Project name: b22ea8f712a89a5

Status: done

Started: 2026-05-13 01:15:38
Settings
Chain sequence(s) A: MNPIGMHYGFWSHNWDEIAYIPLMEKLAKLGFDICEVASAEWGYYDDARLRELKACADHHNGLGITYSIGLEAKYDLSSDDPAVRENGIRHVTRILESMPKVGAAILNGVSYAGWQALPDHGITLDEKRRKEELALESMSRLMKVAEDCGVLYCCEVVNRFEQYLLNTAKEGVEFVKRLGSPNARVLLDTFHMNIEEDSMVDAILEAGPWLGHFHVSENNRRPAGSTNRLPWKDIAAALKQVNYQGAIVMEPFVLMGGTIPYDIKVWRDLSGGAGEAGLDEMAGRACRFLKELTA
B: MNPIGMHYGFWSHNWDEIAYIPLMEKLAKLGFDICEVASAEWGYYDDARLRELKACADHHNGLGITYSIGLEAKYDLSSDDPAVRENGIRHVTRILESMPKVGAAILNGVSYAGWQALPDHGITLDEKRRKEELALESMSRLMKVAEDCGVLYCCEVVNRFEQYLLNTAKEGVEFVKRLGSPNARVLLDTFHMNIEEDSMVDAILEAGPWLGHFHVSENNRRPAGSTNRLPWKDIAAALKQVNYQGAIVMEPFVLMGGTIPYDIKVWRDLSGGAGEAGLDEMAGRACRFLKELTA
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                                          (00:08:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:53)
Show buried residues

Minimal score value
-4.5076
Maximal score value
0.5014
Average score
-0.8458
Total score value
-497.356

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 0.4767
2 N A 0.0000
3 P A -0.2559
4 I A 0.0000
5 G A 0.0000
6 M A 0.0000
7 H A 0.0000
8 Y A 0.0000
9 G A 0.0000
10 F A 0.0000
11 W A -0.4582
12 S A 0.0000
13 H A -1.1676
14 N A -1.6248
15 W A -1.5580
16 D A -2.8167
17 E A -2.6689
18 I A -1.1216
19 A A -0.3854
20 Y A 0.0000
21 I A -0.4017
22 P A -0.6700
23 L A 0.0000
24 M A 0.0000
25 E A -2.5115
26 K A -2.0191
27 L A 0.0000
28 A A -2.0062
29 K A -2.4306
30 L A 0.0000
31 G A -1.6579
32 F A 0.0000
33 D A -0.7458
34 I A 0.0000
35 C A 0.0000
36 E A 0.0000
37 V A 0.0000
38 A A 0.0000
39 S A 0.0000
40 A A -0.7713
41 E A -0.7825
42 W A 0.0000
43 G A 0.0000
44 Y A -0.5490
45 Y A -1.7119
46 D A -3.1069
47 D A -3.8374
48 A A -3.3829
49 R A -4.0458
50 L A 0.0000
51 R A -4.4309
52 E A -3.8797
53 L A 0.0000
54 K A -3.0623
55 A A -2.5530
56 C A 0.0000
57 A A 0.0000
58 D A -2.9509
59 H A -2.3989
60 N A -2.3227
61 G A -1.8446
62 L A 0.0000
63 G A -0.9764
64 I A 0.0000
65 T A 0.0000
66 Y A 0.0000
67 S A -0.0401
68 I A 0.0000
69 G A -0.6676
70 L A 0.0000
71 E A -2.3619
72 A A -1.5731
73 K A -2.4246
74 Y A -1.9124
75 D A 0.0000
76 L A 0.0000
77 S A 0.0000
78 S A -1.5015
79 D A -2.4031
80 D A -2.1171
81 P A -1.5217
82 A A -1.2761
83 V A -1.5036
84 R A -1.9332
85 E A -1.8403
86 N A -2.3165
87 G A 0.0000
88 I A 0.0000
89 R A -2.8054
90 H A 0.0000
91 V A 0.0000
92 T A -2.4019
93 R A -2.5379
94 I A 0.0000
95 L A 0.0000
96 E A -2.7338
97 S A 0.0000
98 M A 0.0000
99 P A -1.6945
100 K A -2.5723
101 V A 0.0000
102 G A -1.3101
103 A A 0.0000
104 A A -0.0658
105 I A 0.1486
106 L A 0.0000
107 N A 0.0000
108 G A 0.0000
109 V A 0.0000
110 S A 0.0000
111 Y A 0.0000
112 A A 0.0000
113 G A 0.0000
114 W A -0.4520
115 Q A -0.4272
116 A A -0.5533
117 L A -0.1707
118 P A -1.1134
119 D A -2.1418
120 H A -1.8458
121 G A -0.9362
122 I A 0.0000
123 T A -0.7926
124 L A -1.0061
125 D A -2.9266
126 E A -2.6265
127 K A 0.0000
128 R A -3.7028
129 R A -3.7426
130 K A -2.6445
131 E A -2.5211
132 E A -2.5555
133 L A -1.9496
134 A A 0.0000
135 L A -1.7239
136 E A -2.3160
137 S A 0.0000
138 M A 0.0000
139 S A -2.1591
140 R A -2.5705
141 L A 0.0000
142 M A 0.0000
143 K A -3.0224
144 V A -2.5371
145 A A 0.0000
146 E A -2.5875
147 D A -3.0481
148 C A -2.2022
149 G A -1.5042
150 V A 0.0000
151 L A -0.0470
152 Y A 0.0000
153 C A 0.0000
154 C A 0.0000
155 E A 0.0000
156 V A 0.0000
157 V A 0.0000
158 N A 0.0000
159 R A 0.0000
160 F A 0.0000
161 E A 0.0000
162 Q A 0.0000
163 Y A 0.0000
164 L A 0.0000
165 L A 0.0000
166 N A 0.0000
167 T A -0.8219
168 A A 0.0000
169 K A -2.2094
170 E A -1.3189
171 G A 0.0000
172 V A -1.7936
173 E A -2.4527
174 F A 0.0000
175 V A 0.0000
176 K A -2.4885
177 R A -2.6344
178 L A -1.7621
179 G A -1.3852
180 S A 0.0000
181 P A -0.7084
182 N A -0.9787
183 A A 0.0000
184 R A -0.3412
185 V A 0.0000
186 L A 0.0000
187 L A 0.0000
188 D A 0.0000
189 T A 0.0000
190 F A 0.0000
191 H A 0.0000
192 M A 0.0000
193 N A 0.0000
194 I A 0.0000
195 E A 0.0000
196 E A 0.0000
197 D A -1.3382
198 S A -1.0656
199 M A 0.0000
200 V A -1.1161
201 D A -1.8981
202 A A 0.0000
203 I A 0.0000
204 L A -0.7782
205 E A -1.8853
206 A A 0.0000
207 G A 0.0000
208 P A -0.5193
209 W A -0.1831
210 L A 0.0000
211 G A 0.0000
212 H A 0.0000
213 F A 0.0000
214 H A 0.0000
215 V A 0.0000
216 S A 0.0000
217 E A 0.0000
218 N A 0.0000
219 N A 0.0000
220 R A 0.0000
221 R A -0.6296
222 P A 0.0000
223 A A 0.0000
224 G A 0.0000
225 S A -0.9164
226 T A -1.0721
227 N A -1.6283
228 R A -1.2028
229 L A 0.0000
230 P A -1.4944
231 W A 0.0000
232 K A -2.5558
233 D A -2.6586
234 I A 0.0000
235 A A -1.5408
236 A A -1.8074
237 A A 0.0000
238 L A 0.0000
239 K A -2.4416
240 Q A -1.9163
241 V A -1.5341
242 N A -2.3644
243 Y A 0.0000
244 Q A -1.5937
245 G A -0.7012
246 A A 0.0000
247 I A 0.0000
248 V A 0.0000
249 M A 0.0000
250 E A 0.0000
251 P A 0.0000
252 F A 0.0000
253 V A 0.0000
254 L A -0.3120
255 M A -0.0233
256 G A -0.5095
257 G A -0.5928
258 T A -0.7446
259 I A 0.0000
260 P A 0.0000
261 Y A -0.6029
262 D A -0.4595
263 I A 0.0000
264 K A 0.0000
265 V A 0.0000
266 W A 0.0000
267 R A -0.7624
268 D A -0.7520
269 L A 0.0000
270 S A 0.0000
271 G A -0.8076
272 G A -0.8320
273 A A -0.9750
274 G A -1.4226
275 E A -2.2305
276 A A -1.4674
277 G A -1.4937
278 L A 0.0000
279 D A -2.0843
280 E A -2.6184
281 M A -1.6476
282 A A 0.0000
283 G A 0.0000
284 R A -2.9296
285 A A 0.0000
286 C A 0.0000
287 R A -2.8495
288 F A -1.8517
289 L A 0.0000
290 K A -1.8308
291 E A -2.1849
292 L A -1.4514
293 T A 0.0000
294 A A -0.3829
1 M B 0.5014
2 N B 0.0000
3 P B -0.2494
4 I B 0.0000
5 G B 0.0000
6 M B 0.0000
7 H B 0.0000
8 Y B 0.0000
9 G B 0.0000
10 F B 0.0000
11 W B -0.4764
12 S B 0.0000
13 H B -1.1491
14 N B -1.5902
15 W B -1.5402
16 D B -2.8051
17 E B -2.6589
18 I B -1.1162
19 A B -0.3827
20 Y B 0.0000
21 I B -0.3602
22 P B -0.6253
23 L B 0.0000
24 M B 0.0000
25 E B -2.4628
26 K B -1.8457
27 L B 0.0000
28 A B -1.9408
29 K B -2.3601
30 L B 0.0000
31 G B -1.5214
32 F B 0.0000
33 D B -0.7234
34 I B 0.0000
35 C B 0.0000
36 E B 0.0000
37 V B 0.0000
38 A B 0.0000
39 S B 0.0000
40 A B -0.7792
41 E B -0.8303
42 W B 0.0000
43 G B 0.0000
44 Y B -0.6527
45 Y B -1.8174
46 D B -3.2268
47 D B -4.0292
48 A B -3.4811
49 R B -4.1699
50 L B 0.0000
51 R B -4.5076
52 E B -3.9027
53 L B 0.0000
54 K B -3.0801
55 A B -2.5261
56 C B -2.1223
57 A B 0.0000
58 D B -2.9273
59 H B -2.3793
60 N B -2.2872
61 G B -1.8303
62 L B 0.0000
63 G B -0.9743
64 I B 0.0000
65 T B 0.0000
66 Y B 0.0000
67 S B -0.0420
68 I B 0.0000
69 G B -0.6686
70 L B 0.0000
71 E B -2.3688
72 A B -1.5863
73 K B -2.3424
74 Y B -1.8014
75 D B 0.0000
76 L B 0.0000
77 S B 0.0000
78 S B -1.5621
79 D B -2.3808
80 D B -2.1786
81 P B -1.5681
82 A B -1.2737
83 V B -1.4356
84 R B -2.0277
85 E B -2.1137
86 N B -1.8280
87 G B 0.0000
88 I B 0.0000
89 R B -2.6603
90 H B 0.0000
91 V B 0.0000
92 T B -2.1226
93 R B -2.2511
94 I B 0.0000
95 L B 0.0000
96 E B -2.4199
97 S B 0.0000
98 M B 0.0000
99 P B -1.7025
100 K B -2.6882
101 V B 0.0000
102 G B -1.3536
103 A B 0.0000
104 A B -0.0703
105 I B 0.1393
106 L B 0.0000
107 N B 0.0000
108 G B 0.0000
109 V B 0.0000
110 S B 0.0000
111 Y B 0.0000
112 A B 0.0000
113 G B 0.0000
114 W B -0.4518
115 Q B -0.4274
116 A B -0.5527
117 L B -0.1689
118 P B -1.0967
119 D B -2.1412
120 H B -1.8463
121 G B -0.9039
122 I B 0.0000
123 T B -0.6899
124 L B -0.8168
125 D B -2.7491
126 E B -2.4218
127 K B 0.0000
128 R B -3.5394
129 R B -3.5790
130 K B -2.4717
131 E B -2.3494
132 E B -2.2977
133 L B -1.7972
134 A B 0.0000
135 L B -1.5373
136 E B -2.2162
137 S B 0.0000
138 M B 0.0000
139 S B -1.9940
140 R B -2.5295
141 L B 0.0000
142 M B 0.0000
143 K B -2.9511
144 V B -2.3345
145 A B 0.0000
146 E B -2.5584
147 D B -2.9711
148 C B -2.1210
149 G B -1.4672
150 V B 0.0000
151 L B -0.0746
152 Y B 0.0000
153 C B 0.0000
154 C B 0.0000
155 E B 0.0000
156 V B 0.0000
157 V B 0.0000
158 N B 0.0000
159 R B 0.0000
160 F B 0.0000
161 E B 0.0000
162 Q B 0.0000
163 Y B 0.0000
164 L B 0.0000
165 L B 0.0000
166 N B 0.0000
167 T B 0.0000
168 A B 0.0000
169 K B -2.4516
170 E B 0.0000
171 G B 0.0000
172 V B 0.0000
173 E B -2.5234
174 F B 0.0000
175 V B 0.0000
176 K B -2.5730
177 R B -2.3366
178 L B -1.6339
179 G B -1.3091
180 S B 0.0000
181 P B -0.7567
182 N B -1.0176
183 A B 0.0000
184 R B -0.4304
185 V B 0.0000
186 L B 0.0000
187 L B 0.0000
188 D B 0.0000
189 T B 0.0000
190 F B 0.0000
191 H B 0.0000
192 M B 0.0000
193 N B 0.0000
194 I B 0.0000
195 E B 0.0000
196 E B 0.0000
197 D B -1.3228
198 S B -1.0541
199 M B 0.0000
200 V B -1.1330
201 D B -1.9513
202 A B 0.0000
203 I B 0.0000
204 L B -0.8756
205 E B -2.2016
206 A B 0.0000
207 G B 0.0000
208 P B -0.5893
209 W B -0.3297
210 L B 0.0000
211 G B 0.0000
212 H B 0.0000
213 F B 0.0000
214 H B 0.0000
215 V B 0.0000
216 S B 0.0000
217 E B 0.0000
218 N B 0.0000
219 N B 0.0000
220 R B 0.0000
221 R B -0.6181
222 P B 0.0000
223 A B 0.0000
224 G B 0.0000
225 S B -0.9535
226 T B -1.0919
227 N B -1.6408
228 R B -1.2122
229 L B 0.0000
230 P B -1.4933
231 W B 0.0000
232 K B -2.5594
233 D B -2.6355
234 I B 0.0000
235 A B -1.4915
236 A B -1.7336
237 A B 0.0000
238 L B 0.0000
239 K B -2.2272
240 Q B -1.8058
241 V B -1.4958
242 N B -2.2857
243 Y B 0.0000
244 Q B -1.5634
245 G B -0.7017
246 A B 0.0000
247 I B 0.0000
248 V B 0.0000
249 M B 0.0000
250 E B 0.0000
251 P B 0.0000
252 F B 0.0000
253 V B 0.0000
254 L B -0.3078
255 M B -0.0062
256 G B -0.5247
257 G B -0.5781
258 T B -0.7287
259 I B 0.0000
260 P B 0.0000
261 Y B -0.5960
262 D B -0.4513
263 I B 0.0000
264 K B 0.0000
265 V B 0.0000
266 W B 0.0000
267 R B -0.3409
268 D B -0.8114
269 L B 0.0000
270 S B -0.8774
271 G B -0.8904
272 G B -0.9133
273 A B -1.0277
274 G B -1.4371
275 E B -2.2496
276 A B -1.4837
277 G B -1.5144
278 L B 0.0000
279 D B -2.0954
280 E B -2.6392
281 M B -1.6709
282 A B 0.0000
283 G B 0.0000
284 R B -2.8266
285 A B 0.0000
286 C B 0.0000
287 R B -2.5297
288 F B -1.7042
289 L B 0.0000
290 K B -1.6924
291 E B -2.0964
292 L B -1.4127
293 T B 0.0000
294 A B -0.3798
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Laboratory of Theory of Biopolymers 2018