Project name: f78bcffd50c1d91

Status: done

Started: 2025-02-25 17:51:26
Settings
Chain sequence(s) A: MSILKVHARQIYDSRGNPTVEVDLSTAKGMFRAAVPSGASTGIYEALELRDNDKTTHMGKGVLQAVDHINNTIAPALVNKSLSVLEQEKIDKLMLDMDGTDNKSKFGANAILGVSLAVCKAGAAEKGVPLYRHIADLAGNKEVILPVPAFNVINGGSHAGNKLAMQEFMILPVGASSFKEAMRIGAEVYHNLKNVIKAKYGQDATNVGDEGGFAPNILENKEALELLKTAISKAGYSDQIVIGMDVAASEFYRDGKYDLDFKSPDNPSRYISSDKLADLYKSFAQNYPVVSIEDPFDQDDWAAWFQVHRQRGFQVVGDDLTVT
B: MSILKVHARQIYDSRGNPTVEVDLSTAKGMFRAAVPSGASTGIYEALELRDNDKTTHMGKGVLQAVDHINNTIAPALVNKSLSVLEQEKIDKLMLDMDGTDNKSKFGANAILGVSLAVCKAGAAEKGVPLYRHIADLAGNKEVILPVPAFNVINGGSHAGNKLAMQEFMILPVGASSFKEAMRIGAEVYHNLKNVIKAKYGQDATNVGDEGGFAPNILENKEALELLKTAISKAGYSDQIVIGMDVAASEFYRDGKYDLDFKSPDNPSRYISSDKLADLYKSFAQNYPVVSIEDPFDQDDWAAWFQVHRQRGFQVVGDDLTVT
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                                          (00:09:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:18)
Show buried residues

Minimal score value
-3.3823
Maximal score value
3.1173
Average score
-0.6942
Total score value
-448.4426

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 0.7903
2 S A 0.3990
3 I A 0.0000
4 L A 0.9700
5 K A -0.6491
6 V A 0.0000
7 H A -1.4503
8 A A 0.0000
9 R A -0.6848
10 Q A -0.2090
11 I A 0.3091
12 Y A 0.2262
13 D A -0.3384
14 S A -1.1092
15 R A -1.2084
16 G A -0.2753
17 N A 0.0000
18 P A 0.0000
19 T A 0.0000
20 V A 0.0000
21 E A -0.5920
22 V A 0.0000
23 D A 0.0000
24 L A 0.0000
25 S A -0.2868
26 T A 0.0000
27 A A -0.2924
28 K A -1.6046
29 G A -0.5616
30 M A -0.1725
31 F A -0.5217
32 R A -1.1995
33 A A 0.0000
34 A A -0.2206
35 V A 0.0000
36 P A -0.3616
37 S A -0.6140
38 G A -0.6671
39 A A -0.7156
40 S A -0.5062
41 T A 0.0117
42 G A 0.4850
43 I A 2.2261
44 Y A 1.6325
45 E A -0.2917
46 A A -0.4864
47 L A -0.3872
48 E A -0.7620
49 L A -0.7866
50 R A -1.2877
51 D A -1.7807
52 N A -2.6863
53 D A -2.5326
54 K A -2.5522
55 T A -1.3809
56 T A -1.1267
57 H A 0.0000
58 M A -0.8865
59 G A 0.0000
60 K A -1.6777
61 G A 0.0000
62 V A 0.0000
63 L A -0.1423
64 Q A -1.1576
65 A A 0.0000
66 V A 0.0000
67 D A -1.8736
68 H A -1.5328
69 I A 0.0000
70 N A -1.9126
71 N A -1.9497
72 T A -1.0193
73 I A 0.0000
74 A A 0.0000
75 P A -0.9043
76 A A -0.8545
77 L A 0.0000
78 V A -0.4642
79 N A -1.5915
80 K A -2.0373
81 S A -0.7983
82 L A 0.0000
83 S A -0.0884
84 V A 0.0000
85 L A -0.2831
86 E A -1.3259
87 Q A -1.6391
88 E A -3.2229
89 K A -3.1732
90 I A 0.0000
91 D A -2.2606
92 K A -3.0897
93 L A -1.8757
94 M A 0.0000
95 L A -1.7136
96 D A -2.2767
97 M A -1.0959
98 D A 0.0000
99 G A -1.7157
100 T A -1.9436
101 D A -2.5045
102 N A -1.8022
103 K A -1.8744
104 S A -1.4648
105 K A -1.8897
106 F A 0.0000
107 G A 0.0000
108 A A -0.3639
109 N A 0.0000
110 A A 0.0000
111 I A 0.0000
112 L A 0.6790
113 G A 0.0000
114 V A 0.0000
115 S A 0.0688
116 L A 0.3535
117 A A 0.0000
118 V A 0.0000
119 C A 0.1565
120 K A -0.1591
121 A A 0.0000
122 G A 0.0000
123 A A 0.0000
124 A A -0.7091
125 E A -0.9204
126 K A -0.8491
127 G A -0.9454
128 V A 0.1887
129 P A 0.4448
130 L A 1.0344
131 Y A 2.0558
132 R A 0.0975
133 H A 0.0000
134 I A 1.4821
135 A A 0.0000
136 D A -1.2251
137 L A -0.0009
138 A A -0.5071
139 G A -1.6338
140 N A -2.7256
141 K A -3.3823
142 E A -2.4211
143 V A 0.8099
144 I A 2.9046
145 L A 2.8081
146 P A 1.9269
147 V A 2.1490
148 P A 1.1813
149 A A 0.6924
150 F A 0.2465
151 N A -0.3964
152 V A 0.0000
153 I A 0.0000
154 N A 0.0000
155 G A 0.0000
156 G A 0.0000
157 S A -1.1073
158 H A -1.7799
159 A A 0.0000
160 G A -2.3002
161 N A 0.0000
162 K A -0.7446
163 L A 0.0000
164 A A 0.0000
165 M A 0.0000
166 Q A -0.6342
167 E A -0.3557
168 F A 0.0000
169 M A 0.1721
170 I A 0.0000
171 L A 1.0786
172 P A 0.0000
173 V A 1.3684
174 G A -0.0622
175 A A 0.0601
176 S A -0.3688
177 S A -0.0482
178 F A 0.4933
179 K A -1.4142
180 E A -1.1321
181 A A 0.0000
182 M A -0.1666
183 R A -0.5566
184 I A 0.0000
185 G A 0.0000
186 A A 0.0445
187 E A 0.0000
188 V A 0.0000
189 Y A -0.1943
190 H A -0.4339
191 N A -0.9650
192 L A 0.0000
193 K A -1.3394
194 N A -1.6419
195 V A -1.2514
196 I A 0.0000
197 K A -2.4268
198 A A -1.5302
199 K A -2.0240
200 Y A -1.6658
201 G A -2.1071
202 Q A -2.9813
203 D A -3.2941
204 A A -2.2993
205 T A -1.6279
206 N A -1.4900
207 V A -1.3054
208 G A -1.8953
209 D A -2.9297
210 E A -2.7943
211 G A -1.7722
212 G A 0.0000
213 F A 0.0000
214 A A -1.0768
215 P A 0.0000
216 N A -1.5865
217 I A 0.0000
218 L A 0.4055
219 E A -0.8422
220 N A 0.0000
221 K A -1.5324
222 E A -1.6542
223 A A 0.0000
224 L A 0.0000
225 E A -2.6469
226 L A 0.0000
227 L A 0.0000
228 K A -1.9462
229 T A -1.5605
230 A A 0.0000
231 I A 0.0000
232 S A -1.7270
233 K A -2.1047
234 A A -1.1522
235 G A -1.4007
236 Y A -1.3176
237 S A -1.7110
238 D A -1.9567
239 Q A -0.9208
240 I A 0.0000
241 V A 0.2673
242 I A 0.0000
243 G A 0.0000
244 M A 0.0000
245 D A 0.0000
246 V A 0.0000
247 A A -0.8061
248 A A 0.0000
249 S A -0.9110
250 E A -0.9365
251 F A 0.0000
252 Y A -0.9566
253 R A -1.9243
254 D A -2.4667
255 G A -1.8282
256 K A -1.9883
257 Y A 0.0000
258 D A 0.0000
259 L A 0.0365
260 D A -0.7169
261 F A -0.9157
262 K A -0.8755
263 S A -1.0395
264 P A -1.4392
265 D A -2.5193
266 N A -2.0709
267 P A -1.6551
268 S A -0.9326
269 R A -0.9850
270 Y A -1.0779
271 I A -0.7755
272 S A -1.4294
273 S A -1.8565
274 D A -3.0859
275 K A -2.8694
276 L A 0.0000
277 A A 0.0000
278 D A -2.9449
279 L A -1.7300
280 Y A 0.0000
281 K A -2.3396
282 S A -1.6381
283 F A 0.0000
284 A A -1.5087
285 Q A -2.0802
286 N A -2.2212
287 Y A 0.0000
288 P A -0.7068
289 V A 0.0000
290 V A 0.3608
291 S A -0.0433
292 I A 0.0000
293 E A -0.7771
294 D A 0.0000
295 P A 0.0000
296 F A 0.0000
297 D A -1.1021
298 Q A -1.2450
299 D A -1.7489
300 D A -0.6354
301 W A 0.4158
302 A A 0.2888
303 A A 0.0000
304 W A 0.0000
305 F A 0.7963
306 Q A -1.2863
307 V A 0.0000
308 H A -2.1947
309 R A -2.9238
310 Q A -2.8030
311 R A -3.1227
312 G A -2.0501
313 F A -0.9924
314 Q A -1.2811
315 V A -0.3119
316 V A -0.2604
317 G A -0.7559
318 D A -1.8708
319 D A -0.9396
320 L A -0.3427
321 T A -0.3667
322 V A -0.0167
323 T A -0.3068
1 M B 0.7374
2 S B 0.1564
3 I B 0.0000
4 L B 0.0801
5 K B -1.3560
6 V B 0.0000
7 H B -1.8442
8 A B 0.0000
9 R B -0.7663
10 Q B -0.2062
11 I B 0.3027
12 Y B 0.2183
13 D B -0.3533
14 S B -1.1255
15 R B -1.2308
16 G B -0.2830
17 N B 0.0000
18 P B 0.0000
19 T B 0.0000
20 V B 0.0000
21 E B -0.6598
22 V B 0.0000
23 D B -1.1024
24 L B 0.0000
25 S B -0.6741
26 T B 0.0000
27 A B -0.3674
28 K B -1.4510
29 G B -0.5591
30 M B -0.2766
31 F B -0.5320
32 R B -1.2869
33 A B 0.0000
34 A B -0.2439
35 V B 0.0000
36 P B -0.3632
37 S B -0.6255
38 G B -0.6717
39 A B -0.7175
40 S B -0.4899
41 T B 0.0341
42 G B 0.5245
43 I B 2.2612
44 Y B 1.6928
45 E B -0.1944
46 A B -0.4357
47 L B -0.3590
48 E B -0.7656
49 L B -0.7779
50 R B -1.2942
51 D B -1.8150
52 N B -2.7880
53 D B -2.8515
54 K B -2.6384
55 T B -1.4374
56 T B -1.1740
57 H B 0.0000
58 M B -0.8702
59 G B 0.0000
60 K B -1.6765
61 G B 0.0000
62 V B 0.0000
63 L B 0.0321
64 Q B -1.2370
65 A B 0.0000
66 V B 0.0000
67 D B -2.1977
68 H B -1.6807
69 I B 0.0000
70 N B -2.1637
71 N B -2.0944
72 T B -1.0981
73 I B 0.0000
74 A B 0.0000
75 P B -1.1235
76 A B -0.8928
77 L B 0.0000
78 V B -0.7925
79 N B -1.7339
80 K B -2.1104
81 S B -0.9426
82 L B 0.0000
83 S B -0.0739
84 V B 0.0000
85 L B -0.2234
86 E B -1.2558
87 Q B -1.5750
88 E B -3.1551
89 K B -3.0800
90 I B 0.0000
91 D B -2.2303
92 K B -3.0565
93 L B -1.8531
94 M B 0.0000
95 L B -1.6824
96 D B -2.2757
97 M B -1.1128
98 D B 0.0000
99 G B -1.7164
100 T B -1.9382
101 D B -2.4841
102 N B -1.7472
103 K B -1.8850
104 S B -1.4782
105 K B -1.9101
106 F B 0.0000
107 G B 0.0000
108 A B -0.3590
109 N B 0.0000
110 A B 0.0000
111 I B 0.0000
112 L B 0.6842
113 G B 0.0000
114 V B 0.0000
115 S B 0.0704
116 L B 0.3576
117 A B 0.0000
118 V B 0.0000
119 C B 0.1951
120 K B -0.1297
121 A B 0.0000
122 G B 0.0000
123 A B 0.0000
124 A B -0.6188
125 E B -0.7940
126 K B -0.7801
127 G B -0.8886
128 V B 0.2212
129 P B 0.4602
130 L B 1.0485
131 Y B 2.1255
132 R B 0.2475
133 H B 0.0000
134 I B 1.6467
135 A B 0.0000
136 D B -1.0218
137 L B 0.2362
138 A B -0.3000
139 G B -1.3996
140 N B -2.2082
141 K B -3.1170
142 E B -2.1639
143 V B 1.1627
144 I B 3.1173
145 L B 2.8671
146 P B 1.9605
147 V B 2.1605
148 P B 1.1877
149 A B 0.6995
150 F B 0.2504
151 N B -0.4376
152 V B 0.0000
153 I B 0.0000
154 N B -0.9652
155 G B 0.0000
156 G B 0.0000
157 S B -1.0984
158 H B -1.7876
159 A B -1.8196
160 G B -2.3122
161 N B 0.0000
162 K B -0.7540
163 L B 0.0000
164 A B 0.0000
165 M B 0.0000
166 Q B -0.7960
167 E B -0.4795
168 F B 0.0000
169 M B 0.1545
170 I B 0.0000
171 L B 1.0884
172 P B 0.0000
173 V B 1.3859
174 G B -0.0484
175 A B -0.0940
176 S B -0.3515
177 S B -0.0229
178 F B 0.7180
179 K B -1.3821
180 E B -1.0630
181 A B 0.0000
182 M B -0.1446
183 R B -0.5265
184 I B 0.0000
185 G B 0.0000
186 A B 0.0496
187 E B 0.0000
188 V B 0.0000
189 Y B -0.1699
190 H B -0.4258
191 N B -0.9563
192 L B 0.0000
193 K B -1.2547
194 N B -1.6878
195 V B 0.0000
196 I B 0.0000
197 K B -2.3782
198 A B -1.5297
199 K B -1.9971
200 Y B -1.5297
201 G B -2.0499
202 Q B -2.9241
203 D B -3.2588
204 A B -2.2263
205 T B -1.5801
206 N B -1.4675
207 V B -1.3267
208 G B -1.9236
209 D B -2.9502
210 E B -2.8161
211 G B -1.7886
212 G B 0.0000
213 F B 0.0000
214 A B -1.1423
215 P B 0.0000
216 N B -1.5617
217 I B 0.0000
218 L B 0.2793
219 E B -0.8167
220 N B 0.0000
221 K B -1.7736
222 E B -2.2600
223 A B 0.0000
224 L B 0.0000
225 E B -2.9018
226 L B 0.0000
227 L B 0.0000
228 K B -2.1624
229 T B -1.6002
230 A B 0.0000
231 I B 0.0000
232 S B -1.7316
233 K B -2.1225
234 A B -1.1512
235 G B -1.4010
236 Y B -1.3176
237 S B -1.7164
238 D B -1.9600
239 Q B -0.9317
240 I B 0.0000
241 V B 0.2715
242 I B 0.0000
243 G B 0.0000
244 M B 0.0000
245 D B 0.0000
246 V B 0.0000
247 A B -0.8259
248 A B 0.0000
249 S B -0.9135
250 E B -0.9519
251 F B 0.0000
252 Y B -0.9165
253 R B -1.8860
254 D B -2.4471
255 G B -1.7869
256 K B -1.9305
257 Y B 0.0000
258 D B 0.0000
259 L B 0.0510
260 D B -0.7223
261 F B -0.9301
262 K B -0.8758
263 S B -1.0523
264 P B -1.4737
265 D B -2.5344
266 N B -2.0985
267 P B -1.6927
268 S B -0.9492
269 R B -1.0061
270 Y B -1.0881
271 I B -0.7897
272 S B -1.4233
273 S B -1.8246
274 D B -3.0813
275 K B -2.8963
276 L B 0.0000
277 A B -2.3583
278 D B -3.0224
279 L B -1.8049
280 Y B 0.0000
281 K B -2.5571
282 S B -1.7454
283 F B 0.0000
284 A B -1.5827
285 Q B -2.1393
286 N B -2.3492
287 Y B 0.0000
288 P B -0.7012
289 V B 0.0000
290 V B 0.3681
291 S B -0.0394
292 I B 0.0000
293 E B -0.7963
294 D B 0.0000
295 P B 0.0000
296 F B 0.0000
297 D B 0.0000
298 Q B -1.1887
299 D B -1.7031
300 D B -0.5795
301 W B 0.4493
302 A B 0.2964
303 A B 0.0000
304 W B 0.0000
305 F B 0.7988
306 Q B -1.2708
307 V B 0.0000
308 H B -2.1962
309 R B -2.9300
310 Q B -2.8607
311 R B -3.1604
312 G B -2.0836
313 F B -1.0224
314 Q B -1.2820
315 V B -0.3191
316 V B -0.2666
317 G B -0.7775
318 D B -1.8750
319 D B -0.8890
320 L B -0.2727
321 T B -0.3548
322 V B 0.0001
323 T B -0.2963
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Laboratory of Theory of Biopolymers 2018