Project name: tophi

Status: done

Started: 2026-04-26 07:47:26
Settings
Chain sequence(s) A: MTDNLLPHLLSGFNDDLLNQLRLGKSTTEHPVLKGDTSELAWLDMLQTYLPKRYEAQKGIVIDSEGSKSEQIDIVIFDRQYSPFIFTNSGIHYIPAESVYAVFEVKQSLNKDNLAYAQQKTKSVRSLKKTSLPVPNIYGTSTAKEPHFIHGGLLSLSSDWTPPFGQPFEKQMQAADETSMLNLVCAASEGFFELDEGKQIYLKQKPVTMFFFRLVSVLQQKGTAPMMDIMAYAKWLEV
C: MTDNLLPHLLSGFNDDLLNQLRLGKSTTEHPVLKGDTSELAWLDMLQTYLPKRYEAQKGIVIDSEGSKSEQIDIVIFDRQYSPFIFTNSGIHYIPAESVYAVFEVKQSLNKDNLAYAQQKTKSVRSLKKTSLPVPNIYGTSTAKEPHFIHGGLLSLSSDWTPPFGQPFEKQMQAADETSMLNLVCAASEGFFELDEGKQIYLKQKPVTMFFFRLVSVLQQKGTAPMMDIMAYAKWLEV
B: MTDNLLPHLLSGFNDDLLNQLRLGKSTTEHPVLKGDTSELAWLDMLQTYLPKRYEAQKGIVIDSEGSKSEQIDIVIFDRQYSPFIFTNSGIHYIPAESVYAVFEVKQSLNKDNLAYAQQKTKSVRSLKKTSLPVPNIYGTSTAKEPHFIHGGLLSLSSDWTPPFGQPFEKQMQAADETSMLNLVCAASEGFFELDEGKQIYLKQKPVTMFFFRLVSVLQQKGTAPMMDIMAYAKWLEV
input PDB
Selected Chain(s) A,B,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]                                                (00:00:09)
[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 all chain(s) selected           (00:00:09)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:09)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:09)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:21:31)
[INFO]       Auto_mut: Residue number 138 from chain B and a score of 1.331 (tyrosine) selected    
                       for automated muatation                                                     (00:21:45)
[INFO]       Auto_mut: Residue number 32 from chain A and a score of 1.304 (valine) selected for   
                       automated muatation                                                         (00:21:45)
[INFO]       Auto_mut: Residue number 32 from chain C and a score of 1.298 (valine) selected for   
                       automated muatation                                                         (00:21:45)
[INFO]       Auto_mut: Residue number 138 from chain C and a score of 1.271 (tyrosine) selected    
                       for automated muatation                                                     (00:21:45)
[INFO]       Auto_mut: Residue number 32 from chain B and a score of 1.248 (valine) selected for   
                       automated muatation                                                         (00:21:45)
[INFO]       Auto_mut: Residue number 138 from chain A and a score of 1.235 (tyrosine) selected    
                       for automated muatation                                                     (00:21:45)
[INFO]       Auto_mut: Mutating residue number 138 from chain B (tyrosine) into glutamic acid      (00:21:45)
[INFO]       Auto_mut: Mutating residue number 138 from chain B (tyrosine) into aspartic acid      (00:21:45)
[INFO]       Auto_mut: Mutating residue number 32 from chain A (valine) into glutamic acid         (00:21:45)
[INFO]       Auto_mut: Mutating residue number 32 from chain A (valine) into lysine                (00:31:14)
[INFO]       Auto_mut: Mutating residue number 138 from chain B (tyrosine) into lysine             (00:31:25)
[INFO]       Auto_mut: Mutating residue number 138 from chain B (tyrosine) into arginine           (00:31:46)
[INFO]       Auto_mut: Mutating residue number 32 from chain A (valine) into aspartic acid         (00:41:27)
[INFO]       Auto_mut: Mutating residue number 32 from chain C (valine) into glutamic acid         (00:42:21)
[INFO]       Auto_mut: Mutating residue number 32 from chain C (valine) into aspartic acid         (00:43:11)
[INFO]       Auto_mut: Mutating residue number 32 from chain A (valine) into arginine              (00:50:52)
[INFO]       Auto_mut: Mutating residue number 32 from chain C (valine) into lysine                (00:52:25)
[INFO]       Auto_mut: Mutating residue number 32 from chain C (valine) into arginine              (00:52:56)
[INFO]       Auto_mut: Mutating residue number 138 from chain C (tyrosine) into glutamic acid      (01:01:12)
[INFO]       Auto_mut: Mutating residue number 138 from chain C (tyrosine) into aspartic acid      (01:02:24)
[INFO]       Auto_mut: Mutating residue number 32 from chain B (valine) into glutamic acid         (01:02:59)
[INFO]       Auto_mut: Mutating residue number 138 from chain C (tyrosine) into lysine             (01:10:54)
[INFO]       Auto_mut: Mutating residue number 138 from chain C (tyrosine) into arginine           (01:11:54)
[INFO]       Auto_mut: Mutating residue number 32 from chain B (valine) into lysine                (01:12:27)
[INFO]       Auto_mut: Mutating residue number 32 from chain B (valine) into aspartic acid         (01:22:09)
[INFO]       Auto_mut: Mutating residue number 138 from chain A (tyrosine) into glutamic acid      (01:22:22)
[INFO]       Auto_mut: Mutating residue number 138 from chain A (tyrosine) into aspartic acid      (01:23:13)
[INFO]       Auto_mut: Mutating residue number 32 from chain B (valine) into arginine              (01:30:59)
[INFO]       Auto_mut: Mutating residue number 138 from chain A (tyrosine) into lysine             (01:32:43)
[INFO]       Auto_mut: Mutating residue number 138 from chain A (tyrosine) into arginine           (01:32:58)
[INFO]       Auto_mut: Effect of mutation residue number 138 from chain B (tyrosine) into glutamic 
                       acid: Energy difference: 0.7400 kcal/mol, Difference in average score from  
                       the base case: -0.0127                                                      (01:44:05)
[INFO]       Auto_mut: Effect of mutation residue number 138 from chain B (tyrosine) into lysine:  
                       Energy difference: 0.2896 kcal/mol, Difference in average score from the    
                       base case: -0.0121                                                          (01:44:05)
[INFO]       Auto_mut: Effect of mutation residue number 138 from chain B (tyrosine) into aspartic 
                       acid: Energy difference: 0.8428 kcal/mol, Difference in average score from  
                       the base case: -0.0107                                                      (01:44:06)
[INFO]       Auto_mut: Effect of mutation residue number 138 from chain B (tyrosine) into          
                       arginine: Energy difference: -1.7908 kcal/mol, Difference in average score  
                       from the base case: -0.0148                                                 (01:44:06)
[INFO]       Auto_mut: Effect of mutation residue number 32 from chain A (valine) into glutamic    
                       acid: Energy difference: -0.1530 kcal/mol, Difference in average score from 
                       the base case: -0.0165                                                      (01:44:06)
[INFO]       Auto_mut: Effect of mutation residue number 32 from chain A (valine) into lysine:     
                       Energy difference: -0.3246 kcal/mol, Difference in average score from the   
                       base case: -0.0210                                                          (01:44:06)
[INFO]       Auto_mut: Effect of mutation residue number 32 from chain A (valine) into aspartic    
                       acid: Energy difference: -0.2846 kcal/mol, Difference in average score from 
                       the base case: -0.0149                                                      (01:44:06)
[INFO]       Auto_mut: Effect of mutation residue number 32 from chain A (valine) into arginine:   
                       Energy difference: -0.2624 kcal/mol, Difference in average score from the   
                       base case: -0.0201                                                          (01:44:06)
[INFO]       Auto_mut: Effect of mutation residue number 32 from chain C (valine) into glutamic    
                       acid: Energy difference: -0.2129 kcal/mol, Difference in average score from 
                       the base case: -0.0176                                                      (01:44:06)
[INFO]       Auto_mut: Effect of mutation residue number 32 from chain C (valine) into lysine:     
                       Energy difference: -0.3988 kcal/mol, Difference in average score from the   
                       base case: -0.0178                                                          (01:44:06)
[INFO]       Auto_mut: Effect of mutation residue number 32 from chain C (valine) into aspartic    
                       acid: Energy difference: -1.2557 kcal/mol, Difference in average score from 
                       the base case: -0.0185                                                      (01:44:06)
[INFO]       Auto_mut: Effect of mutation residue number 32 from chain C (valine) into arginine:   
                       Energy difference: -0.4904 kcal/mol, Difference in average score from the   
                       base case: -0.0203                                                          (01:44:06)
[INFO]       Auto_mut: Effect of mutation residue number 138 from chain C (tyrosine) into glutamic 
                       acid: Energy difference: 0.3408 kcal/mol, Difference in average score from  
                       the base case: -0.0112                                                      (01:44:06)
[INFO]       Auto_mut: Effect of mutation residue number 138 from chain C (tyrosine) into lysine:  
                       Energy difference: 0.2771 kcal/mol, Difference in average score from the    
                       base case: -0.0123                                                          (01:44:06)
[INFO]       Auto_mut: Effect of mutation residue number 138 from chain C (tyrosine) into aspartic 
                       acid: Energy difference: 0.2831 kcal/mol, Difference in average score from  
                       the base case: -0.0114                                                      (01:44:06)
[INFO]       Auto_mut: Effect of mutation residue number 138 from chain C (tyrosine) into          
                       arginine: Energy difference: -1.8650 kcal/mol, Difference in average score  
                       from the base case: -0.0146                                                 (01:44:06)
[INFO]       Auto_mut: Effect of mutation residue number 32 from chain B (valine) into glutamic    
                       acid: Energy difference: -0.1974 kcal/mol, Difference in average score from 
                       the base case: -0.0183                                                      (01:44:06)
[INFO]       Auto_mut: Effect of mutation residue number 32 from chain B (valine) into lysine:     
                       Energy difference: -0.3466 kcal/mol, Difference in average score from the   
                       base case: -0.0179                                                          (01:44:06)
[INFO]       Auto_mut: Effect of mutation residue number 32 from chain B (valine) into aspartic    
                       acid: Energy difference: -1.2117 kcal/mol, Difference in average score from 
                       the base case: -0.0172                                                      (01:44:06)
[INFO]       Auto_mut: Effect of mutation residue number 32 from chain B (valine) into arginine:   
                       Energy difference: -0.4012 kcal/mol, Difference in average score from the   
                       base case: -0.0173                                                          (01:44:06)
[INFO]       Auto_mut: Effect of mutation residue number 138 from chain A (tyrosine) into glutamic 
                       acid: Energy difference: 0.3154 kcal/mol, Difference in average score from  
                       the base case: -0.0177                                                      (01:44:06)
[INFO]       Auto_mut: Effect of mutation residue number 138 from chain A (tyrosine) into lysine:  
                       Energy difference: 0.0671 kcal/mol, Difference in average score from the    
                       base case: -0.0192                                                          (01:44:06)
[INFO]       Auto_mut: Effect of mutation residue number 138 from chain A (tyrosine) into aspartic 
                       acid: Energy difference: 0.3221 kcal/mol, Difference in average score from  
                       the base case: -0.0156                                                      (01:44:06)
[INFO]       Auto_mut: Effect of mutation residue number 138 from chain A (tyrosine) into          
                       arginine: Energy difference: -1.8098 kcal/mol, Difference in average score  
                       from the base case: -0.0154                                                 (01:44:06)
[INFO]       Main:     Simulation completed successfully.                                          (01:44:27)
Show buried residues
Minimal score value
-3.4758
Maximal score value
1.3309
Average score
-0.6555
Total score value
-467.9992
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 0.4942
2 T A -0.4905
3 D A -1.7456
4 N A -1.3784
5 L A -1.0545
6 L A 0.0000
7 P A -0.7313
8 H A -1.1528
9 L A 0.0000
10 L A 0.0000
11 S A -0.8918
12 G A -1.4044
13 F A 0.0000
14 N A 0.0000
15 D A -2.1983
16 D A -2.7403
17 L A 0.0000
18 L A -1.8395
19 N A -2.5992
20 Q A -1.9894
21 L A 0.0000
22 R A -2.2484
23 L A -0.4431
24 G A 0.0000
25 K A -2.2880
26 S A -1.3847
27 T A -0.9879
28 T A 0.0000
29 E A -2.3140
30 H A -1.4332
31 P A -0.4449
32 V A 1.3040
33 L A 0.6020
34 K A -0.5486
35 G A -0.5204
36 D A -0.3584
37 T A -0.2037
38 S A 0.0000
39 E A 0.0000
40 L A -0.1612
41 A A 0.0000
42 W A 0.0000
43 L A 0.0000
44 D A -1.7930
45 M A 0.0000
46 L A 0.0000
47 Q A -1.6792
48 T A -1.0728
49 Y A -0.5558
50 L A 0.0000
51 P A 0.0000
52 K A -1.8066
53 R A 0.0000
54 Y A 0.0000
55 E A -0.9270
56 A A 0.0000
57 Q A -0.8724
58 K A -0.8419
59 G A 0.0000
60 I A 0.0000
61 V A 0.0000
62 I A 0.0000
63 D A 0.0000
64 S A 0.0000
65 E A -2.5044
66 G A -1.8031
67 S A -1.5484
68 K A -2.0426
69 S A 0.0000
70 E A -2.4019
71 Q A -1.5835
72 I A 0.0000
73 D A -0.9739
74 I A 0.0000
75 V A 0.0000
76 I A 0.0000
77 F A 0.0000
78 D A 0.0000
79 R A 0.0000
80 Q A 0.0000
81 Y A -0.0882
82 S A 0.0000
83 P A 0.0000
84 F A 0.0326
85 I A 0.0000
86 F A 0.0000
87 T A -0.4647
88 N A -1.0563
89 S A -0.7157
90 G A -0.6946
91 I A -0.3347
92 H A -0.4158
93 Y A -0.2962
94 I A 0.0000
95 P A 0.0000
96 A A 0.0000
97 E A 0.0000
98 S A 0.0000
99 V A 0.0000
100 Y A 0.0000
101 A A 0.0000
102 V A 0.0000
103 F A 0.0000
104 E A 0.0000
105 V A 0.0000
106 K A -0.8102
107 Q A -1.2906
108 S A -1.2732
109 L A 0.0000
110 N A -2.1670
111 K A -2.9931
112 D A -2.4169
113 N A -1.4148
114 L A 0.0000
115 A A -0.8718
116 Y A -0.1156
117 A A 0.0000
118 Q A 0.0000
119 Q A -1.3829
120 K A -1.3240
121 T A 0.0000
122 K A -1.9463
123 S A -1.6303
124 V A 0.0000
125 R A -1.0980
126 S A -1.0790
127 L A 0.0000
128 K A -2.1854
129 K A -1.6498
130 T A -0.8531
131 S A -0.5132
132 L A -0.1388
133 P A -0.1226
134 V A 0.0830
135 P A -0.1694
136 N A 0.0237
137 I A 0.6179
138 Y A 1.2351
139 G A 0.3806
140 T A 0.0308
141 S A 0.0000
142 T A -0.0141
143 A A -0.3583
144 K A -0.8549
145 E A -1.8512
146 P A -1.1794
147 H A -0.4708
148 F A 0.5546
149 I A 0.0000
150 H A 0.0000
151 G A 0.0000
152 G A 0.0000
153 L A 0.0000
154 L A 0.0000
155 S A 0.0000
156 L A 0.0000
157 S A -0.9699
158 S A -1.1734
159 D A -2.1322
160 W A -1.2724
161 T A -0.7336
162 P A -0.6870
163 P A 0.0000
164 F A -0.6358
165 G A -1.2804
166 Q A -2.3298
167 P A -2.1179
168 F A 0.0000
169 E A -3.2109
170 K A -3.4758
171 Q A -2.5803
172 M A 0.0000
173 Q A -2.5092
174 A A -1.8284
175 A A -2.0176
176 D A -2.8995
177 E A -2.7740
178 T A -1.8808
179 S A -1.6835
180 M A -1.5161
181 L A 0.0000
182 N A 0.0000
183 L A 0.0000
184 V A 0.0000
185 C A 0.0000
186 A A 0.0000
187 A A 0.0000
188 S A -1.1614
189 E A -1.0794
190 G A 0.0000
191 F A 0.0000
192 F A 0.0000
193 E A 0.0000
194 L A -1.2037
195 D A -2.1351
196 E A -2.8469
197 G A -2.3915
198 K A -2.7601
199 Q A -1.8225
200 I A 0.1342
201 Y A 1.0140
202 L A -0.1880
203 K A -1.9567
204 Q A -1.7295
205 K A -1.4359
206 P A 0.0000
207 V A 0.0000
208 T A 0.0000
209 M A 0.0000
210 F A 0.0000
211 F A 0.0000
212 F A 0.0000
213 R A -0.1988
214 L A 0.0000
215 V A 0.0000
216 S A -0.4510
217 V A 0.0000
218 L A 0.0000
219 Q A 0.0000
220 Q A -1.2799
221 K A -0.7227
222 G A -0.4620
223 T A -0.2305
224 A A 0.0000
225 P A 0.0000
226 M A -0.2035
227 M A 0.0000
228 D A -0.2882
229 I A 0.0000
230 M A -0.1184
231 A A -0.5403
232 Y A 0.0000
233 A A 0.0000
234 K A -1.2608
235 W A -0.6933
236 L A 0.0000
237 E A -1.5072
238 V A 0.4806
1 M B 0.5024
2 T B -0.4854
3 D B -1.7562
4 N B -1.2929
5 L B -0.9411
6 L B 0.0000
7 P B -0.7545
8 H B -1.2042
9 L B 0.0000
10 L B 0.0000
11 S B -0.9406
12 G B -1.5391
13 F B 0.0000
14 N B 0.0000
15 D B -2.2327
16 D B -2.7904
17 L B 0.0000
18 L B -1.8206
19 N B -2.6379
20 Q B -1.9905
21 L B 0.0000
22 R B -2.1847
23 L B -0.4345
24 G B 0.0000
25 K B -2.2769
26 S B -1.3505
27 T B -0.9527
28 T B 0.0000
29 E B -2.2681
30 H B -1.3449
31 P B -0.4763
32 V B 1.2478
33 L B 0.5008
34 K B -0.5866
35 G B -0.5769
36 D B -0.5516
37 T B -0.1964
38 S B 0.0000
39 E B 0.0000
40 L B 0.2295
41 A B -0.6704
42 W B 0.0000
43 L B 0.0000
44 D B -1.6994
45 M B 0.0000
46 L B 0.0000
47 Q B -1.8280
48 T B -1.1429
49 Y B -0.6250
50 L B 0.0000
51 P B 0.0000
52 K B -1.8076
53 R B 0.0000
54 Y B 0.0000
55 E B -0.9854
56 A B 0.0000
57 Q B -0.9588
58 K B -0.9602
59 G B 0.0000
60 I B 0.0000
61 V B 0.0000
62 I B 0.0000
63 D B 0.0000
64 S B 0.0000
65 E B -2.6646
66 G B -1.9838
67 S B -1.8072
68 K B -2.4882
69 S B 0.0000
70 E B -2.4464
71 Q B -1.8552
72 I B 0.0000
73 D B -0.9892
74 I B 0.0000
75 V B 0.0000
76 I B 0.0000
77 F B 0.0000
78 D B 0.0000
79 R B 0.0000
80 Q B 0.0000
81 Y B -0.1384
82 S B 0.0000
83 P B 0.0000
84 F B 0.0000
85 I B 0.2342
86 F B 0.0000
87 T B -0.5613
88 N B -1.2859
89 S B -0.8333
90 G B -0.7984
91 I B -0.5183
92 H B -0.5688
93 Y B -0.4383
94 I B 0.0000
95 P B 0.0000
96 A B 0.0000
97 E B 0.0000
98 S B 0.0000
99 V B 0.0000
100 Y B 0.0000
101 A B 0.0000
102 V B 0.0000
103 F B 0.0000
104 E B 0.0000
105 V B 0.0000
106 K B -0.7671
107 Q B -1.2647
108 S B -1.2499
109 L B 0.0000
110 N B -2.1658
111 K B -3.0027
112 D B -2.4336
113 N B -1.4232
114 L B 0.0000
115 A B -0.9061
116 Y B -0.1585
117 A B 0.0000
118 Q B 0.0000
119 Q B -1.3530
120 K B -1.3106
121 T B 0.0000
122 K B -1.8304
123 S B -1.6431
124 V B 0.0000
125 R B -1.1157
126 S B -1.1241
127 L B 0.0000
128 K B -2.5435
129 K B -1.7957
130 T B -0.9266
131 S B -0.5007
132 L B -0.1032
133 P B -0.1158
134 V B 0.0758
135 P B -0.1315
136 N B 0.0626
137 I B 0.8258
138 Y B 1.3309
139 G B 0.4355
140 T B 0.0529
141 S B 0.0000
142 T B -0.0338
143 A B -0.3566
144 K B -0.8645
145 E B -1.8798
146 P B -1.2450
147 H B -0.5443
148 F B 0.3971
149 I B 0.0000
150 H B 0.0000
151 G B 0.0000
152 G B 0.0000
153 L B 0.0000
154 L B 0.0000
155 S B 0.0000
156 L B 0.0000
157 S B -0.9118
158 S B -1.0973
159 D B -2.1364
160 W B -1.2738
161 T B -0.7231
162 P B -0.6721
163 P B 0.0000
164 F B -0.5608
165 G B -1.2058
166 Q B -2.2297
167 P B -2.0257
168 F B 0.0000
169 E B -2.9407
170 K B -3.3422
171 Q B -2.5052
172 M B 0.0000
173 Q B -2.4277
174 A B -1.7806
175 A B -1.9934
176 D B -2.8441
177 E B -2.7439
178 T B -1.8482
179 S B -1.6437
180 M B -1.5093
181 L B 0.0000
182 N B 0.0000
183 L B 0.0000
184 V B 0.0000
185 C B 0.0000
186 A B 0.0000
187 A B 0.0000
188 S B -1.0458
189 E B -0.9824
190 G B 0.0000
191 F B 0.0000
192 F B 0.0000
193 E B 0.0000
194 L B -1.0859
195 D B -2.0803
196 E B -2.8108
197 G B -2.3113
198 K B -2.5796
199 Q B -1.4855
200 I B 0.3231
201 Y B 1.0634
202 L B -0.2684
203 K B -1.9866
204 Q B -1.7655
205 K B -1.4443
206 P B 0.0000
207 V B 0.0000
208 T B 0.0000
209 M B 0.0000
210 F B 0.0000
211 F B 0.0000
212 F B 0.0000
213 R B -0.2290
214 L B 0.0000
215 V B 0.0000
216 S B -0.4906
217 V B 0.0000
218 L B 0.0000
219 Q B -0.6842
220 Q B -1.3235
221 K B -0.7660
222 G B -0.4878
223 T B -0.2534
224 A B 0.0000
225 P B 0.0000
226 M B -0.1790
227 M B 0.0000
228 D B -0.2994
229 I B 0.0000
230 M B -0.1882
231 A B -0.6331
232 Y B 0.0000
233 A B -0.6664
234 K B -1.5439
235 W B -0.8403
236 L B 0.0000
237 E B -1.5598
238 V B 0.4273
1 M C 0.4984
2 T C -0.4862
3 D C -1.7395
4 N C -1.3070
5 L C -0.9505
6 L C 0.0000
7 P C -0.6807
8 H C -1.1119
9 L C 0.0000
10 L C 0.0000
11 S C -0.8906
12 G C -1.3669
13 F C 0.0000
14 N C 0.0000
15 D C -2.0915
16 D C -2.6257
17 L C 0.0000
18 L C -1.5245
19 N C -2.1526
20 Q C -1.7633
21 L C 0.0000
22 R C -1.8482
23 L C -0.2772
24 G C 0.0000
25 K C -2.4843
26 S C -1.4514
27 T C -1.0312
28 T C 0.0000
29 E C -2.3690
30 H C -1.4701
31 P C -0.5229
32 V C 1.2976
33 L C 0.5477
34 K C -0.6152
35 G C -0.5108
36 D C -0.3033
37 T C -0.1987
38 S C 0.0000
39 E C 0.0000
40 L C -0.1407
41 A C 0.0000
42 W C 0.0000
43 L C 0.0000
44 D C -1.8792
45 M C 0.0000
46 L C 0.0000
47 Q C -1.9072
48 T C -1.2068
49 Y C 0.0000
50 L C 0.0000
51 P C 0.0000
52 K C -1.7225
53 R C 0.0000
54 Y C 0.0000
55 E C -0.9016
56 A C 0.0000
57 Q C -0.9672
58 K C -1.0882
59 G C 0.0000
60 I C 0.0000
61 V C 0.0000
62 I C 0.0000
63 D C 0.0000
64 S C 0.0000
65 E C -2.6005
66 G C -1.8362
67 S C -1.6871
68 K C -1.8683
69 S C 0.0000
70 E C -2.1841
71 Q C -1.9021
72 I C 0.0000
73 D C -1.0947
74 I C 0.0000
75 V C 0.0000
76 I C 0.0000
77 F C 0.0000
78 D C 0.0000
79 R C 0.0000
80 Q C 0.0000
81 Y C -0.0774
82 S C 0.0000
83 P C 0.0000
84 F C 0.0000
85 I C 0.0000
86 F C 0.0000
87 T C -0.7539
88 N C -1.5590
89 S C -0.9627
90 G C -0.8962
91 I C -0.6564
92 H C -0.7181
93 Y C -0.4997
94 I C 0.0000
95 P C 0.0000
96 A C 0.0000
97 E C 0.0000
98 S C 0.0000
99 V C 0.0000
100 Y C 0.0000
101 A C 0.0000
102 V C 0.0000
103 F C 0.0000
104 E C 0.0000
105 V C 0.0000
106 K C -0.6914
107 Q C -1.2660
108 S C -1.2331
109 L C 0.0000
110 N C -2.1680
111 K C -3.0218
112 D C -2.4652
113 N C -1.4465
114 L C 0.0000
115 A C -0.9542
116 Y C -0.2602
117 A C 0.0000
118 Q C 0.0000
119 Q C -1.3684
120 K C -1.3245
121 T C 0.0000
122 K C -1.8692
123 S C -1.5248
124 V C 0.0000
125 R C -1.1510
126 S C -1.1129
127 L C 0.0000
128 K C -2.5226
129 K C -1.8735
130 T C -0.9659
131 S C -0.5227
132 L C -0.1311
133 P C -0.1080
134 V C 0.0791
135 P C -0.1419
136 N C 0.0543
137 I C 0.6973
138 Y C 1.2713
139 G C 0.4091
140 T C 0.0486
141 S C 0.0000
142 T C -0.0496
143 A C -0.3775
144 K C -0.8779
145 E C -1.8890
146 P C -1.2429
147 H C -0.5187
148 F C 0.4676
149 I C 0.0000
150 H C 0.0000
151 G C 0.0000
152 G C 0.0000
153 L C 0.0000
154 L C 0.0000
155 S C 0.0000
156 L C 0.0000
157 S C -0.8909
158 S C -1.1455
159 D C -2.1307
160 W C -1.2618
161 T C -0.7215
162 P C -0.6735
163 P C 0.0000
164 F C -0.3768
165 G C -1.1934
166 Q C -2.2173
167 P C -2.0292
168 F C 0.0000
169 E C -2.9051
170 K C -3.3243
171 Q C -2.4941
172 M C 0.0000
173 Q C -2.4121
174 A C -1.5846
175 A C -1.9901
176 D C -2.8415
177 E C -2.7529
178 T C -1.8658
179 S C -1.6753
180 M C -1.5144
181 L C 0.0000
182 N C 0.0000
183 L C 0.0000
184 V C 0.0000
185 C C 0.0000
186 A C 0.0000
187 A C 0.0000
188 S C -1.0404
189 E C -1.0464
190 G C 0.0000
191 F C 0.0000
192 F C 0.0000
193 E C 0.0000
194 L C -1.3776
195 D C -2.3824
196 E C -3.0244
197 G C -2.6157
198 K C -3.1863
199 Q C -2.0414
200 I C 0.0131
201 Y C 0.9605
202 L C -0.3030
203 K C -2.0435
204 Q C -1.7778
205 K C -1.4493
206 P C 0.0000
207 V C 0.0000
208 T C 0.0000
209 M C 0.0000
210 F C 0.0000
211 F C 0.0000
212 F C 0.0000
213 R C -0.2861
214 L C 0.0000
215 V C 0.0000
216 S C -0.5233
217 V C 0.0000
218 L C 0.0000
219 Q C -0.7060
220 Q C -1.3302
221 K C -0.7589
222 G C -0.5073
223 T C -0.2496
224 A C 0.0000
225 P C 0.0000
226 M C -0.1817
227 M C 0.0000
228 D C -0.3179
229 I C 0.0000
230 M C -0.1869
231 A C -0.6450
232 Y C 0.0000
233 A C 0.0000
234 K C -1.6156
235 W C -0.8800
236 L C 0.0000
237 E C -1.6012
238 V C 0.4129
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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
YR138A -1.8098 -0.0154 View CSV PDB
YR138C -1.865 -0.0146 View CSV PDB
YR138B -1.7908 -0.0148 View CSV PDB
VD32C -1.2557 -0.0185 View CSV PDB
VD32B -1.2117 -0.0172 View CSV PDB
VR32C -0.4904 -0.0203 View CSV PDB
VK32A -0.3246 -0.021 View CSV PDB
VR32B -0.4012 -0.0173 View CSV PDB
VR32A -0.2624 -0.0201 View CSV PDB
YK138A 0.0671 -0.0192 View CSV PDB
YK138C 0.2771 -0.0123 View CSV PDB
YK138B 0.2896 -0.0121 View CSV PDB
 
Laboratory of Theory of Biopolymers 2018