Project name: query_structure

Status: done

Started: 2026-03-17 00:11:33
Settings
Chain sequence(s) A: WELKKDVYVVELDWYPDAPGEMVVLTCDTPEEDGITWTLDQSSEVLGSGKTLTIQVKEFGDAGQYTCHKGGEVLSHSLLLLHKKEDGIWSTDILKDQKEPKNKTFLRCEAKNYSGRFTCWWLTTISTDLTFSVKSSRGSSDPQGVTCGAATLSAERRGDNKEYEYSVECQEDSACPAAEESLPIEVMVDAVHKLKYENYTSSFFIRDIIKPDPPKNLQLKPLKNSRQVEVSWEYPDTWSTPHSYFSLTFCVQVQKKDRVFTDKTSATVICRKSISVRAQDRYYSSSWSEWASVPC
B: SSPAWTQCQQLSQKLCTLAWSAHPLVGHMDLRPHIQCGDGCDPQGLRDNSQFCLQRIHQGLIFYEKLLGSDIFTGEPSLLPDSPVGQLHASLLGLSQLLQPEGLSPSQPWQRLLLRFKILRSLQAFVAVAARVFAHGAATL
D: DVPRDLEVVAATPTSLLISWEHDYPYRRYYRITYGETGGNSPVQEFTVPKDVDTATISGLKPGVDYTITVYAVTSSYKYDMQYSPISINYR
input PDB
Selected Chain(s) A,B,D
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                                          (00:08:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:20)
Show buried residues

Minimal score value
-4.0374
Maximal score value
1.8194
Average score
-0.762
Total score value
-401.5955

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
2 W A -0.1269
3 E A -2.2583
4 L A -1.7352
5 K A -3.1662
6 K A -3.5043
7 D A -3.2895
8 V A -1.9538
9 Y A -0.8993
10 V A 0.0000
11 V A -0.4477
12 E A -1.2849
13 L A 0.0000
14 D A -2.5970
15 W A -1.3193
16 Y A -0.4212
17 P A -0.6507
18 D A -1.7804
19 A A -1.5628
20 P A -1.4227
21 G A 0.0000
22 E A -2.0467
23 M A -0.1026
24 V A 0.8285
25 V A 1.7570
26 L A 0.0000
27 T A -0.5017
28 C A 0.0000
29 D A -2.4113
30 T A -2.3099
31 P A -2.3841
32 E A -4.0104
33 E A -4.0374
34 D A -3.8710
35 G A -2.5257
36 I A 0.0000
37 T A -0.2235
38 W A 0.0000
39 T A -0.4212
40 L A -1.1357
41 D A -2.5204
42 Q A -2.2396
43 S A -1.3269
44 S A -0.9922
45 E A -1.1092
46 V A 1.2134
47 L A 1.2072
48 G A 0.4381
49 S A -0.6810
50 G A -1.9996
51 K A -2.7918
52 T A -0.5813
53 L A 0.0000
54 T A 0.8421
55 I A 0.1177
56 Q A -1.2842
57 V A 0.0000
58 K A -2.6799
59 E A -2.4306
60 F A -1.2062
61 G A -1.3227
62 D A -1.6078
63 A A 0.0000
64 G A 0.0000
65 Q A -1.8142
66 Y A 0.0000
67 T A -0.6035
68 C A 0.0000
69 H A -1.0019
70 K A -2.1919
71 G A -1.7741
72 G A -1.5122
73 E A -1.6748
74 V A 0.2427
75 L A -0.3940
76 S A -1.0215
77 H A -1.5861
78 S A -1.5715
79 L A -1.0808
80 L A 0.0000
81 L A 0.0000
82 L A 0.0000
83 H A 0.0000
84 K A 0.0000
85 K A -1.0823
86 E A -1.2408
87 D A -1.8480
88 G A -0.9286
89 I A 0.8782
90 W A 0.0192
91 S A 0.0000
92 T A -1.0835
93 D A -1.8955
94 I A 0.0000
95 L A 0.0000
96 K A -1.3803
97 D A -1.6895
98 Q A -1.4037
99 K A -2.0844
100 E A -1.6408
101 P A -1.1999
102 K A -1.6400
103 N A -2.0626
104 K A -2.4615
105 T A 0.0000
106 F A -0.7700
107 L A 0.0000
108 R A 0.0000
109 C A 0.0000
110 E A -0.7461
111 A A 0.0000
112 K A -1.3793
113 N A -0.9707
114 Y A 0.0000
115 S A -0.8977
116 G A 0.0000
117 R A -2.7136
118 F A 0.0000
119 T A -1.2627
120 C A 0.0000
121 W A -0.0187
122 W A 0.0000
123 L A -0.3741
124 T A 0.0000
125 T A -1.1579
126 I A -0.6099
127 S A -0.8746
128 T A -1.1460
129 D A -2.2229
130 L A -1.0034
131 T A -0.4998
132 F A 0.1609
133 S A -0.2745
134 V A -0.5635
135 K A -1.2363
136 S A 0.0000
137 S A -1.3433
138 R A -1.0836
139 G A -0.8202
140 S A -1.0446
141 S A -1.2829
142 D A -2.3916
143 P A -1.8018
144 Q A -2.0502
145 G A -1.7826
146 V A 0.0000
147 T A -1.3882
148 C A -1.2449
149 G A -1.0904
150 A A -0.5238
151 A A -0.1679
152 T A -0.0283
153 L A 0.1032
154 S A -0.3312
155 A A -1.4309
156 E A -3.2292
157 R A -3.7559
159 R A -3.1113
160 G A -3.1462
161 D A -3.6727
162 N A -3.8141
163 K A -3.8835
164 E A -2.9769
165 Y A 0.0000
166 E A -1.0949
167 Y A 0.0247
168 S A -0.2639
169 V A 0.0000
170 E A -2.3403
171 C A 0.0000
172 Q A -2.1190
173 E A 0.0000
174 D A -2.4516
175 S A -1.2910
176 A A -0.7842
177 C A -0.2545
178 P A -0.1070
179 A A 0.0000
180 A A -0.4295
181 E A 0.0000
182 E A -0.2194
183 S A 0.0966
184 L A 0.8413
185 P A 0.3161
186 I A 0.0000
187 E A -0.5679
188 V A 0.0000
189 M A -0.2554
190 V A 0.0000
191 D A 0.0000
192 A A 0.0000
193 V A -0.6281
194 H A -1.4594
195 K A -2.1075
196 L A -0.8457
197 K A -0.6595
198 Y A 0.0000
199 E A 0.0000
200 N A -0.7376
201 Y A 0.0000
202 T A -0.2757
203 S A -0.1408
204 S A -0.1319
205 F A 0.0000
206 F A 0.1898
207 I A 0.0000
208 R A -0.2844
209 D A -0.1891
210 I A -0.1393
211 I A 0.0000
212 K A -1.0907
213 P A 0.0000
214 D A -1.6421
215 P A -1.6838
216 P A 0.0000
217 K A -2.2046
218 N A -2.2242
219 L A 0.0000
220 Q A -2.0709
221 L A -1.1022
222 K A -2.0876
223 P A -1.8421
224 L A -2.0428
225 K A -2.8251
226 N A -2.5572
227 S A -2.1943
228 R A -2.3037
229 Q A -1.2055
230 V A -1.0845
231 E A -1.3874
232 V A 0.0000
233 S A -1.6426
234 W A 0.0000
235 E A -2.6845
236 Y A -1.5504
237 P A 0.0000
238 D A -2.2382
239 T A -1.1911
240 W A 0.0000
241 S A -0.5775
242 T A -0.5056
243 P A -0.3577
244 H A -0.4299
245 S A -0.2565
246 Y A 0.0000
247 F A 0.0000
248 S A 0.0000
249 L A 0.0000
250 T A -0.5802
251 F A 0.0000
252 C A 0.0000
253 V A 0.0000
254 Q A 0.0000
255 V A 0.0000
256 Q A -2.1010
263 K A -3.1945
264 K A -3.5392
265 D A -2.7390
266 R A -0.9408
267 V A 1.3260
268 F A 1.8193
269 T A 0.0385
270 D A -1.5373
271 K A -2.1425
272 T A -1.5161
273 S A -1.2855
274 A A -0.2962
275 T A -0.0431
276 V A 0.0000
277 I A 0.8819
278 C A -0.5620
279 R A -2.1486
280 K A -2.2785
283 S A -0.8437
284 I A 0.0000
285 S A 0.0000
286 V A 0.0000
287 R A -0.5994
288 A A 0.0000
289 Q A -0.7232
290 D A 0.0000
291 R A -0.6122
292 Y A 0.0000
293 Y A 0.0000
294 S A 0.0000
295 S A 0.0000
296 S A 0.0000
297 W A 0.0000
298 S A 0.0000
299 E A -2.0473
300 W A -1.0198
301 A A -0.7570
302 S A -0.5104
303 V A -0.2176
304 P A -0.6214
305 C A -0.4193
7 S B -0.4481
8 S B -0.1163
9 P B -0.5412
10 A B -0.3821
11 W B -0.2226
12 T B -0.9490
13 Q B -1.5806
14 C B 0.0000
15 Q B -1.3511
16 Q B -2.0104
17 L B -1.2273
18 S B 0.0000
19 Q B -1.4014
20 K B -1.7510
21 L B 0.0000
22 C B 0.0000
23 T B -0.5922
24 L B -0.4993
25 A B 0.0000
26 W B 0.0000
27 S B -0.3445
28 A B -0.5010
29 H B -0.2204
30 P B 0.0756
31 L B 0.0000
32 V B 1.3370
33 G B 0.1937
34 H B 0.3113
35 M B 0.0451
36 D B -1.2157
37 L B -0.5627
38 R B -1.7839
50 P B -0.5868
51 H B -0.7646
52 I B 0.0000
53 Q B -1.2286
54 C B -0.1690
55 G B -0.3721
56 D B 0.0000
57 G B -1.0799
58 C B 0.0000
59 D B -1.1484
60 P B -1.6060
61 Q B -2.6170
62 G B -2.1151
63 L B 0.0000
64 R B -3.3698
65 D B -3.7724
66 N B -2.8424
67 S B -1.7274
68 Q B -1.3474
69 F B 0.3048
70 C B 0.0000
71 L B 0.0000
72 Q B -1.5076
73 R B -1.2304
74 I B 0.0000
75 H B -0.9235
76 Q B -0.8639
77 G B 0.0000
78 L B 0.0000
79 I B 0.1509
80 F B 0.1931
81 Y B 0.0000
82 E B -0.7233
83 K B -1.6859
84 L B -0.9537
85 L B 0.0000
86 G B -1.6065
87 S B -1.6707
88 D B -2.5304
89 I B 0.0000
90 F B 0.0000
91 T B -1.3373
92 G B -1.7335
93 E B -2.3572
94 P B -1.1169
95 S B -0.5706
96 L B 0.3152
97 L B 0.6299
98 P B -0.6036
99 D B -1.5901
100 S B -0.7881
101 P B -0.8709
102 V B 0.0000
103 G B -1.2932
104 Q B -1.4682
105 L B 0.0000
106 H B -0.9996
107 A B -0.4754
108 S B 0.0000
109 L B 0.0000
110 L B -0.1434
111 G B -0.1880
112 L B 0.0000
113 S B 0.0000
114 Q B -1.6345
115 L B -0.9169
116 L B 0.0000
117 Q B -2.3559
118 P B -2.1633
119 E B -2.6436
120 G B -1.6015
131 L B 1.4492
132 S B -0.0183
133 P B -0.6344
134 S B -1.1779
135 Q B -1.5856
136 P B -1.0481
137 W B -0.0425
138 Q B -0.5960
139 R B -1.0503
140 L B 0.0984
141 L B 0.1091
142 L B 0.0890
143 R B 0.0000
144 F B 0.0000
145 K B -0.9264
146 I B 0.0000
147 L B 0.0000
148 R B 0.0000
149 S B -0.4451
150 L B 0.0000
151 Q B 0.0000
152 A B 0.0000
153 F B 0.0000
154 V B 0.0000
155 A B 0.0000
156 V B 0.0000
157 A B 0.0000
158 A B 0.0000
159 R B 0.0000
160 V B 0.0000
161 F B 0.0000
162 A B 0.0000
163 H B 0.0000
164 G B 0.0000
165 A B 0.1853
166 A B 0.4333
167 T B 0.4751
168 L B 1.2445
3 D D -1.1734
4 V D 0.7072
5 P D -0.3728
6 R D -1.0982
7 D D -1.3092
8 L D 0.0000
9 E D -0.4265
10 V D 0.7197
11 V D 1.8194
12 A D 1.0169
13 A D 0.2679
14 T D -0.3873
15 P D -1.0843
16 T D -1.0049
17 S D -0.5307
18 L D 0.0000
19 L D 0.9162
20 I D 0.0000
21 S D -0.0240
22 W D 0.0000
23 E D -1.3690
24 H D -1.2509
25 D D -0.6087
26 Y D -0.3795
27 P D -0.7426
28 Y D 0.0000
29 R D 0.0000
30 R D -0.5379
31 Y D -0.6297
32 Y D 0.0000
33 R D -0.3658
34 I D 0.0000
35 T D 0.0000
36 Y D -0.3863
37 G D 0.0000
38 E D -1.8655
39 T D -1.6395
40 G D -2.2799
41 G D -1.9831
42 N D -2.2436
43 S D -1.0651
44 P D -0.6947
45 V D -0.3243
46 Q D -0.8247
47 E D -1.2105
48 F D -0.2007
49 T D -0.1423
50 V D -0.2522
51 P D -0.9953
52 K D -1.7806
53 D D -2.1220
54 V D -0.7266
55 D D -0.8210
56 T D -0.0327
57 A D 0.3762
58 T D 0.2307
59 I D 0.0000
60 S D -0.5971
61 G D -0.9579
62 L D 0.0000
63 K D -2.5042
64 P D -1.8786
65 G D -1.6086
66 V D -1.8643
67 D D -2.4099
68 Y D 0.0000
69 T D -0.8436
70 I D 0.0000
71 T D -0.1501
72 V D 0.0000
73 Y D 0.0000
74 A D -0.1935
75 V D -0.1822
76 T D 0.0000
77 S D 0.0000
78 S D -0.4417
79 Y D -0.4844
80 K D -0.7643
81 Y D -0.2856
82 D D 0.0000
83 M D 0.0000
84 Q D -0.5245
85 Y D 0.0000
86 S D -0.2740
87 P D -0.2131
88 I D 0.3304
89 S D -0.3250
90 I D 0.0000
91 N D -1.6352
92 Y D -1.5695
93 R D -2.6531
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Laboratory of Theory of Biopolymers 2018