Project name: 42a3f258415a679

Status: done

Started: 2025-02-27 08:35:53
Settings
Chain sequence(s) A: QEQLEESGGDLVKPEGSLTLTCTASGFTLNTGWIYWVRQAPGKGLEWIACIYNDDGSTYYASWAKGRFTISKTSSTTVTLQMTSLTAADTATYFCARGINLWGPGTLVTVSSAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPRDCGCKPCICTVPEVSSVFIFPPKPKDVLTITLTPKVTCVVVDISKDDPEVQFSWFVDDVEVHTAQTQPREEQFNSTFRSVSELPIMHQDWLNGKEFKCRVNSAAFPAPIEKTISKTKGRPKAPQVYTIPPPKEQMAKDKVSLTCMITDFFPEDITVEWQWNGQPAENYKNTQPIMDTDGSYFVYSKLNVQKSNWEAGNTFTCSVLHEGLHNHHTEKSLSHSPGK
B: DIVMTQTPASVEAAVGGTVTIKCQASQTIYTYLSWYQQKPGQRPKLLIYRASTLASGVPSRFKGSGSGTDFTLTISDLECADAATYYCQSYYLSSTSTYGNVFGGGTEVVVKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNEC
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                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:06:27)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:32)
Show buried residues

Minimal score value
-3.9501
Maximal score value
2.6463
Average score
-0.7752
Total score value
-507.7838

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 Q A -1.8744
2 E A -1.7964
3 Q A -1.9728
4 L A 0.0000
5 E A -2.1303
6 E A 0.0000
7 S A -1.0407
8 G A -0.8899
9 G A -1.0467
10 D A -1.8956
11 L A -1.1966
12 V A -1.3616
13 K A -2.5618
14 P A -1.8636
15 E A -2.4162
16 G A -1.5800
17 S A -1.0764
18 L A -0.7212
19 T A -0.7622
20 L A 0.0000
21 T A -0.7278
22 C A 0.0000
23 T A -0.8443
24 A A 0.0000
25 S A -1.3407
26 G A -1.2761
27 F A -0.7072
28 T A -0.6152
29 L A 0.0000
30 N A -2.0604
31 T A -1.6295
32 G A -0.9901
33 W A -0.2662
34 I A 0.0000
35 Y A 0.0000
36 W A 0.0000
37 V A 0.0000
38 R A -0.7523
39 Q A -1.1665
40 A A -1.0387
41 P A -1.1045
42 G A -1.4869
43 K A -2.3237
44 G A -1.5452
45 L A 0.0000
46 E A -1.1642
47 W A 0.0000
48 I A 0.0000
49 A A 0.0000
50 C A 0.0000
51 I A 0.0000
52 Y A -0.9048
53 N A 0.0000
54 D A -2.9796
55 D A -2.9258
56 G A -1.9199
57 S A -0.9382
58 T A -0.2062
59 Y A 0.1328
60 Y A -0.2463
61 A A 0.0000
62 S A -0.8788
63 W A -0.4722
64 A A 0.0000
65 K A -1.9111
66 G A -1.4427
67 R A -1.3020
68 F A 0.0000
69 T A -0.8600
70 I A 0.0000
71 S A -0.6736
72 K A -0.9434
73 T A -0.4884
74 S A -0.5918
75 S A -0.6906
76 T A -0.5211
77 T A -0.5446
78 V A 0.0000
79 T A -0.5682
80 L A 0.0000
81 Q A -1.1242
82 M A 0.0000
83 T A -0.9902
84 S A -1.3313
85 L A 0.0000
86 T A -0.8311
87 A A -0.4216
88 A A 0.0556
89 D A 0.0000
90 T A 0.0371
91 A A 0.0000
92 T A -0.2421
93 Y A 0.0000
94 F A 0.0000
95 C A 0.0000
96 A A 0.0000
97 R A -0.7090
98 G A -0.3936
99 I A -0.4777
100 N A -1.3795
101 L A -1.1127
102 W A 0.0000
103 G A 0.0000
104 P A -1.2955
105 G A -0.9614
106 T A -0.6596
107 L A -0.3431
108 V A 0.0000
109 T A 0.0000
110 V A 0.0000
111 S A -1.3588
112 S A -1.3887
113 A A -1.5694
114 K A -2.1508
115 T A -0.9001
116 T A -0.7477
117 P A -0.6995
118 P A 0.0000
119 S A -0.4698
120 V A 0.0000
121 Y A 0.0000
122 P A -0.7276
123 L A 0.0000
124 A A 0.0000
125 P A -0.1386
126 G A -0.8726
127 S A -0.9733
128 A A -0.6117
129 A A -0.8551
130 Q A -1.3599
131 T A -1.1256
132 N A -1.5334
133 S A -0.8320
134 M A -0.2567
135 V A 0.0000
136 T A 0.0000
137 L A 0.0000
138 G A 0.0000
139 C A 0.0000
140 L A 0.0000
141 V A 0.0000
142 K A -0.2377
143 G A -0.4376
144 Y A 0.0000
145 F A 0.0000
146 P A 0.0000
147 E A -0.3542
148 P A -0.2465
149 V A -0.1936
150 T A -0.1879
151 V A -0.0527
152 T A -0.3846
153 W A 0.0000
154 N A -1.0538
155 S A -0.7850
156 G A -0.5870
157 S A -0.4645
158 L A -0.1823
159 S A -0.3635
160 S A -0.3559
161 G A -0.3713
162 V A 0.0804
163 H A -0.1741
164 T A 0.0507
165 F A 0.0000
166 P A -0.1811
167 A A 0.2154
168 V A 0.4515
169 L A 0.2897
170 Q A -1.0698
171 S A -1.2718
172 D A -2.0099
173 L A -0.7999
174 Y A -0.0000
175 T A 0.1460
176 L A 0.0000
177 S A 0.0000
178 S A 0.0000
179 S A 0.0000
180 V A 0.0000
181 T A -0.0034
182 V A 0.0000
183 P A -0.3398
184 S A -0.8415
185 S A -0.6283
186 T A -0.8886
187 W A 0.0000
188 P A -0.6858
189 S A -1.2817
190 E A -2.0666
191 T A -1.1103
192 V A 0.0000
193 T A -1.4029
194 C A 0.0000
195 N A -1.5401
196 V A 0.0000
197 A A -0.9426
198 H A 0.0000
199 P A -0.6712
200 A A -0.5333
201 S A -0.5057
202 S A -0.7420
203 T A -0.9554
204 K A -2.0576
205 V A -1.6743
206 D A -2.7317
207 K A -1.9264
208 K A -1.7194
209 I A 0.0000
210 V A 0.8164
211 P A -0.1516
212 R A -0.9148
213 D A -1.9829
214 C A -1.6327
215 G A -1.5552
216 C A -1.1447
217 K A -1.3837
218 P A -0.0672
219 C A 1.6444
220 I A 2.6463
221 C A 2.4613
222 T A 1.8991
223 V A 2.0520
224 P A 0.5674
225 E A -0.7271
226 V A 0.9039
227 S A 0.0000
228 S A 0.3403
229 V A 0.0000
230 F A 1.4791
231 I A 1.0196
232 F A 0.9308
233 P A -0.2107
234 P A 0.0000
235 K A -2.1976
236 P A -1.5287
237 K A -1.0593
238 D A -0.9591
239 V A 0.0000
240 L A 0.0000
241 T A 0.5249
242 I A 1.9237
243 T A 1.0267
244 L A 0.6768
245 T A 0.0722
246 P A 0.0000
247 K A -1.0684
248 V A 0.0000
249 T A 0.0718
250 C A 0.0000
251 V A 0.0000
252 V A 0.0000
253 V A -0.5970
254 D A -1.4551
255 I A 0.0000
256 S A -2.1689
257 K A -3.2733
258 D A -3.0083
259 D A -2.1855
260 P A -1.8791
261 E A -2.8338
262 V A -1.7211
263 Q A -1.8375
264 F A -1.2393
265 S A -1.0983
266 W A 0.0000
267 F A 0.0000
268 V A -1.3508
269 D A -2.4477
270 D A -2.1387
271 V A -0.1278
272 E A -1.1191
273 V A -0.5031
274 H A -1.2777
275 T A -0.9461
276 A A -1.1976
277 Q A -1.8295
278 T A -1.6974
279 Q A -2.4217
280 P A -2.6329
281 R A -3.6953
282 E A -3.7887
283 E A -3.5200
284 Q A -1.5969
285 F A 0.6090
286 N A -0.6870
287 S A -1.3784
288 T A -2.3316
289 F A 0.0000
290 R A -2.5082
291 S A 0.0000
292 V A 0.0000
293 S A 0.0000
294 E A -1.1423
295 L A 0.0000
296 P A -0.5514
297 I A 0.0000
298 M A 0.5609
299 H A -0.0909
300 Q A -1.0166
301 D A -1.4784
302 W A 0.0000
303 L A -1.0677
304 N A -2.1763
305 G A -2.1108
306 K A -2.5677
307 E A -2.8409
308 F A 0.0000
309 K A -1.6941
310 C A 0.0000
311 R A -1.4864
312 V A 0.0000
313 N A -1.5532
314 S A 0.0000
315 A A -0.5504
316 A A -0.3252
317 F A 0.2141
318 P A -0.0398
319 A A -0.2350
320 P A -0.7489
321 I A -0.4502
322 E A -1.1951
323 K A -0.6875
324 T A -0.8355
325 I A -0.4124
326 S A -1.3552
327 K A -1.4285
328 T A -1.3956
329 K A -2.4729
330 G A -2.2613
331 R A -2.5397
332 P A -1.6041
333 K A -1.2987
334 A A -1.0694
335 P A 0.0000
336 Q A -0.9923
337 V A -0.2133
338 Y A 0.9572
339 T A 0.0000
340 I A 0.6908
341 P A -0.2477
342 P A 0.0000
343 P A -1.5546
344 K A -2.6921
345 E A -3.0023
346 Q A -2.6691
347 M A -2.4769
348 A A -2.1573
349 K A -3.4910
350 D A -3.7448
351 K A -3.6087
352 V A 0.0000
353 S A -0.9183
354 L A 0.0000
355 T A -0.1158
356 C A 0.0000
357 M A 0.8278
358 I A 0.0000
359 T A -0.1724
360 D A -1.4047
361 F A 0.0000
362 F A -0.9120
363 P A 0.0000
364 E A -0.6816
365 D A -1.4195
366 I A -0.7228
367 T A -0.8125
368 V A 0.0000
369 E A -1.6853
370 W A 0.0000
371 Q A -1.5881
372 W A -0.9454
373 N A -1.5635
374 G A -1.4290
375 Q A -1.6975
376 P A -1.6539
377 A A -1.8296
378 E A -2.8843
379 N A -2.6896
380 Y A -2.4662
381 K A -2.9487
382 N A -1.9537
383 T A -1.1175
384 Q A -1.1961
385 P A -0.1289
386 I A 1.0345
387 M A 0.5500
388 D A -0.8610
389 T A -1.1013
390 D A -2.1533
391 G A -0.9873
392 S A 0.0000
393 Y A -0.1554
394 F A 0.3517
395 V A 0.0000
396 Y A 0.1758
397 S A 0.0000
398 K A -1.7265
399 L A 0.0000
400 N A -2.0457
401 V A 0.0000
402 Q A -3.4245
403 K A -3.4034
404 S A -2.5812
405 N A -2.5795
406 W A 0.0000
407 E A -2.8058
408 A A -1.6934
409 G A -1.4997
410 N A -1.2904
411 T A -0.8105
412 F A 0.0000
413 T A 0.0000
414 C A 0.0000
415 S A -1.4131
416 V A 0.0000
417 L A -0.9147
418 H A 0.0000
419 E A -0.8317
420 G A -1.0144
421 L A -1.2257
422 H A -1.7661
423 N A -1.9987
424 H A -1.2133
425 H A -1.5987
426 T A -1.7756
427 E A -2.3298
428 K A -1.5236
429 S A -0.9614
430 L A 0.0000
431 S A -0.7704
432 H A -1.3734
433 S A -1.2411
434 P A -1.4280
435 G A -1.5295
436 K A -2.0247
1 D B -1.3476
2 I B 0.0000
3 V B 0.9633
4 M B 0.0000
5 T B -0.4348
6 Q B -0.6592
7 T B -0.7544
8 P B -0.4731
9 A B -0.4060
10 S B -0.6548
11 V B -0.8217
12 E B -1.8315
13 A B -1.2510
14 A B -0.7463
15 V B -0.1324
16 G B -0.9504
17 G B -0.9945
18 T B -0.9030
19 V B 0.0000
20 T B -0.6095
21 I B 0.0000
22 K B -1.4770
23 C B 0.0000
24 Q B -1.6149
25 A B 0.0000
26 S B -0.7020
27 Q B -1.1465
28 T B -0.4635
29 I B 0.0000
30 Y B 0.8900
31 T B 0.2040
32 Y B 0.5412
33 L B 0.0000
34 S B 0.0000
35 W B 0.0000
36 Y B 0.0000
37 Q B 0.0000
38 Q B 0.0000
39 K B -1.5350
40 P B -1.4617
41 G B -1.4961
42 Q B -2.2855
43 R B -2.0699
44 P B 0.0000
45 K B -2.0543
46 L B -0.8292
47 L B 0.0000
48 I B 0.0000
49 Y B 0.0450
50 R B -0.5862
51 A B 0.0000
52 S B -0.7530
53 T B -0.2912
54 L B 0.0365
55 A B -0.2891
56 S B -0.3999
57 G B -0.4475
58 V B -0.4419
59 P B -0.5049
60 S B -0.6717
61 R B -1.2245
62 F B 0.0000
63 K B -1.5760
64 G B -1.0935
65 S B -1.1962
66 G B -1.0134
67 S B -0.5190
68 G B -0.2724
69 T B -1.0760
70 D B -1.8420
71 F B 0.0000
72 T B -1.1958
73 L B 0.0000
74 T B -0.7652
75 I B 0.0000
76 S B -1.4208
77 D B -2.1091
78 L B 0.0000
79 E B -1.4032
80 C B -1.0463
81 A B -0.7936
82 D B 0.0000
83 A B 0.0000
84 A B 0.0000
85 T B -0.4559
86 Y B 0.0000
87 Y B 0.0000
88 C B 0.0000
89 Q B 0.0000
90 S B 0.0000
91 Y B 0.5149
92 Y B 0.8337
93 L B 0.4778
94 S B 0.0752
95 S B -0.1753
96 T B -0.1443
97 S B -0.1635
98 T B -0.1570
99 Y B 0.0316
100 G B 0.0000
101 N B 0.0000
102 V B 0.2931
103 F B 0.0000
104 G B 0.0000
105 G B -0.7467
106 G B -0.7645
107 T B 0.0000
108 E B -0.8753
109 V B 0.0000
110 V B -1.0397
111 V B 0.0000
112 K B -1.5596
113 R B -1.3455
114 A B -1.3422
115 D B -2.4013
116 A B -1.2469
117 A B -0.6495
118 P B 0.0000
119 T B -0.0529
120 V B 0.0666
121 S B -0.0894
122 I B 0.0000
123 F B 0.0000
124 P B 0.0000
125 P B 0.0000
126 S B 0.0000
127 S B -1.3044
128 E B -1.9674
129 Q B 0.0000
130 L B -1.1958
131 T B -0.9249
132 S B -0.8964
133 G B -1.1889
134 G B -1.0630
135 A B 0.0000
136 S B 0.0000
137 V B 0.0000
138 V B 0.0000
139 C B 0.0000
140 F B 0.0000
141 L B 0.0000
142 N B 0.0000
143 N B -0.8070
144 F B 0.0000
145 Y B -1.7937
146 P B -2.0251
147 K B -2.3806
148 D B -2.6918
149 I B -1.7769
150 N B -2.0024
151 V B 0.0000
152 K B -1.8335
153 W B 0.0000
154 K B -2.3568
155 I B 0.0000
156 D B -2.6723
157 G B -1.9704
158 S B -2.0398
159 E B -3.2604
160 R B -2.7735
161 Q B -2.5488
162 N B -2.0847
163 G B -0.8498
164 V B -0.5667
165 L B -0.2035
166 N B -0.2000
167 S B 0.0560
168 W B 0.0094
169 T B -0.7028
170 D B -1.4640
171 Q B 0.0000
172 D B -1.6560
173 S B -1.6267
174 K B -2.2341
175 D B -1.5897
176 S B 0.0000
177 T B 0.0000
178 Y B 0.0000
179 S B 0.0000
180 M B 0.0000
181 S B 0.0000
182 S B 0.0000
183 T B 0.0000
184 L B 0.0000
185 T B -0.2562
186 L B 0.0000
187 T B -1.4715
188 K B -2.6055
189 D B -3.4537
190 E B -2.6523
191 Y B 0.0000
192 E B -3.9501
193 R B -3.7725
194 H B -2.8844
195 N B -2.6168
196 S B -1.7730
197 Y B 0.0000
198 T B -1.1833
199 C B 0.0000
200 E B -0.7967
201 A B 0.0000
202 T B -1.0776
203 H B 0.0000
204 K B -2.5692
205 T B -1.3225
206 S B -0.6867
207 T B -0.5528
208 S B -0.3479
209 P B -0.4156
210 I B 0.4479
211 V B 0.3728
212 K B -0.4982
213 S B -0.6113
214 F B 0.0000
215 N B -1.9487
216 R B -2.3332
217 N B -2.6614
218 E B -2.5631
219 C B -1.5354
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Laboratory of Theory of Biopolymers 2018