (phenylalanine) into arginine      (00:09:42)
[INFO]       Auto_mut: Mutating residue number 178 from chain A (leucine) into glutamic acid       (00:11:41)
[INFO]       Auto_mut: Mutating residue number 178 from chain A (leucine) into aspartic acid       (00:11:44)
[INFO]       Auto_mut: Mutating residue number 215 from chain A (leucine) into glutamic acid       (00:12:07)
[INFO]       Auto_mut: Mutating residue number 178 from chain A (leucine) into arginine            (00:13:48)
[INFO]       Auto_mut: Mutating residue number 178 from chain A (leucine) into lysine              (00:13:49)
[INFO]       Auto_mut: Mutating residue number 215 from chain A (leucine) into lysine              (00:14:22)
[INFO]       Auto_mut: Mutating residue number 215 from chain A (leucine) into aspartic acid       (00:15:58)
[INFO]       Auto_mut: Mutating residue number 176 from chain A (alanine) into glutamic acid       (00:15:59)
[INFO]       Auto_mut: Mutating residue number 176 from chain A (alanine) into aspartic acid       (00:17:04)
[INFO]       Auto_mut: Mutating residue number 176 from chain A (alanine) into lysine              (00:18:01)
[INFO]       Auto_mut: Mutating residue number 215 from chain A (leucine) into arginine            (00:18:07)
[INFO]       Auto_mut: Mutating residue number 176 from chain A (alanine) into arginine            (00:19:08)
[INFO]       Auto_mut: Effect of mutation residue number 179 from chain A (valine) into glutamic   
                       acid: Energy difference: -0.2725 kcal/mol, Difference in average score from 
                       the base case: -0.0698                                                      (00:21:15)
[INFO]       Auto_mut: Effect of mutation residue number 179 from chain A (valine) into lysine:    
                       Energy difference: -0.7647 kcal/mol, Difference in average score from the   
                       base case: -0.0624                                                          (00:21:15)
[INFO]       Auto_mut: Effect of mutation residue number 179 from chain A (valine) into aspartic   
                       acid: Energy difference: 0.0056 kcal/mol, Difference in average score from  
                       the base case: -0.0615                                                      (00:21:15)
[INFO]       Auto_mut: Effect of mutation residue number 179 from chain A (valine) into arginine:  
                       Energy difference: -0.9862 kcal/mol, Difference in average score from the   
                       base case: -0.0706                                                          (00:21:15)
[INFO]       Auto_mut: Effect of mutation residue number 213 from chain A (leucine) into glutamic  
                       acid: Energy difference: 0.3578 kcal/mol, Difference in average score from  
                       the base case: -0.0571                                                      (00:21:15)
[INFO]       Auto_mut: Effect of mutation residue number 213 from chain A (leucine) into lysine:   
                       Energy difference: -0.2892 kcal/mol, Difference in average score from the   
                       base case: -0.0421                                                          (00:21:15)
[INFO]       Auto_mut: Effect of mutation residue number 213 from chain A (leucine) into aspartic  
                       acid: Energy difference: 0.7358 kcal/mol, Difference in average score from  
                       the base case: -0.0568                                                      (00:21:15)
[INFO]       Auto_mut: Effect of mutation residue number 213 from chain A (leucine) into arginine: 
                       Energy difference: -1.4766 kcal/mol, Difference in average score from the   
                       base case: -0.0457                                                          (00:21:15)
[INFO]       Auto_mut: Effect of mutation residue number 106 from chain A (phenylalanine) into     
                       glutamic acid: Energy difference: 0.9164 kcal/mol, Difference in average    
                       score from the base case: -0.0358                                           (00:21:15)
[INFO]       Auto_mut: Effect of mutation residue number 106 from chain A (phenylalanine) into     
                       lysine: Energy difference: 0.4312 kcal/mol, Difference in average score     
                       from the base case: -0.0291                                                 (00:21:15)
[INFO]       Auto_mut: Effect of mutation residue number 106 from chain A (phenylalanine) into     
                       aspartic acid: Energy difference: 0.9489 kcal/mol, Difference in average    
                       score from the base case: -0.0430                                           (00:21:15)
[INFO]       Auto_mut: Effect of mutation residue number 106 from chain A (phenylalanine) into     
                       arginine: Energy difference: 0.3517 kcal/mol, Difference in average score   
                       from the base case: -0.0479                                                 (00:21:15)
[INFO]       Auto_mut: Effect of mutation residue number 178 from chain A (leucine) into glutamic  
                       acid: Energy difference: 2.2089 kcal/mol, Difference in average score from  
                       the base case: -0.0107                                                      (00:21:15)
[INFO]       Auto_mut: Effect of mutation residue number 178 from chain A (leucine) into lysine:   
                       Energy difference: -0.2318 kcal/mol, Difference in average score from the   
                       base case: -0.0125                                                          (00:21:15)
[INFO]       Auto_mut: Effect of mutation residue number 178 from chain A (leucine) into aspartic  
                       acid: Energy difference: 0.8438 kcal/mol, Difference in average score from  
                       the base case: -0.0146                                                      (00:21:15)
[INFO]       Auto_mut: Effect of mutation residue number 178 from chain A (leucine) into arginine: 
                       Energy difference: 0.6046 kcal/mol, Difference in average score from the    
                       base case: -0.0115                                                          (00:21:15)
[INFO]       Auto_mut: Effect of mutation residue number 215 from chain A (leucine) into glutamic  
                       acid: Energy difference: 1.4835 kcal/mol, Difference in average score from  
                       the base case: -0.0175                                                      (00:21:15)
[INFO]       Auto_mut: Effect of mutation residue number 215 from chain A (leucine) into lysine:   
                       Energy difference: 1.4895 kcal/mol, Difference in average score from the    
                       base case: -0.0184                                                          (00:21:15)
[INFO]       Auto_mut: Effect of mutation residue number 215 from chain A (leucine) into aspartic  
                       acid: Energy difference: 2.3026 kcal/mol, Difference in average score from  
                       the base case: -0.0362                                                      (00:21:15)
[INFO]       Auto_mut: Effect of mutation residue number 215 from chain A (leucine) into arginine: 
                       Energy difference: 1.5429 kcal/mol, Difference in average score from the    
                       base case: -0.0234                                                          (00:21:15)
[INFO]       Auto_mut: Effect of mutation residue number 176 from chain A (alanine) into glutamic  
                       acid: Energy difference: -0.1094 kcal/mol, Difference in average score from 
                       the base case: -0.0341                                                      (00:21:15)
[INFO]       Auto_mut: Effect of mutation residue number 176 from chain A (alanine) into lysine:   
                       Energy difference: -0.1965 kcal/mol, Difference in average score from the   
                       base case: -0.0357                                                          (00:21:15)
[INFO]       Auto_mut: Effect of mutation residue number 176 from chain A (alanine) into aspartic  
                       acid: Energy difference: 0.0749 kcal/mol, Difference in average score from  
                       the base case: -0.0345                                                      (00:21:15)
[INFO]       Auto_mut: Effect of mutation residue number 176 from chain A (alanine) into arginine: 
                       Energy difference: -0.2236 kcal/mol, Difference in average score from the   
                       base case: -0.0316                                                          (00:21:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:21:20)
Show buried residues
Minimal score value
-4.3535
Maximal score value
1.1171
Average score
-0.9521
Total score value
-217.0721
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
8 K A -3.1363
9 I A -2.5776
10 E A -3.1463
11 R A -2.1446
12 G A -1.5658
13 T A -1.2491
14 I A 0.0000
15 L A -0.5828
16 T A -0.7562
17 Q A -0.8856
18 P A -0.9862
19 G A -0.9563
20 V A 0.0000
21 F A 0.0795
22 G A 0.0000
23 V A 0.0000
24 F A 0.0000
25 T A 0.0000
26 M A 0.0000
27 F A 0.0000
28 K A -1.7617
29 L A -1.7307
30 R A -2.2977
31 P A -1.5701
32 D A -1.8576
33 W A 0.0000
34 N A -2.6711
35 K A -2.6229
36 V A -1.7088
37 P A -1.2913
38 A A -1.3135
39 M A -0.5070
40 E A -1.8074
41 R A -2.4517
42 K A -2.9964
43 G A -2.2460
44 A A 0.0000
45 A A 0.0000
46 E A -3.5110
47 E A -2.5286
48 V A 0.0000
49 K A -3.1707
50 K A -3.8457
51 L A 0.0000
52 I A -2.8035
53 E A -4.0025
54 K A -3.8344
55 H A -3.3179
56 K A -4.3535
57 D A -4.2384
58 N A -2.6373
59 V A 0.0000
60 L A -1.2114
61 V A 0.0000
62 D A 0.0000
63 L A 0.0000
64 Y A 0.0000
65 L A -0.3312
66 T A 0.0000
67 R A -1.8343
68 G A -0.9102
69 L A -0.1299
70 E A -1.0533
71 T A -1.2066
72 N A -1.4884
73 S A 0.0000
74 D A 0.0000
75 F A 0.0000
76 F A 0.0000
77 F A 0.0000
78 R A 0.0000
79 I A 0.0000
80 N A 0.0000
81 A A 0.0000
82 Y A 0.2451
83 D A -0.9604
84 L A -0.4368
85 A A -0.7464
86 K A -1.6042
87 A A 0.0000
88 Q A -1.7388
89 T A -1.7510
90 F A 0.0000
91 M A 0.0000
92 R A -3.2982
93 E A -2.6630
94 F A 0.0000
95 R A -3.5988
96 S A -2.3812
97 T A 0.0000
98 T A -1.3639
99 I A 0.0000
100 G A 0.0000
101 K A -2.7567
102 N A -2.4155
103 A A -1.9831
104 D A -2.1371
105 V A -0.1451
106 F A 0.6694
107 E A -0.2914
108 T A -0.0451
109 L A 0.0000
110 V A 0.0000
111 G A 0.0000
112 V A 0.1039
113 T A 0.0000
114 K A -1.5906
115 P A -0.7511
116 L A -0.1158
117 N A -1.1141
118 Y A -1.5724
119 I A 0.0000
120 S A -1.9722
121 K A -3.0960
122 D A -3.6759
123 K A -3.3450
124 S A 0.0000
125 P A -2.0739
126 G A -1.1867
127 L A -0.5818
128 N A -1.0827
129 A A -0.5579
130 G A -0.0893
131 L A 0.1529
132 S A -0.1449
133 S A -0.0168
134 A A 0.3980
135 T A 0.3421
136 Y A 0.3023
137 S A -0.1026
138 G A -0.6067
139 P A -0.9401
140 A A -0.6153
141 P A -1.3033
142 R A -1.8032
143 Y A -0.5313
144 V A 0.0000
145 I A 0.0000
146 V A 0.0000
147 I A 0.5069
148 P A -0.1533
149 V A -0.7625
150 K A -2.3558
151 K A -2.0430
152 N A -2.4425
153 A A -1.7659
154 E A -2.3774
155 W A -1.7163
156 W A -0.7577
157 N A -1.7690
158 M A -1.4811
159 S A -1.6363
160 P A -2.1857
161 E A -3.4822
162 E A -3.6336
163 R A -2.3954
164 L A -2.6175
165 K A -3.0753
166 E A -2.4499
167 M A -1.2806
168 E A -0.7620
169 V A 0.4424
170 H A -0.3602
171 T A 0.0000
172 T A 0.3758
173 P A 0.0460
174 T A 0.0000
175 L A 0.4498
176 A A 0.5388
177 Y A 0.3394
178 L A 0.5686
179 V A 1.1171
180 N A -0.0896
181 V A 0.0000
182 K A -1.0022
183 R A -0.8616
184 K A -0.2483
185 L A 0.4988
186 Y A 0.0000
187 H A -0.1969
188 S A 0.0000
189 T A -0.8757
190 G A -0.6854
191 L A -0.1349
192 D A -1.2530
193 D A -2.2411
194 T A 0.0000
195 D A 0.0000
196 F A -0.2392
197 I A 0.0000
198 T A 0.3487
199 Y A 0.0000
200 F A 0.0000
201 E A 0.0000
202 T A 0.0000
203 D A -1.3629
204 D A -1.1724
205 L A -0.7666
206 T A -0.9289
207 A A -0.6638
208 F A 0.0000
209 N A -1.3603
210 N A -1.0314
211 L A 0.0000
212 M A 0.2406
213 L A 0.7467
214 S A 0.0334
215 L A 0.5499
216 A A 0.1247
217 Q A -0.6043
231 T A 0.0782
232 T A 0.0769
233 L A 0.3873
234 G A 0.0000
235 T A -0.2511
236 I A -0.4026
237 H A -0.9966
238 S A -0.9275
239 P A -1.3424
240 E A -2.5462
241 D A -2.7590
242 V A 0.0000
243 I A 0.0000
244 K A -3.3722
245 A A -1.9662
246 L A 0.0000
247 A A 0.0000
248 D A -2.6340
Download PDB file
View in 3Dmol
Play the video

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
VR179A -0.9862 -0.0706 View CSV PDB
LR213A -1.4766 -0.0457 View CSV PDB
VK179A -0.7647 -0.0624 View CSV PDB
LK213A -0.2892 -0.0421 View CSV PDB
AK176A -0.1965 -0.0357 View CSV PDB
AR176A -0.2236 -0.0316 View CSV PDB
LK178A -0.2318 -0.0125 View CSV PDB
FR106A 0.3517 -0.0479 View CSV PDB
FK106A 0.4312 -0.0291 View CSV PDB
LR178A 0.6046 -0.0115 View CSV PDB
LD215A 2.3026 -0.0362 View CSV PDB
LR215A 1.5429 -0.0234 View CSV PDB
 
Laboratory of Theory of Biopolymers 2018