Project name: 8d85

Status: done

Started: 2025-07-14 15:20:04
Settings
Chain sequence(s) C: LTLPRVQCRASRYPIAVDCSWTLPPAPNSTSPVSFIATYRLGMAARGHSWPCLQQTPTSTSCTITDVQLFSMAPYVLNVTAVHPWGSSSSFVPFITEHIIKPDPPEGVRLSPLAERQLQVQWEPPGSWPFPEIFSLKYWIRYKRQGAARFHRVGPIEATSFILRAVRPRARYYVQVAAQDLTDYGELSDWSLPATATMSLG
input PDB
Selected Chain(s) C
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 C 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                                          (00:00:43)
[INFO]       Auto_mut: Residue number 97 from chain C and a score of 2.238 (phenylalanine)         
                       selected for automated muatation                                            (00:00:44)
[INFO]       Auto_mut: Residue number 28 from chain C and a score of 2.073 (leucine) selected for  
                       automated muatation                                                         (00:00:44)
[INFO]       Auto_mut: Residue number 109 from chain C and a score of 2.056 (valine) selected for  
                       automated muatation                                                         (00:00:44)
[INFO]       Auto_mut: Residue number 63 from chain C and a score of 1.769 (isoleucine) selected   
                       for automated muatation                                                     (00:00:44)
[INFO]       Auto_mut: Residue number 118 from chain C and a score of 1.554 (phenylalanine)        
                       selected for automated muatation                                            (00:00:44)
[INFO]       Auto_mut: Residue number 160 from chain C and a score of 1.550 (isoleucine) selected  
                       for automated muatation                                                     (00:00:44)
[INFO]       Auto_mut: Mutating residue number 28 from chain C (leucine) into glutamic acid        (00:00:44)
[INFO]       Auto_mut: Mutating residue number 97 from chain C (phenylalanine) into glutamic acid  
                       Mutating residue number 97 from chain C (phenylalanine) into glutamic acid  (00:00:44)
[INFO]       Auto_mut: Mutating residue number 97 from chain C (phenylalanine) into aspartic acid  
                       Mutating residue number 97 from chain C (phenylalanine) into aspartic acid  (00:00:44)
[INFO]       Auto_mut: Mutating residue number 97 from chain C (phenylalanine) into arginine       (00:01:28)
[INFO]       Auto_mut: Mutating residue number 28 from chain C (leucine) into lysine               (00:01:31)
[INFO]       Auto_mut: Mutating residue number 97 from chain C (phenylalanine) into lysine         (00:01:33)
[INFO]       Auto_mut: Mutating residue number 28 from chain C (leucine) into aspartic acid        (00:02:20)
[INFO]       Auto_mut: Mutating residue number 109 from chain C (valine) into glutamic acid        (00:02:28)
[INFO]       Auto_mut: Mutating residue number 109 from chain C (valine) into aspartic acid        (00:02:30)
[INFO]       Auto_mut: Mutating residue number 28 from chain C (leucine) into arginine             (00:03:03)
[INFO]       Auto_mut: Mutating residue number 109 from chain C (valine) into lysine               (00:03:12)
[INFO]       Auto_mut: Mutating residue number 109 from chain C (valine) into arginine             (00:03:13)
[INFO]       Auto_mut: Mutating residue number 63 from chain C (isoleucine) into glutamic acid     (00:03:54)
[INFO]       Auto_mut: Mutating residue number 63 from chain C (isoleucine) into aspartic acid     (00:03:56)
[INFO]       Auto_mut: Mutating residue number 118 from chain C (phenylalanine) into glutamic acid 
                       Mutating residue number 118 from chain C (phenylalanine) into glutamic acid (00:03:57)
[INFO]       Auto_mut: Mutating residue number 63 from chain C (isoleucine) into arginine          (00:04:41)
[INFO]       Auto_mut: Mutating residue number 63 from chain C (isoleucine) into lysine            (00:04:41)
[INFO]       Auto_mut: Mutating residue number 118 from chain C (phenylalanine) into lysine        (00:04:45)
[INFO]       Auto_mut: Mutating residue number 118 from chain C (phenylalanine) into aspartic acid 
                       Mutating residue number 118 from chain C (phenylalanine) into aspartic acid (00:05:38)
[INFO]       Auto_mut: Mutating residue number 160 from chain C (isoleucine) into glutamic acid    (00:05:42)
[INFO]       Auto_mut: Mutating residue number 160 from chain C (isoleucine) into aspartic acid    (00:05:48)
[INFO]       Auto_mut: Mutating residue number 118 from chain C (phenylalanine) into arginine      (00:06:24)
[INFO]       Auto_mut: Mutating residue number 160 from chain C (isoleucine) into lysine           (00:06:29)
[INFO]       Auto_mut: Mutating residue number 160 from chain C (isoleucine) into arginine         (00:06:35)
[INFO]       Auto_mut: Effect of mutation residue number 97 from chain C (phenylalanine) into      
                       glutamic acid: Energy difference: 0.9248 kcal/mol, Difference in average    
                       score from the base case: -0.0527                                           (00:07:26)
[INFO]       Auto_mut: Effect of mutation residue number 97 from chain C (phenylalanine) into      
                       lysine: Energy difference: -0.2022 kcal/mol, Difference in average score    
                       from the base case: -0.0446                                                 (00:07:26)
[INFO]       Auto_mut: Effect of mutation residue number 97 from chain C (phenylalanine) into      
                       aspartic acid: Energy difference: 1.0294 kcal/mol, Difference in average    
                       score from the base case: -0.0489                                           (00:07:26)
[INFO]       Auto_mut: Effect of mutation residue number 97 from chain C (phenylalanine) into      
                       arginine: Energy difference: -0.1935 kcal/mol, Difference in average score  
                       from the base case: -0.0513                                                 (00:07:26)
[INFO]       Auto_mut: Effect of mutation residue number 28 from chain C (leucine) into glutamic   
                       acid: Energy difference: -0.3884 kcal/mol, Difference in average score from 
                       the base case: -0.0507                                                      (00:07:26)
[INFO]       Auto_mut: Effect of mutation residue number 28 from chain C (leucine) into lysine:    
                       Energy difference: -0.1225 kcal/mol, Difference in average score from the   
                       base case: -0.0498                                                          (00:07:26)
[INFO]       Auto_mut: Effect of mutation residue number 28 from chain C (leucine) into aspartic   
                       acid: Energy difference: -0.6847 kcal/mol, Difference in average score from 
                       the base case: -0.0542                                                      (00:07:26)
[INFO]       Auto_mut: Effect of mutation residue number 28 from chain C (leucine) into arginine:  
                       Energy difference: -1.6886 kcal/mol, Difference in average score from the   
                       base case: -0.0520                                                          (00:07:26)
[INFO]       Auto_mut: Effect of mutation residue number 109 from chain C (valine) into glutamic   
                       acid: Energy difference: -0.7220 kcal/mol, Difference in average score from 
                       the base case: -0.0785                                                      (00:07:26)
[INFO]       Auto_mut: Effect of mutation residue number 109 from chain C (valine) into lysine:    
                       Energy difference: -0.7654 kcal/mol, Difference in average score from the   
                       base case: -0.0752                                                          (00:07:26)
[INFO]       Auto_mut: Effect of mutation residue number 109 from chain C (valine) into aspartic   
                       acid: Energy difference: 0.0033 kcal/mol, Difference in average score from  
                       the base case: -0.0835                                                      (00:07:26)
[INFO]       Auto_mut: Effect of mutation residue number 109 from chain C (valine) into arginine:  
                       Energy difference: -1.1607 kcal/mol, Difference in average score from the   
                       base case: -0.0790                                                          (00:07:26)
[INFO]       Auto_mut: Effect of mutation residue number 63 from chain C (isoleucine) into         
                       glutamic acid: Energy difference: 0.0989 kcal/mol, Difference in average    
                       score from the base case: -0.0527                                           (00:07:26)
[INFO]       Auto_mut: Effect of mutation residue number 63 from chain C (isoleucine) into lysine: 
                       Energy difference: -0.1937 kcal/mol, Difference in average score from the   
                       base case: -0.0512                                                          (00:07:26)
[INFO]       Auto_mut: Effect of mutation residue number 63 from chain C (isoleucine) into         
                       aspartic acid: Energy difference: -0.2010 kcal/mol, Difference in average   
                       score from the base case: -0.0538                                           (00:07:26)
[INFO]       Auto_mut: Effect of mutation residue number 63 from chain C (isoleucine) into         
                       arginine: Energy difference: -0.6344 kcal/mol, Difference in average score  
                       from the base case: -0.0528                                                 (00:07:26)
[INFO]       Auto_mut: Effect of mutation residue number 118 from chain C (phenylalanine) into     
                       glutamic acid: Energy difference: 0.0804 kcal/mol, Difference in average    
                       score from the base case: -0.0551                                           (00:07:26)
[INFO]       Auto_mut: Effect of mutation residue number 118 from chain C (phenylalanine) into     
                       lysine: Energy difference: -0.3118 kcal/mol, Difference in average score    
                       from the base case: -0.0531                                                 (00:07:26)
[INFO]       Auto_mut: Effect of mutation residue number 118 from chain C (phenylalanine) into     
                       aspartic acid: Energy difference: 0.0203 kcal/mol, Difference in average    
                       score from the base case: -0.0512                                           (00:07:26)
[INFO]       Auto_mut: Effect of mutation residue number 118 from chain C (phenylalanine) into     
                       arginine: Energy difference: 0.0106 kcal/mol, Difference in average score   
                       from the base case: -0.0587                                                 (00:07:26)
[INFO]       Auto_mut: Effect of mutation residue number 160 from chain C (isoleucine) into        
                       glutamic acid: Energy difference: 0.5997 kcal/mol, Difference in average    
                       score from the base case: -0.0540                                           (00:07:26)
[INFO]       Auto_mut: Effect of mutation residue number 160 from chain C (isoleucine) into        
                       lysine: Energy difference: 0.2472 kcal/mol, Difference in average score     
                       from the base case: -0.0552                                                 (00:07:26)
[INFO]       Auto_mut: Effect of mutation residue number 160 from chain C (isoleucine) into        
                       aspartic acid: Energy difference: 1.0115 kcal/mol, Difference in average    
                       score from the base case: -0.0509                                           (00:07:26)
[INFO]       Auto_mut: Effect of mutation residue number 160 from chain C (isoleucine) into        
                       arginine: Energy difference: -0.8005 kcal/mol, Difference in average score  
                       from the base case: -0.0622                                                 (00:07:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:31)
Show buried residues
Minimal score value
-3.4214
Maximal score value
2.2384
Average score
-0.4607
Total score value
-92.6031
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
28 L C 2.0726
29 T C 1.1505
30 L C 1.1322
31 P C 0.0000
32 R C -0.8453
33 V C -0.3753
34 Q C -1.3729
35 C C -1.0249
36 R C -1.9208
37 A C 0.0000
38 S C -1.3022
39 R C -1.4304
40 Y C 0.0000
41 P C 0.0230
42 I C 0.3893
43 A C -0.5682
44 V C 0.0000
45 D C -1.2897
46 C C -0.6626
47 S C -0.6171
48 W C 0.0000
49 T C -0.0674
50 L C 0.6750
51 P C 0.1726
52 P C -0.3287
53 A C -0.2539
54 P C -1.0043
55 N C -1.5722
56 S C -1.0965
57 T C -0.6457
58 S C -0.5814
59 P C -0.1585
60 V C 0.6005
61 S C 0.6462
62 F C 0.0000
63 I C 1.7689
64 A C 0.0000
65 T C 0.6036
66 Y C 0.2747
67 R C -0.2886
68 L C 0.3844
69 G C 0.6911
70 M C 0.5720
71 A C -0.1496
72 A C -0.9027
73 R C -2.2271
74 G C -1.8942
75 H C -1.6699
76 S C -0.8152
77 W C 0.2924
78 P C 0.5720
79 C C 0.7719
80 L C 0.9820
81 Q C 0.0054
82 Q C -1.0899
83 T C -0.6839
84 P C -0.1403
85 T C -0.2360
86 S C -0.4014
87 T C 0.0382
88 S C -0.4092
89 C C 0.0000
90 T C -0.2459
91 I C 0.1534
92 T C -0.4684
93 D C -1.4634
94 V C -0.2617
95 Q C 0.0058
96 L C 1.0826
97 F C 2.2384
98 S C 1.3992
99 M C 1.4898
100 A C 1.0520
101 P C 0.6571
102 Y C 0.0000
103 V C 0.8870
104 L C 0.0000
105 N C 0.5643
106 V C 0.0000
107 T C 0.7825
108 A C 1.4724
109 V C 2.0561
110 H C 0.5969
111 P C 0.5971
112 W C 1.5471
113 G C 1.1480
114 S C 0.9623
115 S C 0.7239
116 S C 0.3740
117 S C 0.0000
118 F C 1.5543
119 V C 0.8584
120 P C 0.6717
121 F C 0.2847
122 I C 0.3568
123 T C 0.0000
124 E C 0.0644
125 H C -1.4511
126 I C -1.0402
127 I C 0.0000
128 K C -2.0243
129 P C 0.0000
130 D C -1.8973
131 P C -1.5336
132 P C 0.0000
133 E C -2.7538
134 G C -2.3382
135 V C 0.0000
136 R C -2.5584
137 L C -0.9464
138 S C -0.3269
139 P C 0.0386
140 L C 0.7444
141 A C -0.8251
142 E C -2.3038
143 R C -3.2488
144 Q C -2.0887
145 L C 0.0000
146 Q C -0.4880
147 V C 0.0000
148 Q C -2.3973
149 W C 0.0000
150 E C -3.1151
151 P C -1.8815
152 P C 0.0000
153 G C -1.2697
154 S C -0.7814
155 W C 0.0000
156 P C 0.2048
157 F C 0.7681
158 P C 0.0329
159 E C -0.5476
160 I C 1.5505
161 F C 1.1499
162 S C -0.0356
163 L C 0.0000
164 K C -1.2631
165 Y C 0.0000
166 W C -0.3970
167 I C 0.0000
168 R C -0.5606
169 Y C -0.7536
170 K C -2.1320
171 R C -3.3661
172 Q C -2.8328
173 G C -1.8656
174 A C -1.0843
175 A C -1.6800
176 R C -2.2606
177 F C -1.2310
178 H C -1.7959
179 R C -1.2905
180 V C -0.3463
181 G C -0.6214
182 P C -0.7087
183 I C -0.7930
184 E C -1.8094
185 A C -0.8644
186 T C -0.9789
187 S C -0.8673
188 F C -0.0721
189 I C -0.0550
190 L C 0.0000
191 R C -2.4117
192 A C -1.8654
193 V C -2.4625
194 R C -3.4214
195 P C -2.5692
196 R C -2.4211
197 A C -2.6931
198 R C -2.9323
199 Y C -1.6130
200 Y C -0.3338
201 V C 0.0000
202 Q C 0.0000
203 V C 0.0000
204 A C 0.0000
205 A C 0.0000
206 Q C -1.3770
207 D C -0.8846
208 L C -0.0628
209 T C -0.3927
210 D C -1.7794
211 Y C -0.9670
212 G C -1.9315
213 E C -2.6578
214 L C -1.4804
215 S C 0.0000
216 D C -1.9529
217 W C -0.5831
218 S C 0.0000
219 L C 0.7076
220 P C 0.5637
221 A C 0.0000
222 T C -0.4251
223 A C -0.7203
224 T C -0.9432
225 M C 0.0000
226 S C -0.5175
227 L C 0.4762
228 G C -0.8919
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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
VR109C -1.1607 -0.079 View CSV PDB
LR28C -1.6886 -0.052 View CSV PDB
VE109C -0.722 -0.0785 View CSV PDB
IR160C -0.8005 -0.0622 View CSV PDB
LD28C -0.6847 -0.0542 View CSV PDB
IR63C -0.6344 -0.0528 View CSV PDB
FK118C -0.3118 -0.0531 View CSV PDB
ID63C -0.201 -0.0538 View CSV PDB
FR97C -0.1935 -0.0513 View CSV PDB
FK97C -0.2022 -0.0446 View CSV PDB
FR118C 0.0106 -0.0587 View CSV PDB
IK160C 0.2472 -0.0552 View CSV PDB
 
Laboratory of Theory of Biopolymers 2018