Project name: 1a640fe26d5de7c

Status: done

Started: 2025-11-26 10:05:23
Chain sequence(s) A: MIDLATWNLSVPVGNPPYTVETSKLVDGFKDQYFHSNTGTLFFWTPVTGSTTENAKYPRTELRETYSNGTLKNWLYPDADNTLRATLAVNQVPSSGKIVIGQIHAYESQKPLVKLEYQYSTSTKSGILVAKVRMRPDDSEARIITIATGVKLDREFSYLIHLSPRGALGISAAGYQWDTDISKTWSVKPLYFKAGVYVQDHTGYTSEGGQVTFSKLDIDHDK
input PDB
Selected Chain(s) A
Distance of aggregation 10 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]                                                (00:00:01)
[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 A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:53)
[INFO]       AutoMutEv:Residue number 187 from chain A and a score of 1.359 (valine) selected for  
                       automated mutation                                                          (00:03:54)
[INFO]       AutoMutEv:Residue number 143 from chain A and a score of 0.820 (isoleucine) selected  
                       for automated mutation                                                      (00:03:54)
[INFO]       AutoMutEv:Residue number 204 from chain A and a score of 0.819 (tyrosine) selected    
                       for automated mutation                                                      (00:03:54)
[INFO]       AutoMutEv:Residue number 144 from chain A and a score of 0.679 (isoleucine) selected  
                       for automated mutation                                                      (00:03:54)
[INFO]       AutoMutEv:Residue number 145 from chain A and a score of 0.616 (threonine) selected   
                       for automated mutation                                                      (00:03:54)
[INFO]       AutoMutEv:Residue number 175 from chain A and a score of 0.503 (tyrosine) selected    
                       for automated mutation                                                      (00:03:54)
[INFO]       AutoMutEv:Mutating residue number 187 from chain A (valine) into threonine            (00:03:54)
[INFO]       AutoMutEv:Mutating residue number 187 from chain A (valine) into methionine           (00:03:54)
[INFO]       AutoMutEv:Mutating residue number 143 from chain A (isoleucine) into methionine       (00:03:54)
[INFO]       AutoMutEv:Mutating residue number 187 from chain A (valine) into alanine              (00:04:04)
[INFO]       AutoMutEv:Mutating residue number 143 from chain A (isoleucine) into threonine        (00:04:17)
[INFO]       AutoMutEv:Mutating residue number 204 from chain A (tyrosine) into histidine          (00:04:18)
[INFO]       AutoMutEv:Mutating residue number 143 from chain A (isoleucine) into leucine          (00:04:19)
[INFO]       AutoMutEv:Mutating residue number 204 from chain A (tyrosine) into tryptophan         (00:04:29)
[INFO]       AutoMutEv:Mutating residue number 204 from chain A (tyrosine) into cysteine           (00:04:36)
[INFO]       AutoMutEv:Mutating residue number 144 from chain A (isoleucine) into methionine       (00:04:42)
[INFO]       AutoMutEv:Mutating residue number 144 from chain A (isoleucine) into threonine        (00:04:43)
[INFO]       AutoMutEv:Mutating residue number 145 from chain A (threonine) into glutamic acid     (00:04:48)
[INFO]       AutoMutEv:Mutating residue number 144 from chain A (isoleucine) into leucine          (00:04:52)
[INFO]       AutoMutEv:Mutating residue number 145 from chain A (threonine) into lysine            (00:04:57)
[INFO]       AutoMutEv:Mutating residue number 145 from chain A (threonine) into aspartic acid     (00:04:59)
[INFO]       AutoMutEv:Mutating residue number 175 from chain A (tyrosine) into cysteine           (00:05:06)
[INFO]       AutoMutEv:Mutating residue number 175 from chain A (tyrosine) into tryptophan         (00:05:16)
[INFO]       AutoMutEv:Mutating residue number 175 from chain A (tyrosine) into histidine          (00:05:21)
[INFO]       AutoMutEv:Effect of mutation residue number 187 from chain A (valine) into threonine: 
                       Energy difference: 0.6309 kcal/mol, Difference in average score from the    
                       base case: -0.0245                                                          (00:05:34)
[INFO]       AutoMutEv:Effect of mutation residue number 187 from chain A (valine) into alanine:   
                       Energy difference: -0.0644 kcal/mol, Difference in average score from the   
                       base case: -0.0238                                                          (00:05:34)
[INFO]       AutoMutEv:Effect of mutation residue number 187 from chain A (valine) into            
                       methionine: Energy difference: -0.2874 kcal/mol, Difference in average      
                       score from the base case: -0.0183                                           (00:05:34)
[INFO]       AutoMutEv:Effect of mutation residue number 143 from chain A (isoleucine) into        
                       threonine: Energy difference: 1.1903 kcal/mol, Difference in average score  
                       from the base case: -0.0303                                                 (00:05:34)
[INFO]       AutoMutEv:Effect of mutation residue number 143 from chain A (isoleucine) into        
                       methionine: Energy difference: 0.4323 kcal/mol, Difference in average score 
                       from the base case: -0.0130                                                 (00:05:34)
[INFO]       AutoMutEv:Effect of mutation residue number 143 from chain A (isoleucine) into        
                       leucine: Energy difference: 0.3838 kcal/mol, Difference in average score    
                       from the base case: -0.0065                                                 (00:05:34)
[INFO]       AutoMutEv:Effect of mutation residue number 204 from chain A (tyrosine) into          
                       histidine: Energy difference: 0.4289 kcal/mol, Difference in average score  
                       from the base case: -0.0371                                                 (00:05:34)
[INFO]       AutoMutEv:Effect of mutation residue number 204 from chain A (tyrosine) into          
                       cysteine: Energy difference: 0.2307 kcal/mol, Difference in average score   
                       from the base case: -0.0142                                                 (00:05:34)
[INFO]       AutoMutEv:Effect of mutation residue number 204 from chain A (tyrosine) into          
                       tryptophan: Energy difference: 0.1625 kcal/mol, Difference in average score 
                       from the base case: -0.0028                                                 (00:05:34)
[INFO]       AutoMutEv:Effect of mutation residue number 144 from chain A (isoleucine) into        
                       threonine: Energy difference: 2.7726 kcal/mol, Difference in average score  
                       from the base case: 0.0051                                                  (00:05:34)
[INFO]       AutoMutEv:Effect of mutation residue number 144 from chain A (isoleucine) into        
                       methionine: Energy difference: 2.2728 kcal/mol, Difference in average score 
                       from the base case: -0.0004                                                 (00:05:34)
[INFO]       AutoMutEv:Effect of mutation residue number 144 from chain A (isoleucine) into        
                       leucine: Energy difference: 1.2526 kcal/mol, Difference in average score    
                       from the base case: 0.0012                                                  (00:05:34)
[INFO]       AutoMutEv:Effect of mutation residue number 145 from chain A (threonine) into         
                       glutamic acid: Energy difference: -0.0337 kcal/mol, Difference in average   
                       score from the base case: -0.0228                                           (00:05:34)
[INFO]       AutoMutEv:Effect of mutation residue number 145 from chain A (threonine) into         
                       aspartic acid: Energy difference: 0.7567 kcal/mol, Difference in average    
                       score from the base case: -0.0195                                           (00:05:34)
[INFO]       AutoMutEv:Effect of mutation residue number 145 from chain A (threonine) into lysine: 
                       Energy difference: -0.4888 kcal/mol, Difference in average score from the   
                       base case: -0.0225                                                          (00:05:34)
[INFO]       AutoMutEv:Effect of mutation residue number 175 from chain A (tyrosine) into          
                       histidine: Energy difference: 0.4430 kcal/mol, Difference in average score  
                       from the base case: -0.0322                                                 (00:05:34)
[INFO]       AutoMutEv:Effect of mutation residue number 175 from chain A (tyrosine) into          
                       cysteine: Energy difference: 0.2835 kcal/mol, Difference in average score   
                       from the base case: -0.0118                                                 (00:05:34)
[INFO]       AutoMutEv:Effect of mutation residue number 175 from chain A (tyrosine) into          
                       tryptophan: Energy difference: 0.5151 kcal/mol, Difference in average score 
                       from the base case: -0.0017                                                 (00:05:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:40)
Show buried residues
Minimal score value
-3.934
Maximal score value
1.3593
Average score
-0.7423
Total score value
-164.7852
Download the table (csv)

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 M A 0.0482
2 I A 0.0000
3 D A -1.7147
4 L A 0.0000
5 A A -0.7743
6 T A -0.3690
7 W A 0.0000
8 N A -0.7913
9 L A 0.0000
10 S A 0.0000
11 V A 0.0000
12 P A 0.0000
13 V A 0.3206
14 G A -0.6227
15 N A -1.6229
16 P A -1.2368
17 P A -0.4438
18 Y A 0.2527
19 T A -0.2575
20 V A 0.0000
21 E A -2.2177
22 T A 0.0000
23 S A -1.5924
24 K A -2.3544
25 L A 0.0000
26 V A -0.1627
27 D A -1.6896
28 G A -1.3822
29 F A -1.7861
30 K A -2.8228
31 D A -2.0850
32 Q A -1.8277
33 Y A -0.8977
34 F A 0.0000
35 H A -1.5395
36 S A -1.0500
37 N A -1.6164
38 T A -0.7711
39 G A -0.7603
40 T A -0.6289
41 L A 0.0000
42 F A -0.3929
43 F A 0.0000
44 W A -0.3589
45 T A 0.0000
46 P A 0.0000
47 V A 0.0000
48 T A -0.0443
49 G A 0.0000
50 S A -0.6645
51 T A -1.3502
52 T A -1.9146
53 E A -2.9459
54 N A -2.7651
55 A A -2.1459
56 K A -2.2871
57 Y A -1.0008
58 P A 0.0000
59 R A -0.1323
60 T A 0.0000
61 E A 0.0000
62 L A 0.0000
63 R A -0.2486
64 E A 0.0000
65 T A 0.0000
66 Y A 0.2596
67 S A -0.2961
68 N A -1.3498
69 G A -1.0956
70 T A -0.3166
71 L A 0.3967
72 K A -0.0424
73 N A -0.0628
74 W A 0.0000
75 L A 0.2236
76 Y A 0.0000
77 P A -1.5585
78 D A -2.6846
79 A A 0.0000
80 D A -2.6481
81 N A 0.0000
82 T A 0.0000
83 L A 0.0000
84 R A -1.6196
85 A A 0.0000
86 T A -1.4760
87 L A 0.0000
88 A A 0.0000
89 V A 0.0000
90 N A -1.8819
91 Q A -1.4156
92 V A -0.5420
93 P A 0.0000
94 S A -0.5843
95 S A -0.4089
96 G A 0.0000
97 K A -0.6274
98 I A 0.0000
99 V A 0.0000
100 I A 0.0000
101 G A 0.0000
102 Q A 0.0000
103 I A 0.0000
104 H A -0.7452
105 A A 0.0000
106 Y A -0.8887
107 E A -2.0777
108 S A -1.8864
109 Q A -2.2230
110 K A -2.4528
111 P A 0.0000
112 L A 0.0000
113 V A 0.0000
114 K A -0.2788
115 L A 0.0000
116 E A 0.0000
117 Y A 0.0000
118 Q A -0.1698
119 Y A -0.6754
120 S A -0.8551
121 T A -0.8458
122 S A -0.8016
123 T A -1.2084
124 K A -2.0981
125 S A 0.0000
126 G A 0.0000
127 I A 0.1817
128 L A 0.0000
129 V A 0.0000
130 A A 0.0000
131 K A -0.4203
132 V A 0.0000
133 R A -1.9164
134 M A -2.0937
135 R A -2.7361
136 P A 0.0000
137 D A -2.8803
138 D A -2.7651
139 S A -2.0748
140 E A -2.7910
141 A A -1.8451
142 R A -1.4141
143 I A 0.8195
144 I A 0.6794
145 T A 0.6161
146 I A 0.0000
147 A A 0.0000
148 T A 0.0069
149 G A -0.7798
150 V A 0.0000
151 K A -2.8262
152 L A -2.6078
153 D A -3.5303
154 R A -3.9340
155 E A -3.3541
156 F A 0.0000
157 S A -0.8138
158 Y A 0.0000
159 L A -0.2571
160 I A 0.0000
161 H A -0.6680
162 L A 0.0000
163 S A -1.6426
164 P A -2.0177
165 R A -2.7297
166 G A 0.0000
167 A A -1.7692
168 L A 0.0000
169 G A -1.2380
170 I A 0.0000
171 S A -0.4812
172 A A 0.0000
173 A A -0.2373
174 G A -0.1314
175 Y A 0.5032
176 Q A -0.9465
177 W A -0.9822
178 D A -2.3770
179 T A -1.7023
180 D A -2.6633
181 I A 0.0000
182 S A -1.9239
183 K A -2.2752
184 T A -1.1180
185 W A 0.0000
186 S A -0.2636
187 V A 1.3593
188 K A 0.1367
189 P A 0.0253
190 L A 0.0000
191 Y A 0.0133
192 F A 0.0000
193 K A -0.2510
194 A A 0.0000
195 G A 0.0000
196 V A 0.0000
197 Y A -0.0723
198 V A 0.0000
199 Q A 0.0000
200 D A 0.0000
201 H A -0.8643
202 T A -0.3608
203 G A -0.1420
204 Y A 0.8187
205 T A 0.2519
206 S A -0.0138
207 E A -0.2839
208 G A 0.0000
209 G A 0.0000
210 Q A -0.5201
211 V A 0.0000
212 T A -0.7874
213 F A 0.0000
214 S A -1.0660
215 K A -2.3790
216 L A 0.0000
217 D A -2.6711
218 I A -1.6189
219 D A -2.2191
220 H A -2.4259
221 D A -3.4390
222 K A -3.2913
Download PDB file
View in 3Dmol

Automated mutations analysis - evolutionary conserved mutations

In the automated mutations mode, the server selects aggregation prone resides and each selected residue is mutated based off an evolutionary approach. 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
TK145A -0.4888 -0.0225 View CSV PDB
VM187A -0.2874 -0.0183 View CSV PDB
VA187A -0.0644 -0.0238 View CSV PDB
TE145A -0.0337 -0.0228 View CSV PDB
YH204A 0.4289 -0.0371 View CSV PDB
YH175A 0.443 -0.0322 View CSV PDB
YC204A 0.2307 -0.0142 View CSV PDB
YC175A 0.2835 -0.0118 View CSV PDB
IM143A 0.4323 -0.013 View CSV PDB
IT143A 1.1903 -0.0303 View CSV PDB
IM144A 2.2728 -0.0004 View CSV PDB
IL144A 1.2526 0.0012 View CSV PDB