Project name: 7u7n

Status: done

Started: 2025-07-17 13:35:04
Settings
Chain sequence(s) C: TLPRVQCRASRYPIAVDCSWTLPPAPNSTSPVSFIATYRLGMAARGHSWPCLQQTPTSTSCTITDVQLFSMAPYVLNVTAVHPWGSSSSFVPFITEHIIKPDPPEGVRLSPLAERQLQVQWEPPGSWPFPEIFSLKYWIRYKRQGAARFHRVGPIEATSFILRAVRPRARYYVQVAAQDLTDYGELSDWSLPATATMSLG
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]                                                (00:00:00)
[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 C 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                                          (00:00:54)
[INFO]       Auto_mut: Residue number 97 from chain C and a score of 2.259 (phenylalanine)         
                       selected for automated muatation                                            (00:00:55)
[INFO]       Auto_mut: Residue number 63 from chain C and a score of 1.665 (isoleucine) selected   
                       for automated muatation                                                     (00:00:55)
[INFO]       Auto_mut: Residue number 160 from chain C and a score of 1.513 (isoleucine) selected  
                       for automated muatation                                                     (00:00:55)
[INFO]       Auto_mut: Residue number 99 from chain C and a score of 1.491 (methionine) selected   
                       for automated muatation                                                     (00:00:55)
[INFO]       Auto_mut: Residue number 98 from chain C and a score of 1.486 (serine) selected for   
                       automated muatation                                                         (00:00:55)
[INFO]       Auto_mut: Residue number 118 from chain C and a score of 1.469 (phenylalanine)        
                       selected for automated muatation                                            (00:00:55)
[INFO]       Auto_mut: Mutating residue number 63 from chain C (isoleucine) into glutamic acid     (00:00:55)
[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  (00:00:55)
[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  (00:00:55)
[INFO]       Auto_mut: Mutating residue number 97 from chain C (phenylalanine) into arginine       (00:01:51)
[INFO]       Auto_mut: Mutating residue number 63 from chain C (isoleucine) into lysine            (00:01:53)
[INFO]       Auto_mut: Mutating residue number 97 from chain C (phenylalanine) into lysine         (00:01:55)
[INFO]       Auto_mut: Mutating residue number 63 from chain C (isoleucine) into aspartic acid     (00:02:52)
[INFO]       Auto_mut: Mutating residue number 160 from chain C (isoleucine) into glutamic acid    (00:02:55)
[INFO]       Auto_mut: Mutating residue number 160 from chain C (isoleucine) into aspartic acid    (00:03:05)
[INFO]       Auto_mut: Mutating residue number 63 from chain C (isoleucine) into arginine          (00:03:47)
[INFO]       Auto_mut: Mutating residue number 160 from chain C (isoleucine) into lysine           (00:03:51)
[INFO]       Auto_mut: Mutating residue number 160 from chain C (isoleucine) into arginine         (00:04:00)
[INFO]       Auto_mut: Mutating residue number 99 from chain C (methionine) into glutamic acid     (00:04:53)
[INFO]       Auto_mut: Mutating residue number 99 from chain C (methionine) into aspartic acid     (00:04:57)
[INFO]       Auto_mut: Mutating residue number 98 from chain C (serine) into glutamic acid         (00:05:04)
[INFO]       Auto_mut: Mutating residue number 99 from chain C (methionine) into lysine            (00:05:48)
[INFO]       Auto_mut: Mutating residue number 99 from chain C (methionine) into arginine          (00:05:51)
[INFO]       Auto_mut: Mutating residue number 98 from chain C (serine) into lysine                (00:06:00)
[INFO]       Auto_mut: Mutating residue number 98 from chain C (serine) into aspartic acid         (00:06:45)
[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 (00:06:50)
[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 (00:06:56)
[INFO]       Auto_mut: Mutating residue number 98 from chain C (serine) into arginine              (00:07:39)
[INFO]       Auto_mut: Mutating residue number 118 from chain C (phenylalanine) into lysine        (00:07:48)
[INFO]       Auto_mut: Mutating residue number 118 from chain C (phenylalanine) into arginine      (00:07:52)
[INFO]       Auto_mut: Effect of mutation residue number 97 from chain C (phenylalanine) into      
                       glutamic acid: Energy difference: 1.1519 kcal/mol, Difference in average    
                       score from the base case: -0.0518                                           (00:09:02)
[INFO]       Auto_mut: Effect of mutation residue number 97 from chain C (phenylalanine) into      
                       lysine: Energy difference: 0.4351 kcal/mol, Difference in average score     
                       from the base case: -0.0519                                                 (00:09:02)
[INFO]       Auto_mut: Effect of mutation residue number 97 from chain C (phenylalanine) into      
                       aspartic acid: Energy difference: 1.4998 kcal/mol, Difference in average    
                       score from the base case: -0.0465                                           (00:09:02)
[INFO]       Auto_mut: Effect of mutation residue number 97 from chain C (phenylalanine) into      
                       arginine: Energy difference: 0.0926 kcal/mol, Difference in average score   
                       from the base case: -0.0540                                                 (00:09:02)
[INFO]       Auto_mut: Effect of mutation residue number 63 from chain C (isoleucine) into         
                       glutamic acid: Energy difference: 0.8906 kcal/mol, Difference in average    
                       score from the base case: -0.0621                                           (00:09:02)
[INFO]       Auto_mut: Effect of mutation residue number 63 from chain C (isoleucine) into lysine: 
                       Energy difference: 0.3270 kcal/mol, Difference in average score from the    
                       base case: -0.0634                                                          (00:09:02)
[INFO]       Auto_mut: Effect of mutation residue number 63 from chain C (isoleucine) into         
                       aspartic acid: Energy difference: 0.8947 kcal/mol, Difference in average    
                       score from the base case: -0.0526                                           (00:09:02)
[INFO]       Auto_mut: Effect of mutation residue number 63 from chain C (isoleucine) into         
                       arginine: Energy difference: 0.2107 kcal/mol, Difference in average score   
                       from the base case: -0.0625                                                 (00:09:02)
[INFO]       Auto_mut: Effect of mutation residue number 160 from chain C (isoleucine) into        
                       glutamic acid: Energy difference: 0.2573 kcal/mol, Difference in average    
                       score from the base case: -0.0597                                           (00:09:02)
[INFO]       Auto_mut: Effect of mutation residue number 160 from chain C (isoleucine) into        
                       lysine: Energy difference: 0.0578 kcal/mol, Difference in average score     
                       from the base case: -0.0619                                                 (00:09:02)
[INFO]       Auto_mut: Effect of mutation residue number 160 from chain C (isoleucine) into        
                       aspartic acid: Energy difference: 0.5131 kcal/mol, Difference in average    
                       score from the base case: -0.0552                                           (00:09:02)
[INFO]       Auto_mut: Effect of mutation residue number 160 from chain C (isoleucine) into        
                       arginine: Energy difference: -1.0890 kcal/mol, Difference in average score  
                       from the base case: -0.0604                                                 (00:09:02)
[INFO]       Auto_mut: Effect of mutation residue number 99 from chain C (methionine) into         
                       glutamic acid: Energy difference: -1.7050 kcal/mol, Difference in average   
                       score from the base case: -0.0471                                           (00:09:02)
[INFO]       Auto_mut: Effect of mutation residue number 99 from chain C (methionine) into lysine: 
                       Energy difference: -2.0280 kcal/mol, Difference in average score from the   
                       base case: -0.0450                                                          (00:09:02)
[INFO]       Auto_mut: Effect of mutation residue number 99 from chain C (methionine) into         
                       aspartic acid: Energy difference: -1.7107 kcal/mol, Difference in average   
                       score from the base case: -0.0467                                           (00:09:02)
[INFO]       Auto_mut: Effect of mutation residue number 99 from chain C (methionine) into         
                       arginine: Energy difference: -1.9744 kcal/mol, Difference in average score  
                       from the base case: -0.0472                                                 (00:09:02)
[INFO]       Auto_mut: Effect of mutation residue number 98 from chain C (serine) into glutamic    
                       acid: Energy difference: -0.5031 kcal/mol, Difference in average score from 
                       the base case: -0.0112                                                      (00:09:02)
[INFO]       Auto_mut: Effect of mutation residue number 98 from chain C (serine) into lysine:     
                       Energy difference: 0.0590 kcal/mol, Difference in average score from the    
                       base case: -0.0145                                                          (00:09:02)
[INFO]       Auto_mut: Effect of mutation residue number 98 from chain C (serine) into aspartic    
                       acid: Energy difference: 0.6175 kcal/mol, Difference in average score from  
                       the base case: -0.0104                                                      (00:09:02)
[INFO]       Auto_mut: Effect of mutation residue number 98 from chain C (serine) into arginine:   
                       Energy difference: 0.4002 kcal/mol, Difference in average score from the    
                       base case: -0.0220                                                          (00:09:02)
[INFO]       Auto_mut: Effect of mutation residue number 118 from chain C (phenylalanine) into     
                       glutamic acid: Energy difference: 0.3659 kcal/mol, Difference in average    
                       score from the base case: -0.0553                                           (00:09:02)
[INFO]       Auto_mut: Effect of mutation residue number 118 from chain C (phenylalanine) into     
                       lysine: Energy difference: 0.2130 kcal/mol, Difference in average score     
                       from the base case: -0.0494                                                 (00:09:02)
[INFO]       Auto_mut: Effect of mutation residue number 118 from chain C (phenylalanine) into     
                       aspartic acid: Energy difference: 0.7630 kcal/mol, Difference in average    
                       score from the base case: -0.0589                                           (00:09:02)
[INFO]       Auto_mut: Effect of mutation residue number 118 from chain C (phenylalanine) into     
                       arginine: Energy difference: 0.4011 kcal/mol, Difference in average score   
                       from the base case: -0.0527                                                 (00:09:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:07)
Show buried residues
Minimal score value
-3.3953
Maximal score value
2.2592
Average score
-0.4604
Total score value
-92.0727
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
29 T C 0.2321
30 L C 0.8079
31 P C 0.0000
32 R C -1.4534
33 V C 0.0000
34 Q C -1.2158
35 C C -0.7378
36 R C -1.6862
37 A C 0.0000
38 S C -1.3905
39 R C -1.6196
40 Y C 0.0000
41 P C -0.1033
42 I C 0.0982
43 A C 0.0000
44 V C 0.0000
45 D C -0.9615
46 C C 0.0000
47 S C -0.8141
48 W C 0.0000
49 T C -0.5621
50 L C -0.0815
51 P C -0.2579
52 P C -0.5132
53 A C -0.6195
54 P C -0.9801
55 N C -1.5514
56 S C -1.0072
57 T C -0.5945
58 S C -0.4397
59 P C -0.1342
60 V C 0.3310
61 S C 0.5263
62 F C 0.0000
63 I C 1.6648
64 A C 0.0000
65 T C 0.3440
66 Y C 0.0000
67 R C -0.4652
68 L C 0.4011
69 G C 0.7237
70 M C 0.8695
71 A C -0.0062
72 A C -0.7620
73 R C -2.1945
74 G C -1.7734
75 H C -1.5149
76 S C -0.7967
77 W C 0.4203
78 P C 0.4703
79 C C 0.0000
80 L C 1.2191
81 Q C -0.0094
82 Q C -1.0442
83 T C -0.6727
84 P C -0.3199
85 T C -0.2618
86 S C -0.3948
87 T C -0.2160
88 S C -0.3762
89 C C 0.0000
90 T C 0.0836
91 I C 0.0000
92 T C -0.6139
93 D C -1.7233
94 V C 0.0000
95 Q C -0.3408
96 L C 1.0560
97 F C 2.2592
98 S C 1.4862
99 M C 1.4913
100 A C 0.9892
101 P C 0.4937
102 Y C 0.0000
103 V C 0.0000
104 L C 0.0000
105 N C 0.5258
106 V C 0.0000
107 T C 0.9066
108 A C 0.0000
109 V C 1.2082
110 H C 0.4481
111 P C 0.3431
112 W C 0.9531
113 G C 0.2430
114 S C 0.2351
115 S C 0.3531
116 S C 0.7124
117 S C 0.6602
118 F C 1.4694
119 V C 0.8653
120 P C 0.5775
121 F C 0.0000
122 I C 0.5229
123 T C 0.0000
124 E C 0.0000
125 H C -1.3001
126 I C -0.9987
127 I C 0.0000
128 K C -2.1122
129 P C 0.0000
130 D C -1.9136
131 P C -1.4162
132 P C 0.0000
133 E C -2.4908
134 G C -1.9664
135 V C -1.6899
136 R C -2.4196
137 L C -0.7220
138 S C -0.4288
139 P C -0.2475
140 L C -0.1161
141 A C -1.0615
142 E C -3.0225
143 R C -3.2788
144 Q C -2.0132
145 L C 0.0000
146 Q C -0.2553
147 V C 0.0000
148 Q C -1.3312
149 W C 0.0000
150 E C -2.8246
151 P C -1.7691
152 P C 0.0000
153 G C -1.3465
154 S C -0.8666
155 W C 0.0000
156 P C 0.0910
157 F C 0.7822
158 P C 0.0765
159 E C -0.5358
160 I C 1.5132
161 F C 1.0774
162 S C 0.0504
163 L C 0.0000
164 K C -1.0093
165 Y C 0.0000
166 W C -0.4145
167 I C 0.0000
168 R C -0.8228
169 Y C -0.9538
170 K C -1.7364
171 R C -2.4946
172 Q C -2.0294
173 G C -1.6601
174 A C -0.9631
175 A C -1.4422
176 R C -2.1690
177 F C -1.3111
178 H C -1.8761
179 R C -1.8061
180 V C -0.6015
181 G C -0.6790
182 P C -0.7282
183 I C -0.7355
184 E C -1.7195
185 A C -1.0499
186 T C -0.9061
187 S C -0.2907
188 F C 0.4603
189 I C 0.4656
190 L C 0.0000
191 R C -2.4685
192 A C -1.9440
193 V C 0.0000
194 R C -3.3953
195 P C -2.5313
196 R C -2.3786
197 A C 0.0000
198 R C -2.3074
199 Y C 0.0000
200 Y C -0.0440
201 V C 0.0000
202 Q C -0.2120
203 V C 0.0000
204 A C 0.0000
205 A C 0.0000
206 Q C -1.1673
207 D C 0.0000
208 L C -0.3869
209 T C -0.5617
210 D C -1.8691
211 Y C -1.0500
212 G C -1.7063
213 E C -2.5610
214 L C -1.4651
215 S C 0.0000
216 D C -1.9852
217 W C -0.6758
218 S C 0.0000
219 L C 0.9547
220 P C 0.4724
221 A C 0.0012
222 T C -0.6022
223 A C -0.6561
224 T C -0.9092
225 M C 0.0000
226 S C -0.1490
227 L C 1.0399
228 G C -0.2875
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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
MR99C -1.9744 -0.0472 View CSV PDB
MK99C -2.028 -0.045 View CSV PDB
IR160C -1.089 -0.0604 View CSV PDB
SE98C -0.5031 -0.0112 View CSV PDB
IK160C 0.0578 -0.0619 View CSV PDB
FR97C 0.0926 -0.054 View CSV PDB
IR63C 0.2107 -0.0625 View CSV PDB
SK98C 0.059 -0.0145 View CSV PDB
FK118C 0.213 -0.0494 View CSV PDB
IK63C 0.327 -0.0634 View CSV PDB
FE118C 0.3659 -0.0553 View CSV PDB
FK97C 0.4351 -0.0519 View CSV PDB
 
Laboratory of Theory of Biopolymers 2018