Project name: 1ace9530ec7e39b

Status: done

Started: 2026-05-13 00:14:15
Settings
Chain sequence(s) A: MKIASQEGLLPGKSFEEKVRNAEFLKLKGIELAGRGIEERVKEIREVISSYNIQISTICSGYRGDLLGIDRKDRELALEDIKVRLKISADLGAVGVIVVPTFGGPKLPDLYPLYNNVWEVEKRLLIEELKELDKYGNDVGSYVLLEPLNRYETHFLNRVEQAVQIVEQGGYENVKIMADFFHMNIEESEIADAIKTGGRYLKHIHLADSNRVLPGFGHTAFEEPFRALKEVNYNNFMAFECRVPEPRLENLRKSISFLENIIKRL
B: MKIASQEGLLPGKSFEEKVRNAEFLKLKGIELAGRGIEERVKEIREVISSYNIQISTICSGYRGDLLGIDRKDRELALEDIKVRLKISADLGAVGVIVVPTFGGPKLPDLYPLYNNVWEVEKRLLIEELKELDKYGNDVGSYVLLEPLNRYETHFLNRVEQAVQIVEQGGYENVKIMADFFHMNIEESEIADAIKTGGRYLKHIHLADSNRVLPGFGHTAFEEPFRALKEVNYNNFMAFECRVPEPRLENLRKSISFLENIIKRL
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                                          (00:09:42)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:46)
Show buried residues

Minimal score value
-3.9936
Maximal score value
0.7667
Average score
-1.0032
Total score value
-531.6848

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 -1.4414
2 K A -1.4842
3 I A 0.0000
4 A A 0.0000
5 S A 0.0000
6 Q A -0.3565
7 E A 0.0000
8 G A -0.6319
9 L A -0.5902
10 L A 0.0000
11 P A -1.0235
12 G A -1.8574
13 K A -2.1987
14 S A -1.6742
15 F A -1.6180
16 E A -2.5248
17 E A -2.3574
18 K A -1.8653
19 V A 0.0000
20 R A -2.5555
21 N A -1.3164
22 A A 0.0000
23 E A -1.4776
24 F A -0.0154
25 L A 0.0000
26 K A -2.2277
27 L A 0.0000
28 K A -2.0459
29 G A 0.0000
30 I A 0.0000
31 E A 0.0000
32 L A 0.0000
33 A A -0.6209
34 G A 0.0000
35 R A -2.5929
36 G A -1.9766
37 I A 0.0000
38 E A -2.5685
39 E A -3.3054
40 R A -2.9696
41 V A -2.8998
42 K A -3.9091
43 E A -3.9737
44 I A 0.0000
45 R A -3.3540
46 E A -3.4957
47 V A -2.2800
48 I A -1.6865
49 S A -1.2879
50 S A -1.2087
51 Y A -1.3286
52 N A -2.0030
53 I A 0.0000
54 Q A -1.2708
55 I A 0.0000
56 S A 0.0000
57 T A 0.0000
58 I A 0.0000
59 C A -0.2167
60 S A -0.6085
61 G A -1.3612
62 Y A -1.4954
63 R A -2.5952
64 G A -2.2449
65 D A -1.1716
66 L A 0.0000
67 L A 0.0000
68 G A 0.0000
69 I A -0.7024
70 D A -2.3992
71 R A -2.3762
72 K A -3.0515
73 D A -2.8988
74 R A 0.0000
75 E A -2.6400
76 L A -2.1532
77 A A 0.0000
78 L A -1.7413
79 E A -2.1577
80 D A 0.0000
81 I A 0.0000
82 K A -0.8829
83 V A -0.3286
84 R A 0.0000
85 L A 0.0000
86 K A -1.6167
87 I A 0.0000
88 S A 0.0000
89 A A -1.2804
90 D A -1.7640
91 L A 0.0000
92 G A -1.2099
93 A A 0.0000
94 V A -0.0507
95 G A 0.0000
96 V A 0.0000
97 I A 0.0000
98 V A 0.0000
99 V A 0.0000
100 P A 0.0000
101 T A 0.0000
102 F A 0.7398
103 G A -0.2910
104 G A -0.7609
105 P A -0.5256
106 K A -0.8438
107 L A 0.0000
108 P A 0.0000
109 D A -1.0988
110 L A 0.0000
111 Y A -0.3446
112 P A -0.5052
113 L A -0.3335
114 Y A 0.0000
115 N A -1.4828
116 N A -1.2803
117 V A -0.7036
118 W A -0.5878
119 E A -1.2045
120 V A 0.0000
121 E A 0.0000
122 K A -1.0383
123 R A -1.3702
124 L A 0.0000
125 L A 0.0000
126 I A 0.0000
127 E A -1.6058
128 E A 0.0000
129 L A 0.0000
130 K A -2.6434
131 E A -2.4808
132 L A 0.0000
133 D A -2.8287
134 K A -3.5294
135 Y A -2.3534
136 G A 0.0000
137 N A -3.0877
138 D A -2.9159
139 V A -1.8756
140 G A -1.7253
141 S A 0.0000
142 Y A -0.2637
143 V A 0.0000
144 L A 0.0000
145 L A 0.0000
146 E A 0.0000
147 P A 0.0000
148 L A 0.0000
149 N A 0.0000
150 R A -1.4476
151 Y A -0.0495
152 E A -0.8200
153 T A 0.0000
154 H A -0.6864
155 F A 0.0000
156 L A 0.0000
157 N A -1.2904
158 R A -1.6714
159 V A 0.0000
160 E A -2.8029
161 Q A -1.7825
162 A A 0.0000
163 V A -2.0392
164 Q A -2.4487
165 I A 0.0000
166 V A 0.0000
167 E A -2.9087
168 Q A -2.2241
169 G A 0.0000
170 G A -2.0486
171 Y A 0.0000
172 E A -2.7865
173 N A 0.0000
174 V A 0.0000
175 K A -0.9481
176 I A 0.0000
177 M A 0.0000
178 A A 0.0000
179 D A 0.0000
180 F A 0.0000
181 F A -0.1886
182 H A 0.0000
183 M A 0.0000
184 N A -0.5702
185 I A -0.0252
186 E A 0.0000
187 E A -1.2411
188 S A -1.1144
189 E A -1.8852
190 I A -1.4526
191 A A -2.3645
192 D A -3.0444
193 A A 0.0000
194 I A 0.0000
195 K A -3.0743
196 T A -1.8916
197 G A 0.0000
198 G A -2.0407
199 R A -2.2562
200 Y A 0.0000
201 L A 0.0000
202 K A -0.8372
203 H A 0.0000
204 I A 0.0000
205 H A 0.0000
206 L A 0.0000
207 A A 0.0000
208 D A 0.0000
209 S A -1.1199
210 N A -1.9421
211 R A -1.6647
212 V A 0.0000
213 L A 0.0000
214 P A 0.0000
215 G A -0.5132
216 F A -0.1663
217 G A -0.9325
218 H A -1.2878
219 T A -0.9983
220 A A -0.8051
221 F A 0.0000
222 E A -1.7884
223 E A -2.8937
224 P A 0.0000
225 F A 0.0000
226 R A -3.7432
227 A A 0.0000
228 L A 0.0000
229 K A -3.6389
230 E A -3.4208
231 V A -2.7811
232 N A -3.0435
233 Y A 0.0000
234 N A -2.0619
235 N A -1.2240
236 F A 0.0000
237 M A 0.0000
238 A A 0.0000
239 F A 0.0000
240 E A -0.8167
241 C A 0.0000
242 R A -2.4856
243 V A 0.0000
244 P A -1.7503
245 E A -2.6970
246 P A -2.0964
247 R A -2.5546
248 L A -1.7771
249 E A -3.2617
250 N A 0.0000
251 L A 0.0000
252 R A -3.2254
253 K A -3.1970
254 S A 0.0000
255 I A 0.0000
256 S A -1.8846
257 F A -0.9528
258 L A 0.0000
259 E A -2.7356
260 N A -2.1282
261 I A 0.0000
262 I A -2.0675
263 K A -2.8696
264 R A -2.8660
265 L A -1.8842
1 M B -1.2631
2 K B -1.2472
3 I B 0.0000
4 A B 0.0000
5 S B 0.0000
6 Q B -0.3223
7 E B 0.0000
8 G B -0.6827
9 L B -0.6100
10 L B 0.0000
11 P B -1.1003
12 G B -1.9516
13 K B -2.2802
14 S B -1.8228
15 F B 0.0000
16 E B -2.7729
17 E B -2.5858
18 K B -1.9253
19 V B 0.0000
20 R B -2.5290
21 N B -1.1788
22 A B 0.0000
23 E B -1.2469
24 F B 0.6061
25 L B 0.0000
26 K B -1.8596
27 L B 0.0000
28 K B -1.9078
29 G B 0.0000
30 I B 0.0000
31 E B 0.0000
32 L B 0.0000
33 A B -0.6198
34 G B 0.0000
35 R B -2.6906
36 G B -2.1848
37 I B 0.0000
38 E B -3.1163
39 E B -3.6165
40 R B -3.1153
41 V B -3.0798
42 K B -3.9520
43 E B -3.9936
44 I B 0.0000
45 R B -3.2019
46 E B -3.4795
47 V B 0.0000
48 I B -1.7606
49 S B -1.4831
50 S B -1.2699
51 Y B -1.4099
52 N B -2.0044
53 I B 0.0000
54 Q B -1.2627
55 I B 0.0000
56 S B 0.0000
57 T B 0.0000
58 I B 0.0000
59 C B -0.2178
60 S B -0.6177
61 G B -1.3454
62 Y B -1.4761
63 R B -2.5913
64 G B -2.2405
65 D B -1.1458
66 L B 0.0000
67 L B 0.0000
68 G B 0.0000
69 I B -0.5779
70 D B -2.3040
71 R B -2.3662
72 K B -3.0127
73 D B -2.8892
74 R B 0.0000
75 E B -2.5801
76 L B -2.1489
77 A B 0.0000
78 L B -1.7489
79 E B -2.1255
80 D B 0.0000
81 I B 0.0000
82 K B -0.9736
83 V B -0.5200
84 R B 0.0000
85 L B 0.0000
86 K B -2.1227
87 I B -1.4303
88 S B 0.0000
89 A B -1.7102
90 D B -2.4198
91 L B 0.0000
92 G B -1.2937
93 A B 0.0000
94 V B 0.0463
95 G B 0.0000
96 V B 0.0000
97 I B 0.0000
98 V B 0.0000
99 V B 0.0000
100 P B 0.0000
101 T B 0.0000
102 F B 0.7667
103 G B -0.2575
104 G B -0.7276
105 P B -0.4731
106 K B -0.7364
107 L B 0.0000
108 P B 0.0000
109 D B -1.1469
110 L B 0.0000
111 Y B -0.4575
112 P B -0.4440
113 L B -0.3916
114 Y B 0.0000
115 N B -1.4861
116 N B -1.2339
117 V B -0.7399
118 W B -0.6449
119 E B -1.3044
120 V B 0.0000
121 E B 0.0000
122 K B -1.2984
123 R B -1.6509
124 L B 0.0000
125 L B 0.0000
126 I B 0.0000
127 E B -1.2042
128 E B 0.0000
129 L B 0.0000
130 K B -2.3596
131 E B -2.5227
132 L B 0.0000
133 D B 0.0000
134 K B -3.4880
135 Y B -2.4361
136 G B 0.0000
137 N B -3.0570
138 D B -2.9820
139 V B -2.1375
140 G B -1.8929
141 S B 0.0000
142 Y B -0.2391
143 V B 0.0000
144 L B 0.0000
145 L B 0.0000
146 E B 0.0000
147 P B 0.0000
148 L B 0.0000
149 N B 0.0000
150 R B -1.4609
151 Y B -0.0070
152 E B -0.7304
153 T B 0.0000
154 H B -0.6701
155 F B 0.0000
156 L B 0.0000
157 N B -1.4017
158 R B -1.9360
159 V B 0.0000
160 E B -2.7277
161 Q B -1.8554
162 A B 0.0000
163 V B 0.0000
164 Q B -2.7366
165 I B 0.0000
166 V B 0.0000
167 E B -3.2107
168 Q B -2.7284
169 G B -2.2611
170 G B -2.1686
171 Y B 0.0000
172 E B -2.7229
173 N B 0.0000
174 V B 0.0000
175 K B -0.9320
176 I B 0.0000
177 M B 0.0000
178 A B 0.0000
179 D B 0.0000
180 F B 0.0000
181 F B -0.2600
182 H B 0.0000
183 M B 0.0000
184 N B -0.5911
185 I B -0.1313
186 E B 0.0000
187 E B -1.4201
188 S B -1.2817
189 E B -2.1516
190 I B 0.0000
191 A B -2.4373
192 D B -3.0962
193 A B 0.0000
194 I B 0.0000
195 K B -2.8950
196 T B -1.8129
197 G B 0.0000
198 G B -2.0352
199 R B -2.2717
200 Y B 0.0000
201 L B 0.0000
202 K B -0.8422
203 H B 0.0000
204 I B 0.0000
205 H B 0.0000
206 L B 0.0000
207 A B 0.0000
208 D B 0.0000
209 S B -1.1571
210 N B -1.9816
211 R B -1.7574
212 V B 0.0000
213 L B 0.0000
214 P B 0.0000
215 G B -0.5336
216 F B -0.4039
217 G B -0.9609
218 H B -1.2490
219 T B -1.0384
220 A B -0.8345
221 F B 0.0000
222 E B -1.6766
223 E B -2.9017
224 P B 0.0000
225 F B 0.0000
226 R B -3.3910
227 A B 0.0000
228 L B 0.0000
229 K B -3.2736
230 E B -3.2127
231 V B -2.6737
232 N B -2.9392
233 Y B 0.0000
234 N B -1.9938
235 N B -1.1978
236 F B 0.0000
237 M B 0.0000
238 A B 0.0000
239 F B 0.0000
240 E B -0.9450
241 C B 0.0000
242 R B -2.5196
243 V B 0.0000
244 P B -1.7677
245 E B -2.7265
246 P B -2.1489
247 R B -2.4077
248 L B -1.4387
249 E B -2.8515
250 N B 0.0000
251 L B 0.0000
252 R B -1.8468
253 K B -2.4515
254 S B 0.0000
255 I B 0.0000
256 S B -1.3807
257 F B -0.6321
258 L B 0.0000
259 E B -2.4949
260 N B -1.9895
261 I B 0.0000
262 I B -1.9881
263 K B -2.8814
264 R B -2.9076
265 L B -1.9779
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Laboratory of Theory of Biopolymers 2018