Project name: SrMilN_RSO [mutate: LN258A, LN258B, VT136A, VT136B, LV50A, LV50B, TA257B, TA257A]

Status: done

Started: 2026-04-13 17:56:32
Settings
Chain sequence(s) A: MREPGLIAPLVTPLTPDGAVSEACVRAQVALVKPYVTALMPGISCGEGWLLDKPRWERLAAAVLDCRDGLPVHLGVQAADTAEVIRKATWAVKHGADAVTVGPPHGAGAKQTAVHEHFATVCAAVDTPVCVYHESVVSGTRMTPATLTAVCRLDGVKAVKESGKEPSVTNDLIAAVPDVAVHQGWEDLFHATPGAAGLIGPLVLIDPALCAELVAGVGGVQGVVTDRCRELGLFRPDYVAKTKKELCRLGVLAHAVTL
B: MREPGLIAPLVTPLTPDGAVSEACVRAQVALVKPYVTALMPGISCGEGWLLDKPRWERLAAAVLDCRDGLPVHLGVQAADTAEVIRKATWAVKHGADAVTVGPPHGAGAKQTAVHEHFATVCAAVDTPVCVYHESVVSGTRMTPATLTAVCRLDGVKAVKESGKEPSVTNDLIAAVPDVAVHQGWEDLFHATPGAAGLIGPLVLIDPALCAELVAGVGGVQGVVTDRCRELGLFRPDYVAKTKKELCRLGVLAHAVTL
input PDB
Selected Chain(s) A,B
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues TA257A,LN258B,TA257B,LV50B,LN258A,VT136B,LV50A,VT136A
Energy difference between WT (input) and mutated protein (by FoldX) 11.1072 kcal/mol

CAUTION: Your mutation/s can destabilize the protein structure

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 all 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]       FoldX:    Building mutant model                                                       (00:02:45)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:06:12)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:08:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:45)
Show buried residues

Minimal score value
-3.4851
Maximal score value
0.9084
Average score
-0.6627
Total score value
-341.9773

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 -0.2558
2 R A -1.6322
3 E A -2.1969
4 P A -1.2538
5 G A -0.7059
6 L A 0.0000
7 I A 0.0000
8 A A 0.0000
9 P A 0.0000
10 L A 0.0000
11 V A 0.0000
12 T A 0.0000
13 P A 0.0000
14 L A 0.0000
15 T A -0.8590
16 P A -1.0484
17 D A -1.8648
18 G A -1.1596
19 A A -1.1326
20 V A 0.0000
21 S A -1.2664
22 E A -2.3508
23 A A -1.0581
24 C A 0.0000
25 V A 0.0000
26 R A -1.1676
27 A A 0.0000
28 Q A 0.0000
29 V A 0.0000
30 A A -0.5495
31 L A 0.0000
32 V A 0.0000
33 K A -0.6185
34 P A -0.1465
35 Y A -0.0733
36 V A 0.0000
37 T A -0.0924
38 A A 0.0000
39 L A 0.0000
40 M A 0.0000
41 P A 0.0000
42 G A 0.0000
43 I A 0.0000
44 S A 0.0000
45 C A 0.0000
46 G A 0.0000
47 E A 0.0000
48 G A 0.0000
49 W A 0.9084
50 V A 0.5480 mutated: LV50A
51 L A 0.0000
52 D A -1.5250
53 K A -2.1633
54 P A -1.9351
55 R A -1.9349
56 W A 0.0000
57 E A -2.1302
58 R A -2.7552
59 L A 0.0000
60 A A 0.0000
61 A A -1.6112
62 A A -1.7017
63 V A 0.0000
64 L A -1.5855
65 D A -2.4772
66 C A -1.7352
67 R A -1.7911
68 D A -2.4602
69 G A -1.5255
70 L A -0.9492
71 P A -0.8209
72 V A 0.0000
73 H A -0.4698
74 L A 0.0000
75 G A 0.0000
76 V A 0.0000
77 Q A 0.0000
78 A A -0.3278
79 A A -0.9513
80 D A -1.6392
81 T A -1.0702
82 A A -0.5539
83 E A -0.8057
84 V A 0.0000
85 I A -0.2014
86 R A -0.6283
87 K A 0.0000
88 A A 0.0000
89 T A -0.7552
90 W A -0.7523
91 A A 0.0000
92 V A -1.0915
93 K A -1.8438
94 H A -1.8655
95 G A -1.3840
96 A A -1.0239
97 D A -1.2494
98 A A 0.0000
99 V A 0.0000
100 T A 0.0000
101 V A 0.0000
102 G A 0.0000
103 P A 0.0000
104 P A -1.4781
105 H A -1.7708
106 G A -1.6188
107 A A 0.0000
108 G A -1.4465
109 A A -1.3764
110 K A -2.1206
111 Q A -1.6088
112 T A -1.2897
113 A A -1.3906
114 V A 0.0000
115 H A -1.4929
116 E A -2.0359
117 H A 0.0000
118 F A 0.0000
119 A A -1.1105
120 T A -0.4845
121 V A 0.0000
122 C A -0.7722
123 A A -0.4737
124 A A -0.3135
125 V A 0.0000
126 D A -1.6990
127 T A -1.2189
128 P A -1.3844
129 V A 0.0000
130 C A 0.0000
131 V A 0.0000
132 Y A 0.0000
133 H A 0.0000
134 E A 0.0000
135 S A -0.7407
136 T A -0.4026 mutated: VT136A
137 V A -0.0732
138 S A 0.0000
139 G A -1.1579
140 T A 0.0000
141 R A -1.7084
142 M A 0.0000
143 T A -0.5349
144 P A -0.5162
145 A A -0.0453
146 T A 0.0000
147 L A 0.0000
148 T A -0.6431
149 A A -0.6293
150 V A 0.0000
151 C A 0.0000
152 R A -2.5492
153 L A -1.7580
154 D A -2.4056
155 G A -1.9471
156 V A 0.0000
157 K A -2.4871
158 A A 0.0000
159 V A 0.0000
160 K A 0.0000
161 E A 0.0000
162 S A -0.8316
163 G A -1.5377
164 K A -2.3830
165 E A -2.5956
166 P A -1.7653
167 S A -1.5061
168 V A -1.4939
169 T A 0.0000
170 N A -1.5618
171 D A -1.9257
172 L A 0.0000
173 I A -0.7367
174 A A -0.8013
175 A A -0.9125
176 V A 0.0000
177 P A -0.8348
178 D A -2.1927
179 V A -1.5559
180 A A -0.9529
181 V A 0.0000
182 H A 0.0000
183 Q A 0.0000
184 G A -0.2492
185 W A -0.3625
186 E A 0.0000
187 D A -1.1378
188 L A -0.7694
189 F A -0.3758
190 H A -0.9489
191 A A -0.7359
192 T A 0.0000
193 P A -0.6068
194 G A -0.2532
195 A A 0.0000
196 A A 0.0000
197 G A 0.0000
198 L A 0.0000
199 I A 0.0000
200 G A 0.0000
201 P A 0.0000
202 L A 0.0000
203 V A 0.0000
204 L A 0.0000
205 I A 0.0000
206 D A 0.0000
207 P A 0.0000
208 A A -0.3881
209 L A -0.0789
210 C A 0.0000
211 A A -0.4277
212 E A -1.0725
213 L A 0.0000
214 V A 0.0000
215 A A -0.7158
216 G A -0.6440
217 V A -0.0600
218 G A -0.6197
219 G A -0.4989
220 V A 0.0000
221 Q A -0.6849
222 G A -0.6225
223 V A 0.2239
224 V A 0.0000
225 T A -1.5585
226 D A -2.8233
227 R A -2.1707
228 C A 0.0000
229 R A -3.4851
230 E A -3.1724
231 L A -1.9822
232 G A 0.0000
233 L A 0.0000
234 F A -1.1959
235 R A -1.9877
236 P A -1.2121
237 D A -1.1673
238 Y A -0.8100
239 V A -0.5461
240 A A -0.9173
241 K A -1.1970
242 T A 0.0000
243 K A 0.0000
244 K A -1.9695
245 E A 0.0000
246 L A 0.0000
247 C A -1.1194
248 R A -1.4734
249 L A 0.0000
250 G A 0.0000
251 V A 0.0000
252 L A 0.0000
253 A A -0.3660
254 H A -0.5430
255 A A -0.5923
256 V A -0.2533
257 A A -0.4107 mutated: TA257A
258 N A -0.9144 mutated: LN258A
1 M B -0.3556
2 R B -1.8289
3 E B -2.2934
4 P B -1.3046
5 G B -0.7331
6 L B 0.0000
7 I B 0.0000
8 A B 0.0000
9 P B 0.0000
10 L B 0.0000
11 V B 0.0000
12 T B 0.0000
13 P B 0.0000
14 L B 0.0000
15 T B -0.8412
16 P B -1.0469
17 D B -1.8717
18 G B -1.1567
19 A B -1.0908
20 V B 0.0000
21 S B -1.1771
22 E B -2.2044
23 A B -0.9782
24 C B 0.0000
25 V B 0.0000
26 R B -1.1422
27 A B 0.0000
28 Q B 0.0000
29 V B 0.0000
30 A B 0.0000
31 L B 0.0000
32 V B 0.0000
33 K B -0.6105
34 P B -0.1406
35 Y B -0.0568
36 V B 0.0000
37 T B -0.0906
38 A B 0.0000
39 L B 0.0000
40 M B 0.0000
41 P B 0.0000
42 G B 0.0000
43 I B 0.0000
44 S B 0.0000
45 C B 0.0000
46 G B 0.0000
47 E B 0.0000
48 G B 0.0000
49 W B 0.6835
50 V B 0.1944 mutated: LV50B
51 L B 0.0000
52 D B -1.9009
53 K B -2.5510
54 P B -1.9932
55 R B -1.9291
56 W B 0.0000
57 E B -1.9615
58 R B -2.6472
59 L B 0.0000
60 A B 0.0000
61 A B -1.4977
62 A B 0.0000
63 V B 0.0000
64 L B -1.6302
65 D B -2.5293
66 C B 0.0000
67 R B -1.8636
68 D B -2.5078
69 G B -1.5470
70 L B -0.9606
71 P B -0.8066
72 V B 0.0000
73 H B -0.4527
74 L B 0.0000
75 G B 0.0000
76 V B 0.0000
77 Q B 0.0000
78 A B -0.4443
79 A B -1.0062
80 D B -1.7101
81 T B -1.1534
82 A B -0.6864
83 E B -1.0687
84 V B 0.0000
85 I B -0.3115
86 R B -0.7838
87 K B 0.0000
88 A B 0.0000
89 T B -0.7960
90 W B -0.7253
91 A B 0.0000
92 V B -1.0587
93 K B -1.8391
94 H B -1.8445
95 G B -1.3663
96 A B -0.9933
97 D B -1.1959
98 A B 0.0000
99 V B 0.0000
100 T B 0.0000
101 V B 0.0000
102 G B 0.0000
103 P B 0.0000
104 P B -1.5108
105 H B -1.7838
106 G B -1.6285
107 A B -1.5789
108 G B -1.4665
109 A B -1.4009
110 K B -2.1292
111 Q B -1.6202
112 T B -1.2843
113 A B -1.3839
114 V B 0.0000
115 H B -1.4890
116 E B -2.0338
117 H B 0.0000
118 F B 0.0000
119 A B -1.1107
120 T B -0.4825
121 V B 0.0000
122 C B -0.7717
123 A B -0.4705
124 A B -0.3140
125 V B 0.0000
126 D B -1.6938
127 T B -1.2045
128 P B -1.3722
129 V B 0.0000
130 C B 0.0000
131 V B 0.0000
132 Y B 0.0000
133 H B 0.0000
134 E B 0.0000
135 S B -0.8033
136 T B -0.4415 mutated: VT136B
137 V B -0.1073
138 S B 0.0000
139 G B -1.1879
140 T B 0.0000
141 R B -1.8215
142 M B 0.0000
143 T B -0.5506
144 P B -0.5090
145 A B -0.0364
146 T B 0.0000
147 L B 0.0000
148 T B -0.6343
149 A B -0.6286
150 V B 0.0000
151 C B 0.0000
152 R B -2.5522
153 L B -1.7637
154 D B -2.4086
155 G B -1.9509
156 V B 0.0000
157 K B -2.4884
158 A B 0.0000
159 V B 0.0000
160 K B 0.0000
161 E B 0.0000
162 S B -0.7321
163 G B -1.4053
164 K B -1.9212
165 E B -2.2996
166 P B -1.6189
167 S B -1.3855
168 V B -1.3377
169 T B 0.0000
170 N B -1.5214
171 D B -1.8986
172 L B 0.0000
173 I B -0.7260
174 A B -0.8032
175 A B -0.9194
176 V B 0.0000
177 P B -0.8341
178 D B -2.1902
179 V B -1.5571
180 A B -0.8702
181 V B 0.0000
182 H B 0.0000
183 Q B 0.0000
184 G B -0.1727
185 W B -0.1892
186 E B 0.0000
187 D B -0.7638
188 L B -0.5750
189 F B 0.0000
190 H B -0.9769
191 A B -0.7218
192 T B 0.0000
193 P B -0.6478
194 G B -0.2757
195 A B 0.0000
196 A B 0.0000
197 G B 0.0000
198 L B 0.0000
199 I B 0.0000
200 G B 0.0000
201 P B 0.0000
202 L B 0.0000
203 V B 0.0000
204 L B 0.0000
205 I B 0.0000
206 D B 0.0000
207 P B 0.0000
208 A B -0.3740
209 L B -0.0411
210 C B 0.0000
211 A B -0.3556
212 E B -0.9126
213 L B 0.0000
214 V B 0.0000
215 A B -0.6430
216 G B -0.5877
217 V B 0.0695
218 G B -0.5575
219 G B -0.4583
220 V B 0.0000
221 Q B -0.6016
222 G B -0.5513
223 V B 0.2722
224 V B 0.0000
225 T B -1.4364
226 D B -2.7740
227 R B -2.1443
228 C B 0.0000
229 R B -3.4814
230 E B -3.1949
231 L B -1.9986
232 G B 0.0000
233 L B 0.0000
234 F B -1.2410
235 R B -2.1984
236 P B -1.3604
237 D B -1.3598
238 Y B -0.8863
239 V B -0.5516
240 A B -0.8791
241 K B -1.0822
242 T B 0.0000
243 K B 0.0000
244 K B -1.7209
245 E B 0.0000
246 L B 0.0000
247 C B -1.0090
248 R B -1.3959
249 L B 0.0000
250 G B 0.0000
251 V B 0.0000
252 L B 0.0000
253 A B -0.3244
254 H B -0.4756
255 A B -0.4840
256 V B -0.2193
257 A B -0.4187 mutated: TA257B
258 N B -0.9771 mutated: LN258B
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Laboratory of Theory of Biopolymers 2018