Project name: ff13578de5fef6b

Status: done

Started: 2026-05-20 11:31:46
Chain sequence(s) A: SKGEELFTGKVPILVELDGDVNGHKFSVSGEGEGDATKGKLTLKFICTTGKLPVPWPTLVTTLVQCFSRYPDHMKRHDFFKSAMPEGYVQERTISFKDDGNYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNYNSHNVYITADKQKNGIKANFKIRHNIEDGSVQLADHYQQNTPIGDGPVLLPDNHYLSTQSALSKDPNEKRDHMVLKEFVTAAGIT
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]                                                (00:00:09)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:09)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:09)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:09)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:09)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:05:38)
[INFO]       AutoMutEv:Residue number 151 from chain A and a score of 0.381 (tyrosine) selected    
                       for automated mutation                                                      (00:05:40)
[INFO]       AutoMutEv:Residue number 62 from chain A and a score of -0.001 (threonine) selected   
                       for automated mutation                                                      (00:05:40)
[INFO]       AutoMutEv:Residue number 68 from chain A and a score of -0.032 (valine) selected for  
                       automated mutation                                                          (00:05:40)
[INFO]       AutoMutEv:Residue number 200 from chain A and a score of -0.052 (tyrosine) selected   
                       for automated mutation                                                      (00:05:40)
[INFO]       AutoMutEv:Residue number 230 from chain A and a score of -0.093 (threonine) selected  
                       for automated mutation                                                      (00:05:40)
[INFO]       AutoMutEv:Residue number 195 from chain A and a score of -0.101 (leucine) selected    
                       for automated mutation                                                      (00:05:40)
[INFO]       AutoMutEv:Mutating residue number 151 from chain A (tyrosine) into histidine          (00:05:40)
[INFO]       AutoMutEv:Mutating residue number 151 from chain A (tyrosine) into tryptophan         (00:05:40)
[INFO]       AutoMutEv:Mutating residue number 62 from chain A (threonine) into aspartic acid      (00:05:40)
[INFO]       AutoMutEv:Mutating residue number 62 from chain A (threonine) into glutamic acid      (00:05:53)
[INFO]       AutoMutEv:Mutating residue number 151 from chain A (tyrosine) into cysteine           (00:05:55)
[INFO]       AutoMutEv:Mutating residue number 62 from chain A (threonine) into lysine             (00:05:57)
[INFO]       AutoMutEv:Mutating residue number 68 from chain A (valine) into threonine             (00:06:06)
[INFO]       AutoMutEv:Mutating residue number 68 from chain A (valine) into methionine            (00:06:13)
[INFO]       AutoMutEv:Mutating residue number 200 from chain A (tyrosine) into cysteine           (00:06:15)
[INFO]       AutoMutEv:Mutating residue number 68 from chain A (valine) into alanine               (00:06:15)
[INFO]       AutoMutEv:Mutating residue number 200 from chain A (tyrosine) into histidine          (00:06:24)
[INFO]       AutoMutEv:Mutating residue number 230 from chain A (threonine) into glutamic acid     (00:06:25)
[INFO]       AutoMutEv:Mutating residue number 200 from chain A (tyrosine) into tryptophan         (00:06:25)
[INFO]       AutoMutEv:Mutating residue number 230 from chain A (threonine) into lysine            (00:06:35)
[INFO]       AutoMutEv:Mutating residue number 230 from chain A (threonine) into aspartic acid     (00:06:36)
[INFO]       AutoMutEv:Mutating residue number 195 from chain A (leucine) into methionine          (00:06:52)
[INFO]       AutoMutEv:Effect of mutation residue number 151 from chain A (tyrosine) into          
                       histidine: Energy difference: 1.1785 kcal/mol, Difference in average score  
                       from the base case: -0.0298                                                 (00:07:02)
[INFO]       AutoMutEv:Effect of mutation residue number 151 from chain A (tyrosine) into          
                       cysteine: Energy difference: 0.4613 kcal/mol, Difference in average score   
                       from the base case: -0.0064                                                 (00:07:02)
[INFO]       AutoMutEv:Effect of mutation residue number 151 from chain A (tyrosine) into          
                       tryptophan: Energy difference: -0.0391 kcal/mol, Difference in average      
                       score from the base case: -0.0023                                           (00:07:02)
[INFO]       AutoMutEv:Effect of mutation residue number 62 from chain A (threonine) into glutamic 
                       acid: Energy difference: -0.0135 kcal/mol, Difference in average score from 
                       the base case: -0.0015                                                      (00:07:02)
[INFO]       AutoMutEv:Effect of mutation residue number 62 from chain A (threonine) into aspartic 
                       acid: Energy difference: 0.3675 kcal/mol, Difference in average score from  
                       the base case: -0.0018                                                      (00:07:02)
[INFO]       AutoMutEv:Effect of mutation residue number 62 from chain A (threonine) into lysine:  
                       Energy difference: 1.7388 kcal/mol, Difference in average score from the    
                       base case: 0.0097                                                           (00:07:02)
[INFO]       AutoMutEv:Effect of mutation residue number 68 from chain A (valine) into threonine:  
                       Energy difference: 1.7382 kcal/mol, Difference in average score from the    
                       base case: -0.0017                                                          (00:07:02)
[INFO]       AutoMutEv:Effect of mutation residue number 68 from chain A (valine) into alanine:    
                       Energy difference: 1.5888 kcal/mol, Difference in average score from the    
                       base case: -0.0016                                                          (00:07:02)
[INFO]       AutoMutEv:Effect of mutation residue number 68 from chain A (valine) into methionine: 
                       Energy difference: -0.8159 kcal/mol, Difference in average score from the   
                       base case: -0.0007                                                          (00:07:02)
[INFO]       AutoMutEv:Effect of mutation residue number 200 from chain A (tyrosine) into          
                       histidine: Energy difference: 1.3869 kcal/mol, Difference in average score  
                       from the base case: -0.0059                                                 (00:07:02)
[INFO]       AutoMutEv:Effect of mutation residue number 200 from chain A (tyrosine) into          
                       cysteine: Energy difference: 1.6635 kcal/mol, Difference in average score   
                       from the base case: -0.0027                                                 (00:07:02)
[INFO]       AutoMutEv:Effect of mutation residue number 200 from chain A (tyrosine) into          
                       tryptophan: Energy difference: 0.9125 kcal/mol, Difference in average score 
                       from the base case: 0.0012                                                  (00:07:02)
[INFO]       AutoMutEv:Effect of mutation residue number 230 from chain A (threonine) into         
                       glutamic acid: Energy difference: -0.1876 kcal/mol, Difference in average   
                       score from the base case: -0.0175                                           (00:07:02)
[INFO]       AutoMutEv:Effect of mutation residue number 230 from chain A (threonine) into         
                       aspartic acid: Energy difference: -0.5524 kcal/mol, Difference in average   
                       score from the base case: -0.0157                                           (00:07:02)
[INFO]       AutoMutEv:Effect of mutation residue number 230 from chain A (threonine) into lysine: 
                       Energy difference: -0.1631 kcal/mol, Difference in average score from the   
                       base case: -0.0149                                                          (00:07:02)
[INFO]       AutoMutEv:Effect of mutation residue number 195 from chain A (leucine) into           
                       methionine: Energy difference: -0.0371 kcal/mol, Difference in average      
                       score from the base case: -0.0085                                           (00:07:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:08)
Show buried residues
Minimal score value
-4.0378
Maximal score value
0.3812
Average score
-1.0619
Total score value
-239.9951
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
2 S A -1.9920
3 K A -2.4900
4 G A 0.0000
5 E A -2.1306
6 E A -2.5146
7 L A -1.3832
8 F A 0.0000
9 T A -1.2254
10 G A -1.5594
11 K A -2.3529
12 V A 0.0000
13 P A -1.4871
14 I A 0.0000
15 L A -1.0637
16 V A 0.0000
17 E A -1.9350
18 L A 0.0000
19 D A -3.4169
20 G A 0.0000
21 D A -2.8721
22 V A 0.0000
23 N A -2.0512
24 G A -1.6948
25 H A -2.2015
26 K A -2.9926
27 F A 0.0000
28 S A -1.7492
29 V A 0.0000
30 S A -1.0203
31 G A 0.0000
32 E A -2.1462
33 G A -1.7494
34 E A -1.9620
35 G A 0.0000
36 D A -1.9287
37 A A 0.0000
38 T A -1.5832
39 K A -2.1297
40 G A 0.0000
41 K A -1.8474
42 L A 0.0000
43 T A -1.1806
44 L A 0.0000
45 K A -1.3581
46 F A 0.0000
47 I A -1.0908
48 C A 0.0000
49 T A -0.7787
50 T A -1.1819
51 G A -1.6961
52 K A -2.2913
53 L A 0.0000
54 P A -1.1856
55 V A 0.0000
56 P A 0.0000
57 W A 0.0000
58 P A 0.0000
59 T A 0.0000
60 L A 0.0000
61 V A 0.0000
62 T A -0.0005
63 T A 0.0000
64 L A 0.0000
68 V A -0.0319
69 Q A -0.1948
70 C A 0.0000
71 F A 0.0000
72 S A 0.0000
73 R A -1.9197
74 Y A 0.0000
75 P A -1.7504
76 D A -2.7138
77 H A -1.9237
78 M A 0.0000
79 K A -2.7309
80 R A -2.6875
81 H A -1.6589
82 D A 0.0000
83 F A 0.0000
84 F A 0.0000
85 K A 0.0000
86 S A -1.1531
87 A A 0.0000
88 M A 0.0000
89 P A -1.5386
90 E A -1.8790
91 G A 0.0000
92 Y A 0.0000
93 V A -0.7239
94 Q A 0.0000
95 E A -1.7675
96 R A 0.0000
97 T A -0.9201
98 I A 0.0000
99 S A -0.9919
100 F A 0.0000
101 K A -2.0518
102 D A -2.7776
103 D A -2.5909
104 G A 0.0000
105 N A -1.3880
106 Y A 0.0000
107 K A -2.1104
108 T A 0.0000
109 R A -3.2036
110 A A 0.0000
111 E A -1.9318
112 V A 0.0000
113 K A -1.2740
114 F A -1.3916
115 E A -1.6652
116 G A -1.7226
117 D A -2.1436
118 T A -1.5355
119 L A 0.0000
120 V A 0.0000
121 N A 0.0000
122 R A -2.4785
123 I A 0.0000
124 E A -4.0378
125 L A 0.0000
126 K A -2.9646
127 G A 0.0000
128 I A -1.1443
129 D A -2.2400
130 F A 0.0000
131 K A -3.7616
132 E A -3.7893
133 D A -3.3359
134 G A -2.6144
135 N A -2.0393
136 I A 0.0000
137 L A -1.6493
138 G A -1.8256
139 H A -1.3590
140 K A -1.9793
141 L A -1.4280
142 E A -1.7311
143 Y A -0.4812
144 N A -0.5475
145 Y A -0.8807
146 N A -1.3213
147 S A -1.3973
148 H A -1.4912
149 N A -1.2929
150 V A 0.0000
151 Y A 0.3812
152 I A 0.0000
153 T A -1.2482
154 A A -1.8668
155 D A -2.4804
156 K A -3.1499
157 Q A -3.1930
158 K A -3.3974
159 N A -2.4674
160 G A 0.0000
161 I A 0.0000
162 K A -1.3339
163 A A 0.0000
164 N A -1.1459
165 F A 0.0000
166 K A -1.7942
167 I A 0.0000
168 R A -1.8645
169 H A 0.0000
170 N A -1.3872
171 I A 0.0000
172 E A -3.1542
173 D A -2.9581
174 G A -1.8285
175 S A -0.8826
176 V A -0.1226
177 Q A 0.0000
178 L A -1.0533
179 A A 0.0000
180 D A -1.1225
181 H A 0.0000
182 Y A -0.2536
183 Q A 0.0000
184 Q A -1.3639
185 N A 0.0000
186 T A -0.8091
187 P A -0.8022
188 I A -0.1949
189 G A -1.1624
190 D A -2.0029
191 G A -1.3165
192 P A -0.8812
193 V A -0.4845
194 L A -0.1898
195 L A -0.1012
196 P A 0.0000
197 D A -2.4321
198 N A -1.7661
199 H A 0.0000
200 Y A -0.0521
201 L A 0.0000
202 S A -0.7491
203 T A -0.9660
204 Q A -1.6111
205 S A -1.0141
206 A A -0.5491
207 L A -0.4128
208 S A -0.9829
209 K A -1.9036
210 D A -2.1882
211 P A -1.8291
212 N A -2.4648
213 E A -2.6227
214 K A -3.0516
215 R A -3.1677
216 D A -2.1841
217 H A 0.0000
218 M A 0.0000
219 V A -0.9014
220 L A 0.0000
221 K A -1.2808
222 E A -0.8895
223 F A -0.6892
224 V A 0.0000
225 T A -0.9084
226 A A 0.0000
227 A A -0.3439
228 G A -0.4826
229 I A -0.4228
230 T A -0.0926
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
TD230A -0.5524 -0.0157 View CSV PDB
TE230A -0.1876 -0.0175 View CSV PDB
LM195A -0.0371 -0.0085 View CSV PDB
YW151A -0.0391 -0.0023 View CSV PDB
VM68A -0.8159 -0.0007 View CSV PDB
TE62A -0.0135 -0.0015 View CSV PDB
YH151A 1.1785 -0.0298 View CSV PDB
TD62A 0.3675 -0.0018 View CSV PDB
YH200A 1.3869 -0.0059 View CSV PDB
YC200A 1.6635 -0.0027 View CSV PDB
VA68A 1.5888 -0.0016 View CSV PDB