Project name: KJ103

Status: done

Started: 2026-04-30 07:51:25
Settings
Chain sequence(s) A: MITSVWTKGVTPLTPEQFRYNNEDVIHAPYLAHQGWYDITKAFDGKDNLLCGAATAGNMLHWWFDQNKTEIEAYLSKHPDKQKIIFNNQELFDLKAAIDTKDSQTNSQLFNYFRDKAFPNLSARQLGVMPDLVLDMFINGYYLNVFKTQSTDVNRPYQDKDKRGGIFDAVFTRGDQTTLLTARHDLKNKGLNDISTIIKQELTEGRALALSHTYANVSISHVINLWGADFNAEGNLEAIYVTDSDANASIGMKKYFVGINAHGHVAISAKKIEGENIGAQVLGLFTLSSGKDIWQKLS
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                                          (00:03:28)
[INFO]       Auto_mut: Residue number 2 from chain A and a score of 1.911 (isoleucine) selected    
                       for automated muatation                                                     (00:03:29)
[INFO]       Auto_mut: Residue number 1 from chain A and a score of 1.646 omitted from automated   
                       muatation (excluded by the user).                                           (00:03:29)
[INFO]       Auto_mut: Residue number 3 from chain A and a score of 0.903 (threonine) selected for 
                       automated muatation                                                         (00:03:29)
[INFO]       Auto_mut: Residue number 219 from chain A and a score of 0.860 (isoleucine) selected  
                       for automated muatation                                                     (00:03:29)
[INFO]       Auto_mut: Residue number 146 from chain A and a score of 0.824 (phenylalanine)        
                       selected for automated muatation                                            (00:03:29)
[INFO]       Auto_mut: Residue number 31 from chain A and a score of 0.819 (leucine) selected for  
                       automated muatation                                                         (00:03:29)
[INFO]       Auto_mut: Residue number 217 from chain A and a score of 0.775 (valine) selected for  
                       automated muatation                                                         (00:03:29)
[INFO]       Auto_mut: Mutating residue number 2 from chain A (isoleucine) into glutamic acid      (00:03:29)
[INFO]       Auto_mut: Mutating residue number 2 from chain A (isoleucine) into aspartic acid      (00:03:29)
[INFO]       Auto_mut: Mutating residue number 3 from chain A (threonine) into glutamic acid       (00:03:29)
[INFO]       Auto_mut: Mutating residue number 2 from chain A (isoleucine) into lysine             (00:04:59)
[INFO]       Auto_mut: Mutating residue number 2 from chain A (isoleucine) into arginine           (00:05:00)
[INFO]       Auto_mut: Mutating residue number 3 from chain A (threonine) into lysine              (00:05:08)
[INFO]       Auto_mut: Mutating residue number 3 from chain A (threonine) into aspartic acid       (00:06:35)
[INFO]       Auto_mut: Mutating residue number 219 from chain A (isoleucine) into glutamic acid    (00:06:42)
[INFO]       Auto_mut: Mutating residue number 219 from chain A (isoleucine) into aspartic acid    (00:06:58)
[INFO]       Auto_mut: Mutating residue number 3 from chain A (threonine) into arginine            (00:08:03)
[INFO]       Auto_mut: Mutating residue number 219 from chain A (isoleucine) into lysine           (00:08:23)
[INFO]       Auto_mut: Mutating residue number 219 from chain A (isoleucine) into arginine         (00:08:33)
[INFO]       Auto_mut: Mutating residue number 146 from chain A (phenylalanine) into glutamic acid 
                       Mutating residue number 146 from chain A (phenylalanine) into glutamic acid (00:09:51)
[INFO]       Auto_mut: Mutating residue number 146 from chain A (phenylalanine) into aspartic acid 
                       Mutating residue number 146 from chain A (phenylalanine) into aspartic acid (00:10:10)
[INFO]       Auto_mut: Mutating residue number 31 from chain A (leucine) into glutamic acid        (00:10:27)
[INFO]       Auto_mut: Mutating residue number 146 from chain A (phenylalanine) into arginine      (00:11:44)
[INFO]       Auto_mut: Mutating residue number 146 from chain A (phenylalanine) into lysine        (00:11:46)
[INFO]       Auto_mut: Mutating residue number 31 from chain A (leucine) into lysine               (00:12:05)
[INFO]       Auto_mut: Mutating residue number 31 from chain A (leucine) into aspartic acid        (00:13:34)
[INFO]       Auto_mut: Mutating residue number 217 from chain A (valine) into glutamic acid        (00:13:43)
[INFO]       Auto_mut: Mutating residue number 217 from chain A (valine) into aspartic acid        (00:13:53)
[INFO]       Auto_mut: Mutating residue number 31 from chain A (leucine) into arginine             (00:15:08)
[INFO]       Auto_mut: Mutating residue number 217 from chain A (valine) into lysine               (00:15:20)
[INFO]       Auto_mut: Mutating residue number 217 from chain A (valine) into arginine             (00:15:25)
[INFO]       Auto_mut: Effect of mutation residue number 2 from chain A (isoleucine) into glutamic 
                       acid: Energy difference: 1.2251 kcal/mol, Difference in average score from  
                       the base case: -0.0483                                                      (00:17:04)
[INFO]       Auto_mut: Effect of mutation residue number 2 from chain A (isoleucine) into lysine:  
                       Energy difference: 0.2378 kcal/mol, Difference in average score from the    
                       base case: -0.0441                                                          (00:17:04)
[INFO]       Auto_mut: Effect of mutation residue number 2 from chain A (isoleucine) into aspartic 
                       acid: Energy difference: 1.5868 kcal/mol, Difference in average score from  
                       the base case: -0.0533                                                      (00:17:04)
[INFO]       Auto_mut: Effect of mutation residue number 2 from chain A (isoleucine) into          
                       arginine: Energy difference: 0.5040 kcal/mol, Difference in average score   
                       from the base case: -0.0431                                                 (00:17:04)
[INFO]       Auto_mut: Effect of mutation residue number 3 from chain A (threonine) into glutamic  
                       acid: Energy difference: 0.0587 kcal/mol, Difference in average score from  
                       the base case: -0.0203                                                      (00:17:04)
[INFO]       Auto_mut: Effect of mutation residue number 3 from chain A (threonine) into lysine:   
                       Energy difference: -0.3595 kcal/mol, Difference in average score from the   
                       base case: -0.0140                                                          (00:17:04)
[INFO]       Auto_mut: Effect of mutation residue number 3 from chain A (threonine) into aspartic  
                       acid: Energy difference: 0.0110 kcal/mol, Difference in average score from  
                       the base case: -0.0230                                                      (00:17:04)
[INFO]       Auto_mut: Effect of mutation residue number 3 from chain A (threonine) into arginine: 
                       Energy difference: 0.0342 kcal/mol, Difference in average score from the    
                       base case: -0.0208                                                          (00:17:05)
[INFO]       Auto_mut: Effect of mutation residue number 219 from chain A (isoleucine) into        
                       glutamic acid: Energy difference: 1.1229 kcal/mol, Difference in average    
                       score from the base case: -0.0053                                           (00:17:05)
[INFO]       Auto_mut: Effect of mutation residue number 219 from chain A (isoleucine) into        
                       lysine: Energy difference: 0.8604 kcal/mol, Difference in average score     
                       from the base case: -0.0102                                                 (00:17:05)
[INFO]       Auto_mut: Effect of mutation residue number 219 from chain A (isoleucine) into        
                       aspartic acid: Energy difference: 1.1223 kcal/mol, Difference in average    
                       score from the base case: -0.0119                                           (00:17:05)
[INFO]       Auto_mut: Effect of mutation residue number 219 from chain A (isoleucine) into        
                       arginine: Energy difference: 0.9506 kcal/mol, Difference in average score   
                       from the base case: -0.0300                                                 (00:17:05)
[INFO]       Auto_mut: Effect of mutation residue number 146 from chain A (phenylalanine) into     
                       glutamic acid: Energy difference: -0.2338 kcal/mol, Difference in average   
                       score from the base case: -0.0355                                           (00:17:05)
[INFO]       Auto_mut: Effect of mutation residue number 146 from chain A (phenylalanine) into     
                       lysine: Energy difference: -0.0273 kcal/mol, Difference in average score    
                       from the base case: -0.0377                                                 (00:17:05)
[INFO]       Auto_mut: Effect of mutation residue number 146 from chain A (phenylalanine) into     
                       aspartic acid: Energy difference: -0.3450 kcal/mol, Difference in average   
                       score from the base case: -0.0385                                           (00:17:05)
[INFO]       Auto_mut: Effect of mutation residue number 146 from chain A (phenylalanine) into     
                       arginine: Energy difference: 0.2747 kcal/mol, Difference in average score   
                       from the base case: -0.0389                                                 (00:17:05)
[INFO]       Auto_mut: Effect of mutation residue number 31 from chain A (leucine) into glutamic   
                       acid: Energy difference: 0.2684 kcal/mol, Difference in average score from  
                       the base case: -0.0383                                                      (00:17:05)
[INFO]       Auto_mut: Effect of mutation residue number 31 from chain A (leucine) into lysine:    
                       Energy difference: -0.1621 kcal/mol, Difference in average score from the   
                       base case: -0.0367                                                          (00:17:05)
[INFO]       Auto_mut: Effect of mutation residue number 31 from chain A (leucine) into aspartic   
                       acid: Energy difference: 0.2573 kcal/mol, Difference in average score from  
                       the base case: -0.0381                                                      (00:17:05)
[INFO]       Auto_mut: Effect of mutation residue number 31 from chain A (leucine) into arginine:  
                       Energy difference: -0.6178 kcal/mol, Difference in average score from the   
                       base case: -0.0374                                                          (00:17:05)
[INFO]       Auto_mut: Effect of mutation residue number 217 from chain A (valine) into glutamic   
                       acid: Energy difference: -0.1461 kcal/mol, Difference in average score from 
                       the base case: -0.0429                                                      (00:17:05)
[INFO]       Auto_mut: Effect of mutation residue number 217 from chain A (valine) into lysine:    
                       Energy difference: -0.1942 kcal/mol, Difference in average score from the   
                       base case: -0.0343                                                          (00:17:05)
[INFO]       Auto_mut: Effect of mutation residue number 217 from chain A (valine) into aspartic   
                       acid: Energy difference: -0.4037 kcal/mol, Difference in average score from 
                       the base case: -0.0382                                                      (00:17:05)
[INFO]       Auto_mut: Effect of mutation residue number 217 from chain A (valine) into arginine:  
                       Energy difference: -0.2667 kcal/mol, Difference in average score from the   
                       base case: -0.0404                                                          (00:17:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:17:12)
Show buried residues
Minimal score value
-3.5617
Maximal score value
1.9109
Average score
-0.7563
Total score value
-225.3793
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 M A 1.6458
2 I A 1.9109
3 T A 0.9033
4 S A 0.2776
5 V A -0.3393
6 W A -0.5127
7 T A 0.0000
8 K A -2.3112
9 G A -1.5334
10 V A 0.0000
11 T A -0.7598
12 P A -0.5490
13 L A 0.0000
14 T A -0.9222
15 P A -1.5104
16 E A -2.4457
17 Q A -1.8001
18 F A -1.4306
19 R A -2.2063
20 Y A -1.4218
21 N A -2.1233
22 N A -2.9439
23 E A -3.5617
24 D A -3.2197
25 V A 0.0000
26 I A -0.9988
27 H A 0.0000
28 A A 0.0000
29 P A -0.0037
30 Y A 0.4852
31 L A 0.8188
32 A A -0.1574
33 H A -1.0525
34 Q A -0.6768
35 G A -1.0230
36 W A 0.0000
37 Y A 0.0000
38 D A 0.0000
39 I A 0.0000
40 T A -0.5369
41 K A 0.0000
42 A A -0.7054
43 F A -0.3223
44 D A -1.8941
45 G A -1.7988
46 K A -2.2445
47 D A 0.0000
48 N A -1.4317
49 L A -0.7116
50 L A 0.0000
51 C A -0.1955
52 G A 0.0000
53 A A 0.0000
54 A A 0.0000
55 T A 0.0000
56 A A 0.0000
57 G A 0.0000
58 N A 0.0000
59 M A 0.0000
60 L A 0.0000
61 H A 0.0000
62 W A 0.0000
63 W A 0.0000
64 F A 0.0000
65 D A -1.2830
66 Q A -1.2356
67 N A 0.0000
68 K A -1.6463
69 T A -1.3215
70 E A -1.4168
71 I A 0.0000
72 E A -2.6001
73 A A -1.6423
74 Y A 0.0000
75 L A 0.0000
76 S A -1.9401
77 K A -2.5094
78 H A -2.1891
79 P A -2.2660
80 D A -2.6379
81 K A -2.0325
82 Q A -1.8292
83 K A -1.9679
84 I A 0.0000
85 I A -0.9861
86 F A -0.4162
87 N A -1.6615
88 N A -2.1885
89 Q A -2.3090
90 E A -2.3581
91 L A -1.2581
92 F A 0.0000
93 D A -1.4447
94 L A 0.0000
95 K A -2.3051
96 A A -1.5586
97 A A 0.0000
98 I A -1.5496
99 D A -2.2425
100 T A -1.6193
101 K A -1.4552
102 D A -1.0712
103 S A -1.0891
104 Q A -0.8454
105 T A -1.0633
106 N A -1.6263
107 S A 0.0000
108 Q A -1.3452
109 L A 0.0000
110 F A 0.0000
111 N A -1.1717
112 Y A 0.0000
113 F A 0.0000
114 R A -1.6737
115 D A -1.4441
116 K A -1.6891
117 A A 0.0000
118 F A 0.0000
119 P A -1.8049
120 N A -2.3944
121 L A 0.0000
122 S A -2.0662
123 A A -1.9845
124 R A -2.7316
125 Q A -2.1424
126 L A -0.7870
127 G A -0.3071
128 V A 0.0000
129 M A -0.2046
130 P A 0.0000
131 D A 0.0000
132 L A -0.0937
133 V A 0.0000
134 L A 0.0000
135 D A 0.0000
136 M A 0.0000
137 F A 0.0000
138 I A 0.0000
139 N A 0.0000
140 G A 0.0000
141 Y A 0.0000
142 Y A 0.3627
143 L A 0.0000
144 N A -0.7035
145 V A 0.3463
146 F A 0.8240
147 K A -1.2361
148 T A -1.0097
149 Q A -1.6248
150 S A -1.0796
151 T A -1.3065
152 D A -1.9267
153 V A -1.9611
154 N A -2.6027
155 R A -2.3283
156 P A -1.0828
157 Y A 0.0328
158 Q A -1.0123
159 D A -1.3263
160 K A -1.3226
161 D A 0.0000
162 K A -1.3972
163 R A -0.8116
164 G A 0.0000
165 G A 0.0000
166 I A 0.0000
167 F A 0.0000
168 D A -0.4611
169 A A -0.2299
170 V A 0.0000
171 F A 0.0000
172 T A -0.7549
173 R A -1.4490
174 G A -1.9045
175 D A -1.7183
176 Q A -1.8815
177 T A -0.8393
178 T A 0.0000
179 L A -0.4619
180 L A 0.0000
181 T A 0.0000
182 A A -0.2524
183 R A -1.0678
184 H A -1.4434
185 D A -2.7491
186 L A 0.0000
187 K A -2.9801
188 N A -2.9871
189 K A -2.8310
190 G A -1.8525
191 L A -1.2608
192 N A -2.3779
193 D A -2.4427
194 I A 0.0000
195 S A 0.0000
196 T A -1.3577
197 I A -0.9365
198 I A 0.0000
199 K A -1.5967
200 Q A -1.8901
201 E A 0.0000
202 L A 0.0000
203 T A -1.7951
204 E A -2.6335
205 G A -1.9558
206 R A -1.4209
207 A A 0.0000
208 L A 0.0000
209 A A 0.0000
210 L A 0.0000
211 S A 0.0000
212 H A 0.0000
213 T A 0.1976
214 Y A 0.7338
215 A A 0.1760
216 N A -0.4938
217 V A 0.7754
218 S A 0.4860
219 I A 0.8595
220 S A 0.5178
221 H A 0.0000
222 V A 0.0000
223 I A 0.0000
224 N A 0.0000
225 L A 0.0000
226 W A 0.0000
227 G A 0.0000
228 A A 0.0000
229 D A 0.0000
230 F A 0.0000
231 N A -0.1870
232 A A -0.2485
233 E A -1.8795
234 G A -1.3290
235 N A -1.5099
236 L A 0.0000
237 E A -0.5581
238 A A 0.0000
239 I A 0.0000
240 Y A 0.0000
241 V A 0.0000
242 T A 0.0000
243 D A 0.0000
244 S A 0.0000
245 D A -0.7967
246 A A -0.8346
247 N A -1.3744
248 A A -0.6987
249 S A -0.4469
250 I A -0.3282
251 G A 0.0000
252 M A 0.0000
253 K A 0.0000
254 K A -0.1881
255 Y A -0.3534
256 F A -0.5459
257 V A 0.0000
258 G A 0.1049
259 I A 0.7701
260 N A 0.0000
261 A A -0.7926
262 H A -0.9212
263 G A -0.7996
264 H A -1.0760
265 V A 0.0000
266 A A 0.0000
267 I A 0.0000
268 S A -0.5235
269 A A -1.3840
270 K A -2.4954
271 K A -2.2161
272 I A -1.4285
273 E A -2.6370
274 G A -2.1917
275 E A -2.3116
276 N A -1.7997
277 I A -0.3762
278 G A -0.2556
279 A A 0.1029
280 Q A -0.2652
281 V A 0.0000
282 L A -1.3321
283 G A 0.0000
284 L A 0.0000
285 F A 0.0000
286 T A 0.0000
287 L A 0.0000
288 S A -0.7194
289 S A -0.8674
290 G A 0.0000
291 K A -1.9248
292 D A -2.5742
293 I A -1.4508
294 W A 0.0000
295 Q A -2.2937
296 K A -2.0146
297 L A 0.0817
298 S A -0.3557
Download PDB file
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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
LR31A -0.6178 -0.0374 View CSV PDB
VD217A -0.4037 -0.0382 View CSV PDB
FD146A -0.345 -0.0385 View CSV PDB
VR217A -0.2667 -0.0404 View CSV PDB
FE146A -0.2338 -0.0355 View CSV PDB
LK31A -0.1621 -0.0367 View CSV PDB
TK3A -0.3595 -0.014 View CSV PDB
TD3A 0.011 -0.023 View CSV PDB
IK2A 0.2378 -0.0441 View CSV PDB
IR2A 0.504 -0.0431 View CSV PDB
IR219A 0.9506 -0.03 View CSV PDB
IK219A 0.8604 -0.0102 View CSV PDB
 
Laboratory of Theory of Biopolymers 2018