Project name: SrMilN

Status: done

Started: 2026-04-13 18:17:43
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
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]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:04:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:53)
Show buried residues

Minimal score value
-3.5492
Maximal score value
1.6648
Average score
-0.7312
Total score value
-377.2827

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 -0.3502
2 R A -2.2519
3 E A -2.4533
4 P A -1.4253
5 G A 0.0000
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 -0.9190
16 P A -1.0963
17 D A -1.8538
18 G A -0.7461
19 A A -1.1581
20 V A 0.0000
21 S A -1.2569
22 E A -2.3982
23 A A -0.9429
24 C A -0.6954
25 V A 0.0000
26 R A -1.3866
27 A A -0.4990
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 -0.5978
34 P A -0.2473
35 Y A -0.1838
36 V A 0.0000
37 R A -0.6389
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 0.8860
50 L A 1.1069
51 L A 0.0000
52 D A -1.3402
53 R A -2.1394
54 P A -1.8358
55 R A -1.8791
56 W A 0.0000
57 E A -1.9556
58 R A -2.7089
59 L A 0.0000
60 A A 0.0000
61 A A -1.6440
62 A A -1.7913
63 V A 0.0000
64 L A -1.4951
65 D A -2.5150
66 C A 0.0000
67 R A -1.8403
68 D A -2.5584
69 G A -1.4803
70 L A -1.0226
71 P A -0.8987
72 V A 0.0000
73 H A -0.4489
74 L A 0.0000
75 G A 0.0000
76 V A 0.0000
77 Q A 0.0000
78 A A -0.7739
79 A A -0.9525
80 D A -2.0171
81 T A -1.7261
82 A A -1.2184
83 E A -1.5633
84 V A 0.0000
85 I A -1.4565
86 R A -2.1930
87 R A 0.0000
88 A A 0.0000
89 R A -2.2249
90 W A -1.5656
91 A A 0.0000
92 V A -1.4390
93 R A -2.2272
94 H A -1.9663
95 G A -1.1894
96 A A -1.0770
97 D A -1.1266
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 -1.7136
105 H A -1.4909
106 G A -1.7509
107 A A 0.0000
108 G A -1.6921
109 A A -1.8834
110 R A -2.8547
111 Q A -2.6245
112 R A -3.0554
113 A A -2.2120
114 V A 0.0000
115 H A -2.3157
116 E A -2.8495
117 H A 0.0000
118 F A 0.0000
119 A A -1.7344
120 R A -2.2417
121 V A 0.0000
122 C A -1.3028
123 A A -1.0894
124 A A -1.1621
125 V A 0.0000
126 D A -2.0335
127 T A -1.3192
128 P A -1.2867
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 -0.0711
136 V A 1.3472
137 V A 0.8648
138 S A 0.0000
139 G A -0.7736
140 T A 0.0000
141 R A -2.1854
142 M A 0.0000
143 T A -0.7196
144 P A -0.5407
145 A A -0.0295
146 T A 0.0000
147 L A 0.0000
148 T A -0.6151
149 A A -0.6462
150 V A 0.0000
151 C A 0.0000
152 R A -2.5153
153 L A -1.7148
154 D A -2.5287
155 G A -1.8352
156 V A 0.0000
157 R A -2.0471
158 A A 0.0000
159 V A 0.0000
160 K A 0.0000
161 E A 0.0000
162 S A -0.4628
163 G A -1.2963
164 R A -2.4269
165 E A -2.5179
166 P A -1.7386
167 S A -1.4115
168 V A -1.2941
169 T A 0.0000
170 N A -1.5132
171 D A -1.8937
172 L A 0.0000
173 I A -0.7228
174 A A -0.8170
175 A A -0.9067
176 V A 0.0000
177 P A -0.9660
178 D A -2.2265
179 V A -1.3967
180 A A -0.8774
181 V A 0.0000
182 H A 0.0000
183 Q A 0.0000
184 G A 0.0000
185 W A -0.0858
186 E A 0.0000
187 D A -0.9162
188 L A -0.7124
189 F A 0.0000
190 H A -0.9767
191 A A -0.7382
192 T A 0.0000
193 P A -0.6833
194 G A -0.7553
195 A A 0.0000
196 A A -0.6409
197 G A 0.0000
198 L A 0.0000
199 I A 0.0000
200 G A 0.0000
201 P A 0.0459
202 L A 0.0000
203 V A 0.0000
204 L A 0.0000
205 I A 0.0000
206 D A -0.3194
207 P A 0.0000
208 A A -0.2524
209 L A -0.0805
210 C A 0.0000
211 A A -0.4543
212 E A -1.0789
213 L A 0.0000
214 V A 0.0000
215 A A -0.7155
216 G A -0.6745
217 V A -0.0824
218 G A -0.6393
219 G A -0.5293
220 V A 0.0000
221 Q A -0.7241
222 G A -0.6971
223 V A 0.1250
224 V A 0.0000
225 T A -1.5791
226 D A -2.9403
227 R A -2.4386
228 C A 0.0000
229 R A -3.5492
230 E A -3.2650
231 L A -2.0581
232 G A 0.0000
233 L A 0.0000
234 F A -1.2430
235 R A -2.2747
236 P A -1.2838
237 D A -1.6642
238 Y A -1.0670
239 V A -0.5466
240 A A -0.6645
241 R A -1.3582
242 T A 0.0000
243 K A 0.0000
244 R A -2.2962
245 E A 0.0000
246 L A 0.0000
247 C A -1.5455
248 R A -2.3815
249 L A 0.0000
250 G A 0.0000
251 V A 0.0000
252 L A 0.0000
253 A A -0.5702
254 H A -0.8660
255 A A -0.8262
256 V A 0.1695
257 T A 0.6528
258 L A 1.5051
1 M B -0.3537
2 R B -2.2582
3 E B -2.4585
4 P B -1.5004
5 G B 0.0000
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 -0.9184
16 P B -1.0959
17 D B -1.8561
18 G B -0.7469
19 A B -1.1946
20 V B 0.0000
21 S B -1.2401
22 E B -2.3661
23 A B -0.8973
24 C B -0.6584
25 V B 0.0000
26 R B -1.2959
27 A B -0.4257
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 -0.5974
34 P B -0.3184
35 Y B -0.3007
36 V B 0.0000
37 R B -1.1779
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 0.9571
50 L B 1.2105
51 L B 0.0000
52 D B -1.1725
53 R B -2.0601
54 P B -1.8335
55 R B -1.9828
56 W B 0.0000
57 E B -1.9759
58 R B -2.7708
59 L B 0.0000
60 A B 0.0000
61 A B -1.6828
62 A B -1.7766
63 V B 0.0000
64 L B -1.4061
65 D B -2.3886
66 C B 0.0000
67 R B -1.6948
68 D B -2.0022
69 G B -1.1734
70 L B -0.9408
71 P B -0.9257
72 V B 0.0000
73 H B -0.4441
74 L B 0.0000
75 G B 0.0000
76 V B 0.0000
77 Q B 0.0000
78 A B -0.7483
79 A B -0.9477
80 D B -2.0292
81 T B -1.7743
82 A B -1.2589
83 E B -1.6224
84 V B 0.0000
85 I B -1.6111
86 R B -2.3245
87 R B 0.0000
88 A B 0.0000
89 R B -2.5686
90 W B -1.7783
91 A B 0.0000
92 V B -1.8259
93 R B -2.4451
94 H B -2.1334
95 G B -1.3106
96 A B -1.2028
97 D B -1.1738
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 -1.7512
105 H B -1.5056
106 G B -1.7795
107 A B 0.0000
108 G B -1.7570
109 A B -1.9457
110 R B -2.9636
111 Q B -2.6884
112 R B -3.1238
113 A B -2.2980
114 V B 0.0000
115 H B -2.3783
116 E B -3.0147
117 H B 0.0000
118 F B 0.0000
119 A B -1.7904
120 R B -2.3000
121 V B 0.0000
122 C B -1.3333
123 A B -1.0991
124 A B -1.2256
125 V B 0.0000
126 D B -2.1153
127 T B -1.4086
128 P B -1.3114
129 V B 0.0000
130 C B 0.0000
131 V B 0.0000
132 Y B 0.0000
133 H B -0.2404
134 E B 0.0000
135 S B -0.1798
136 V B 1.2990
137 V B 0.8448
138 S B 0.0000
139 G B -0.8077
140 T B 0.0000
141 R B -2.2381
142 M B 0.0000
143 T B -0.6728
144 P B -0.4478
145 A B 0.0175
146 T B 0.0000
147 L B 0.0000
148 T B -0.5900
149 A B -0.6244
150 V B 0.0000
151 C B 0.0000
152 R B -2.5141
153 L B -1.7075
154 D B -2.5263
155 G B -1.8306
156 V B 0.0000
157 R B -2.0394
158 A B 0.0000
159 V B 0.0000
160 K B 0.0000
161 E B 0.0000
162 S B -0.5026
163 G B -1.3427
164 R B -2.3988
165 E B -2.4918
166 P B -1.7242
167 S B -1.4042
168 V B -1.2662
169 T B 0.0000
170 N B -1.5120
171 D B -1.8820
172 L B 0.0000
173 I B -0.7288
174 A B -0.8157
175 A B -0.9034
176 V B 0.0000
177 P B -0.9708
178 D B -2.2286
179 V B -1.4020
180 A B -0.8920
181 V B 0.0000
182 H B 0.0000
183 Q B 0.0000
184 G B 0.0000
185 W B -0.0877
186 E B 0.0000
187 D B -0.8814
188 L B -0.6919
189 F B 0.0000
190 H B -0.9606
191 A B -0.7294
192 T B 0.0000
193 P B -0.6851
194 G B -0.7700
195 A B 0.0000
196 A B -0.6592
197 G B 0.0000
198 L B 0.0000
199 I B 0.0000
200 G B 0.0000
201 P B 0.0456
202 L B 0.0000
203 V B 0.0000
204 L B 0.0000
205 I B 0.0000
206 D B -0.2659
207 P B 0.0000
208 A B -0.2220
209 L B 0.0037
210 C B 0.0000
211 A B -0.4141
212 E B -1.0028
213 L B 0.0000
214 V B 0.0000
215 A B -0.6898
216 G B -0.6568
217 V B -0.0649
218 G B -0.6300
219 G B -0.4660
220 V B 0.0000
221 Q B -0.6211
222 G B -0.5568
223 V B 0.4002
224 V B 0.0000
225 T B -1.4755
226 D B -2.8124
227 R B -2.2708
228 C B 0.0000
229 R B -3.5014
230 E B -3.2346
231 L B -2.0419
232 G B 0.0000
233 L B 0.0000
234 F B -1.2447
235 R B -2.2370
236 P B -1.2161
237 D B -1.5090
238 Y B -1.0009
239 V B -0.4891
240 A B -0.6088
241 R B -1.3513
242 T B 0.0000
243 K B 0.0000
244 R B -2.2492
245 E B 0.0000
246 L B 0.0000
247 C B -1.4633
248 R B -2.1848
249 L B 0.0000
250 G B -1.0933
251 V B 0.0000
252 L B 0.0000
253 A B -0.5474
254 H B -0.8287
255 A B -0.7938
256 V B 0.2154
257 T B 0.7339
258 L B 1.6648
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Laboratory of Theory of Biopolymers 2018