Project name: SrMilN [mutate: RQ53A, RK55A, RQ58A, RQ89A, RQ93A, RK112A, RQ120A, RQ141A, RT152A, RK157A, RK229A, RT235A, RQ244A]

Status: done

Started: 2026-04-13 20:44:17
Settings
Chain sequence(s) A: MREPGLIAPLVTPLTPDGAVSEACVRAQVARVRPYVRALMPGISCGEGWLLDRPRWERLAAAVLDCRDGLPVHLGVQAADTAEVIRRARWAVRHGADAVTVGPPHGAGARQRAVHEHFARVCAAVDTPVCVYHESVVSGTRMTPATLTAVCRLDGVRAVKESGREPSVTNDLIAAVPDVAVHQGWEDLFHATPGAAGLIGPLVLIDPALCAELVAGVGGVQGVVTDRCRELGLFRPDYVARTKRELCRLGVLAHAVTL
B: MREPGLIAPLVTPLTPDGAVSEACVRAQVARVRPYVRALMPGISCGEGWLLDRPRWERLAAAVLDCRDGLPVHLGVQAADTAEVIRRARWAVRHGADAVTVGPPHGAGARQRAVHEHFARVCAAVDTPVCVYHESVVSGTRMTPATLTAVCRLDGVRAVKESGREPSVTNDLIAAVPDVAVHQGWEDLFHATPGAAGLIGPLVLIDPALCAELVAGVGGVQGVVTDRCRELGLFRPDYVARTKRELCRLGVLAHAVTL
input PDB
Selected Chain(s) A,B
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues RK112A,RQ244A,RQ89A,RT235A,RQ53A,RQ141A,RK55A,RK229A,RQ120A,RQ58A,RK157A,RQ93A,RT152A
Energy difference between WT (input) and mutated protein (by FoldX) 7.95758 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                                                       (00:02:37)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:13:35)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:15:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:15:55)
Show buried residues

Minimal score value
-3.5034
Maximal score value
1.6678
Average score
-0.7042
Total score value
-363.3467

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 -0.3497
2 R A -2.2576
3 E A -2.4647
4 P A -1.4475
5 G A -0.8775
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 -0.9326
16 P A -1.1092
17 D A -1.8774
18 G A -0.7339
19 A A -0.9489
20 V A 0.0000
21 S A -1.0806
22 E A -2.1668
23 A A -0.9350
24 C A -0.6910
25 V A 0.0000
26 R A -1.3605
27 A A -0.4923
28 Q A 0.0000
29 V A 0.0000
30 A A 0.0000
31 R A 0.0000
32 V A 0.0000
33 R A -0.6069
34 P A -0.2639
35 Y A -0.1946
36 V A 0.0000
37 R A -0.6504
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 0.7286
50 L A 0.9190
51 L A 0.0000
52 D A -1.7723
53 Q A -1.7638 mutated: RQ53A
54 P A -1.3434
55 K A -1.2362 mutated: RK55A
56 W A 0.0000
57 E A -1.2503
58 Q A -1.1973 mutated: RQ58A
59 L A 0.0000
60 A A 0.0000
61 A A -1.1559
62 A A -1.4234
63 V A 0.0000
64 L A -1.3483
65 D A -2.5133
66 C A 0.0000
67 R A -1.8545
68 D A -2.5982
69 G A -1.5046
70 L A -1.0322
71 P A -0.8989
72 V A 0.0000
73 H A -0.4386
74 L A 0.0000
75 G A 0.0000
76 V A 0.0000
77 Q A 0.0000
78 A A -0.9194
79 A A -1.0071
80 D A -2.0558
81 T A -1.7067
82 A A -1.3282
83 E A -1.9122
84 V A 0.0000
85 I A -1.4829
86 R A -2.3360
87 R A 0.0000
88 A A 0.0000
89 Q A -2.1044 mutated: RQ89A
90 W A -1.3349
91 A A 0.0000
92 V A -1.0571
93 Q A -1.5264 mutated: RQ93A
94 H A -1.5667
95 G A -0.9407
96 A A -0.9168
97 D A -1.0912
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 -1.6451
105 H A -1.4515
106 G A -1.6395
107 A A 0.0000
108 G A -1.5152
109 A A -1.6994
110 R A -2.8045
111 Q A -2.5181
112 K A -2.9881 mutated: RK112A
113 A A -2.2336
114 V A 0.0000
115 H A -2.2252
116 E A -2.7597
117 H A 0.0000
118 F A 0.0000
119 A A -1.3989
120 Q A -1.4691 mutated: RQ120A
121 V A 0.0000
122 C A -1.0679
123 A A -0.8127
124 A A -0.9538
125 V A 0.0000
126 D A -2.0217
127 T A -1.3438
128 P A -1.3746
129 V A 0.0000
130 C A 0.0000
131 V A 0.0000
132 Y A 0.0000
133 H A -0.1343
134 E A 0.0000
135 S A 0.0873
136 V A 1.4062
137 V A 0.8498
138 S A 0.0000
139 G A -0.6230
140 T A 0.0000
141 Q A -1.5702 mutated: RQ141A
142 M A 0.0000
143 T A -0.5760
144 P A -0.4726
145 A A -0.0300
146 T A 0.0000
147 L A 0.0000
148 T A -0.1639
149 A A -0.0233
150 V A 0.0000
151 C A 0.0000
152 T A -0.7997 mutated: RT152A
153 L A -0.9163
154 D A -2.1589
155 G A -1.7168
156 V A 0.0000
157 K A -2.2883 mutated: RK157A
158 A A 0.0000
159 V A 0.0000
160 K A 0.0000
161 E A 0.0000
162 S A -0.4814
163 G A -1.2956
164 R A -2.3705
165 E A -2.4999
166 P A -1.7254
167 S A -1.4074
168 V A -1.2973
169 T A 0.0000
170 N A -1.4926
171 D A -1.8786
172 L A 0.0000
173 I A -0.7064
174 A A -0.7927
175 A A -0.6481
176 V A 0.0000
177 P A -0.9553
178 D A -2.1172
179 V A -1.3169
180 A A -1.0040
181 V A 0.0000
182 H A 0.0000
183 Q A 0.0000
184 G A 0.0000
185 W A -0.0723
186 E A 0.0000
187 D A -0.8545
188 L A -0.6898
189 F A 0.0000
190 H A -0.9576
191 A A -0.7290
192 T A 0.0000
193 P A -0.6765
194 G A -0.7457
195 A A 0.0000
196 A A -0.6516
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 -0.3387
207 P A 0.0000
208 A A -0.2529
209 L A -0.0723
210 C A 0.0000
211 A A -0.4634
212 E A -1.0761
213 L A 0.0000
214 V A 0.0000
215 A A -0.7218
216 G A -0.6715
217 V A -0.0773
218 G A -0.6261
219 G A -0.4965
220 V A 0.0000
221 Q A -0.6625
222 G A -0.5889
223 V A 0.2131
224 V A 0.0000
225 T A -1.5008
226 D A -2.8641
227 R A -2.3838
228 C A 0.0000
229 K A -3.2000 mutated: RK229A
230 E A -3.2527
231 L A -1.9778
232 G A -1.8672
233 L A 0.0000
234 F A -0.6112
235 T A -0.8255 mutated: RT235A
236 P A -0.8510
237 D A -1.9697
238 Y A -1.0343
239 V A -0.6390
240 A A -1.0008
241 R A -1.7526
242 T A 0.0000
243 K A 0.0000
244 Q A -1.8195 mutated: RQ244A
245 E A 0.0000
246 L A 0.0000
247 C A -1.2495
248 R A -1.8988
249 L A -0.9698
250 G A 0.0000
251 V A 0.0000
252 L A 0.0000
253 A A -0.4592
254 H A -0.7257
255 A A -0.6724
256 V A 0.2930
257 T A 0.7734
258 L A 1.6232
1 M B -0.3540
2 R B -2.2644
3 E B -2.4696
4 P B -1.5290
5 G B -1.0415
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 -0.9197
16 P B -1.0969
17 D B -1.8556
18 G B -0.7394
19 A B -1.1831
20 V B 0.0000
21 S B -1.2420
22 E B -2.3567
23 A B -0.8896
24 C B -0.6594
25 V B 0.0000
26 R B -1.2197
27 A B -0.3877
28 Q B 0.0000
29 V B 0.0000
30 A B 0.0000
31 R B 0.0000
32 V B 0.0000
33 R B -0.8242
34 P B -0.4403
35 Y B -0.3954
36 V B 0.0000
37 R B -1.3215
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 0.9642
50 L B 1.2381
51 L B 0.0000
52 D B -1.1078
53 R B -1.9437
54 P B -1.7555
55 R B -1.9005
56 W B 0.0000
57 E B -1.9452
58 R B -2.7424
59 L B 0.0000
60 A B 0.0000
61 A B -1.6706
62 A B -1.7583
63 V B 0.0000
64 L B -1.3669
65 D B -2.3055
66 C B -1.7472
67 R B -1.5948
68 D B -1.7702
69 G B -1.1354
70 L B 0.0000
71 P B -0.9900
72 V B 0.0000
73 H B -0.4637
74 L B 0.0000
75 G B 0.0000
76 V B 0.0000
77 Q B 0.0000
78 A B -0.7300
79 A B -0.9401
80 D B -2.0181
81 T B -1.7479
82 A B -1.2529
83 E B -1.5997
84 V B 0.0000
85 I B -1.6065
86 R B -2.3106
87 R B 0.0000
88 A B 0.0000
89 R B -2.5612
90 W B -1.7796
91 A B 0.0000
92 V B -1.8210
93 R B -2.4418
94 H B -2.1326
95 G B -1.3108
96 A B -1.2052
97 D B -1.2026
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 -1.7269
105 H B -1.5037
106 G B -1.7788
107 A B 0.0000
108 G B -1.7579
109 A B -1.9471
110 R B -2.9657
111 Q B -2.6679
112 R B -3.0764
113 A B -2.2345
114 V B 0.0000
115 H B -2.2906
116 E B -2.8339
117 H B 0.0000
118 F B 0.0000
119 A B -1.7253
120 R B -2.2507
121 V B 0.0000
122 C B -1.3144
123 A B -1.0989
124 A B -1.2244
125 V B 0.0000
126 D B -2.1129
127 T B -1.4100
128 P B -1.3170
129 V B 0.0000
130 C B 0.0000
131 V B 0.0000
132 Y B 0.0000
133 H B -0.2402
134 E B 0.0000
135 S B -0.1811
136 V B 1.2978
137 V B 0.8449
138 S B 0.0000
139 G B -0.8084
140 T B 0.0000
141 R B -2.2394
142 M B 0.0000
143 T B -0.6737
144 P B -0.4496
145 A B 0.0161
146 T B 0.0000
147 L B 0.0000
148 T B -0.5908
149 A B -0.6242
150 V B 0.0000
151 C B 0.0000
152 R B -2.5163
153 L B -1.7092
154 D B -2.5283
155 G B -1.8338
156 V B 0.0000
157 R B -2.0574
158 A B 0.0000
159 V B 0.0000
160 K B 0.0000
161 E B 0.0000
162 S B -0.5119
163 G B -1.3606
164 R B -2.4350
165 E B -2.5277
166 P B -1.7381
167 S B -1.4117
168 V B -1.2769
169 T B 0.0000
170 N B -1.5038
171 D B -1.8775
172 L B 0.0000
173 I B -0.7255
174 A B -0.8131
175 A B -0.9021
176 V B 0.0000
177 P B -0.9710
178 D B -2.2322
179 V B -1.4084
180 A B -0.8971
181 V B 0.0000
182 H B 0.0000
183 Q B 0.0000
184 G B 0.0000
185 W B -0.0944
186 E B 0.0000
187 D B -0.8794
188 L B -0.6989
189 F B 0.0000
190 H B -0.9597
191 A B -0.7308
192 T B 0.0000
193 P B -0.6849
194 G B -0.7704
195 A B 0.0000
196 A B -0.6708
197 G B 0.0000
198 L B 0.0000
199 I B 0.0000
200 G B 0.0000
201 P B 0.0410
202 L B 0.0000
203 V B 0.0000
204 L B 0.0000
205 I B 0.0000
206 D B -0.2865
207 P B 0.0000
208 A B -0.2310
209 L B -0.0060
210 C B 0.0000
211 A B -0.4260
212 E B -1.0030
213 L B 0.0000
214 V B 0.0000
215 A B -0.6975
216 G B -0.6573
217 V B -0.0649
218 G B -0.6257
219 G B -0.4575
220 V B 0.0000
221 Q B -0.6063
222 G B -0.5244
223 V B 0.4092
224 V B 0.0000
225 T B -1.4664
226 D B -2.8043
227 R B -2.2681
228 C B 0.0000
229 R B -3.5034
230 E B -3.2329
231 L B -2.0395
232 G B 0.0000
233 L B 0.0000
234 F B -1.2542
235 R B -2.2348
236 P B -1.2063
237 D B -1.4846
238 Y B -0.9924
239 V B -0.4818
240 A B -0.6040
241 R B -1.3533
242 T B 0.0000
243 K B 0.0000
244 R B -2.2276
245 E B 0.0000
246 L B 0.0000
247 C B -1.4173
248 R B -2.0940
249 L B 0.0000
250 G B -1.0557
251 V B 0.0000
252 L B 0.0000
253 A B -0.5367
254 H B -0.8241
255 A B -0.7869
256 V B 0.2140
257 T B 0.7344
258 L B 1.6678
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Laboratory of Theory of Biopolymers 2018