Project name: wild type

Status: done

Started: 2026-06-13 16:04:02
Settings
Chain sequence(s) A: QPGGNRTESPEPNATATPAIPTILVTSVTSETPATSAPEAEGPQSGGLPPPPRAVPSSSSPQAQALTEDGRPCRFPFRYGGRMLHACTSEGSAHRKWCATTHNYDRDRAWGYCVEATPPPGGPAALDPCASGPCLNGGSCSNTQDPQSYHCSCPRAFTGKDCGTEKCFDETRYEYLEGGDRWARVRQGHVEQCECFGGRTWCEGTRHTACLSSPCLNGGTCHLIVATGTTVCACPPGFAGRLCNIEPDERCFLGNGTGYRGVASTSASGLSCLAWNSDLLYQELHVDSVGAAALLGLGPHAYCRNPDNDERPWCYVVKDSALSWEYCRLEACESLTRVQLSPDLLATLPEPASPGRQACGRRHKKRTFLRPR
B: IIGGSSSLPGSHPWLAAIYIGDSFCAGSLVHTCWVVSAAHCFSHSPPRDSVSVVLGQHFFNRTTDVTQTFGIEKYIPYTLYSVFNPSDHDLVLIRLKKKGDRCATRSQFVQPICLPEPGSTFPAGHKCQIAGWGHLDENVSGYSSSLREALVPLVADHKCSSPEVYGADISPNMLCAGYFDCKSDACQGDSGGPLACEKNGVAYLYGIISWGDGCGRLHKPGVYTRVANYVDWINDRIRPPRRLVAPS
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:05:39)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:44)
Show buried residues

Minimal score value
-3.7101
Maximal score value
3.3521
Average score
-0.6692
Total score value
-414.9064

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 -1.4888
2 P A -1.3705
3 G A -1.6493
4 G A -1.9839
5 N A -2.5766
6 R A -3.0628
7 T A -2.3981
8 E A -2.6123
9 S A -1.6866
10 P A -1.9500
11 E A -2.6381
12 P A -1.8427
13 N A -1.8863
14 A A -0.8573
15 T A -0.4239
16 A A -0.1984
17 T A 0.0592
18 P A 0.1921
19 A A 0.8845
20 I A 2.0625
21 P A 1.4914
22 T A 1.9082
23 I A 3.3521
24 L A 3.2810
25 V A 3.1800
26 T A 1.8916
27 S A 1.2192
28 V A 1.5768
29 T A 0.1418
30 S A -0.7254
31 E A -1.8363
32 T A -1.1549
33 P A -0.7792
34 A A -0.3691
35 T A -0.2371
36 S A -0.5175
37 A A -0.5434
38 P A -1.3565
39 E A -2.4838
40 A A -1.9146
41 E A -2.7835
42 G A -1.9991
43 P A -1.6371
44 Q A -2.0110
45 S A -1.0985
46 G A -0.7837
47 G A -0.3138
48 L A 0.9322
49 P A 0.0646
50 P A -0.5563
51 P A -0.8234
52 P A -1.0723
53 R A -1.5646
54 A A -0.1990
55 V A 0.9792
56 P A 0.1188
57 S A -0.0077
58 S A -0.3087
59 S A -1.0216
60 S A -0.9131
61 P A -1.3249
62 Q A -1.8565
63 A A -1.1217
64 Q A -1.6756
65 A A -0.8619
66 L A -0.7674
67 T A 0.0000
68 E A -2.4058
69 D A -2.7270
70 G A -1.8585
71 R A -2.0019
72 P A -1.4770
73 C A 0.0000
74 R A -1.5982
75 F A -0.6416
76 P A -0.3639
77 F A 0.0000
78 R A 0.0000
79 Y A -0.3311
80 G A -0.1722
81 G A -0.0556
82 R A -0.5070
83 M A 0.0000
84 L A 0.0000
85 H A -0.7891
86 A A 0.0000
87 C A -0.5884
88 T A 0.0000
89 S A -1.3051
90 E A -1.0582
91 G A -0.9085
92 S A -0.7497
93 A A -1.1587
94 H A -1.5091
95 R A -1.3419
96 K A -1.3197
97 W A 0.0000
98 C A 0.0000
99 A A 0.0000
100 T A -0.8485
101 T A -1.2195
102 H A -1.1685
103 N A 0.0000
104 Y A -1.1781
105 D A 0.0000
106 R A -1.9154
107 D A -2.0370
108 R A -2.2694
109 A A -1.0313
110 W A -0.2581
111 G A 0.0000
112 Y A -0.5884
113 C A 0.0000
114 V A 0.0144
115 E A -1.3349
116 A A -0.4338
117 T A -0.5670
118 P A -0.9772
119 P A -0.8554
120 P A -0.8451
121 G A -0.9730
122 G A -0.7554
123 P A -0.3220
124 A A 0.0353
125 A A -0.0414
126 L A 0.6345
127 D A -1.0685
128 P A -0.9146
129 C A -0.7116
130 A A -0.2429
131 S A -0.3694
132 G A -0.5099
133 P A -0.1917
134 C A -0.2992
135 L A 0.1824
136 N A -1.0913
137 G A -0.6985
138 G A -0.6421
139 S A -0.4361
140 C A -0.4022
141 S A -1.1263
142 N A -2.1391
143 T A -1.6549
144 Q A -1.8540
145 D A -1.7018
146 P A -1.6418
147 Q A -1.8365
148 S A -1.5537
149 Y A -1.3577
150 H A -0.8960
151 C A 0.0000
152 S A -0.6057
153 C A -0.5462
154 P A -0.6985
155 R A -0.6597
156 A A -0.7897
157 F A -1.2833
158 T A -1.3178
159 G A -1.2705
160 K A -1.3957
161 D A -0.9268
162 C A 0.0000
163 G A -1.1589
164 T A -1.7385
165 E A -2.5880
166 K A -1.7280
167 C A 0.0000
168 F A -0.4332
169 D A 0.0000
170 E A -1.6786
171 T A -1.1758
172 R A -0.6840
173 Y A -0.4524
174 E A 0.0000
175 Y A -0.1158
176 L A 0.0000
177 E A -2.1715
178 G A -1.8491
179 G A -1.3920
180 D A -2.2977
181 R A -2.6257
182 W A 0.0000
183 A A 0.0000
184 R A 0.0000
185 V A -1.2116
186 R A -2.0102
187 Q A -2.0510
188 G A -1.7292
189 H A -2.4537
190 V A 0.0000
191 E A -1.7480
192 Q A -1.6939
193 C A 0.0000
194 E A -1.9545
195 C A 0.0000
196 F A 0.0216
197 G A -0.9555
198 G A -1.4732
199 R A -1.7142
200 T A -0.5678
201 W A 0.0322
202 C A -1.0308
203 E A -2.1096
204 G A -2.1235
205 T A -1.7002
206 R A -1.8708
207 H A -1.1001
208 T A -0.0688
209 A A 0.4746
210 C A 0.6288
211 L A 1.4641
212 S A 0.4539
213 S A 0.0284
214 P A -0.1169
215 C A -0.3751
216 L A -0.1888
217 N A -1.0918
218 G A -0.8521
219 G A -0.5443
220 T A -0.2546
221 C A 0.0000
222 H A -0.0319
223 L A 0.3028
224 I A 0.0000
225 V A 0.9538
226 A A 0.2950
227 T A 0.0054
228 G A 0.0429
229 T A 0.0140
230 T A -0.1219
231 V A 0.0000
232 C A 0.0000
233 A A -0.5775
234 C A -0.4270
235 P A -0.3381
236 P A -0.3100
237 G A -0.9134
238 F A -0.3333
239 A A 0.0000
240 G A 0.0000
241 R A -0.9393
242 L A -0.1190
243 C A 0.0000
244 N A 0.0000
245 I A 0.0000
246 E A -1.3383
247 P A -1.6675
248 D A -2.6488
249 E A -2.3033
250 R A -2.7571
251 C A -1.5224
252 F A 0.0000
253 L A 0.7521
254 G A -0.4639
255 N A -1.5199
256 G A 0.0000
257 T A -1.0207
258 G A -0.0996
259 Y A 0.0000
260 R A -0.8453
261 G A 0.0000
262 V A -0.4735
263 A A -0.5782
264 S A -0.3031
265 T A -0.5758
266 S A 0.0000
267 A A -0.8310
268 S A -0.6786
269 G A -0.7596
270 L A -0.1660
271 S A -0.1921
272 C A 0.0000
273 L A 0.0740
274 A A -0.3195
275 W A 0.0000
276 N A -1.2993
277 S A -0.8811
278 D A -1.5455
279 L A -0.6054
280 L A 0.0000
281 Y A -0.3889
282 Q A 0.1459
283 E A 0.0000
284 L A -0.3560
285 H A -0.9383
286 V A -0.8404
287 D A -1.9035
288 S A -0.9222
289 V A -0.4343
290 G A -0.3848
291 A A 0.2913
292 A A 0.3233
293 A A 0.8947
294 L A 1.7345
295 L A 0.8426
296 G A 0.0000
297 L A 0.0000
298 G A -0.2922
299 P A -0.4360
300 H A 0.0000
301 A A 0.0000
302 Y A 0.0000
303 C A 0.0000
304 R A 0.0000
305 N A 0.0000
306 P A -0.5284
307 D A -1.8810
308 N A -2.3035
309 D A -2.4547
310 E A -2.9044
311 R A -2.2182
312 P A 0.0000
313 W A 0.0000
314 C A 0.0000
315 Y A 0.0000
316 V A 0.0000
317 V A -0.1332
318 K A -1.2176
319 D A -2.0319
320 S A -1.1313
321 A A 0.0000
322 L A 0.0000
323 S A 0.0000
324 W A 0.0000
325 E A 0.0000
326 Y A -0.7286
327 C A 0.0000
328 R A -2.1281
329 L A -1.8590
330 E A -2.1279
331 A A -0.9463
332 C A -0.6248
333 E A -0.6864
334 S A -0.7295
335 L A -0.1892
336 T A -0.2929
337 R A -0.1530
338 V A 0.9025
339 Q A -0.3491
340 L A 0.3086
341 S A -0.1971
342 P A -0.4847
343 D A -1.0483
344 L A 0.8899
345 L A 0.8286
346 A A 0.2003
347 T A 0.4616
348 L A 1.0546
349 P A -0.5085
350 E A -1.6716
351 P A -1.0805
352 A A -0.9104
353 S A -1.2178
354 P A -1.3469
355 G A -1.8540
356 R A -2.9753
357 Q A -2.5103
358 A A -1.4256
359 C A -0.9907
360 G A 0.0000
361 R A -2.7029
362 R A -1.7392
363 H A -1.9203
364 K A -1.8588
365 K A 0.0000
366 R A -0.1958
367 T A 0.1961
368 F A 0.9168
369 L A 0.2259
370 R A -1.6217
371 P A -1.5755
372 R A -2.2895
1 I B 0.0000
2 I B -0.6336
3 G B -0.8224
4 G B -0.7763
5 S B -0.4144
6 S B 0.0000
7 S B 0.0000
8 L B 0.0000
9 P B -0.0819
10 G B -0.3766
11 S B -0.7774
12 H B 0.0000
13 P B 0.0000
14 W B 0.0000
15 L B 0.0000
16 A B 0.0000
17 A B 0.0000
18 I B 0.0000
19 Y B -0.6293
20 I B 0.0000
21 G B -1.8150
22 D B -2.0564
23 S B -1.0970
24 F B 0.0000
25 C B 0.0000
26 A B 0.0000
27 G B 0.0000
28 S B 0.0000
29 L B 0.0000
30 V B 0.0848
31 H B -0.3366
32 T B -0.7705
33 C B 0.0000
34 W B 0.0000
35 V B 0.0000
36 V B 0.0000
37 S B 0.0000
38 A B 0.0000
39 A B 0.0000
40 H B -0.3887
41 C B 0.0000
42 F B 0.0000
43 S B -0.3624
44 H B -0.9983
45 S B -1.0570
46 P B 0.0000
47 P B -2.0519
48 R B -3.3534
49 D B -3.1595
50 S B -2.0498
51 V B 0.0000
52 S B -0.9816
53 V B 0.0000
54 V B 0.0000
55 L B 0.0000
56 G B -0.4097
57 Q B 0.0000
58 H B 0.0000
59 F B 0.0000
60 F B -0.5430
61 N B -1.5745
62 R B -1.6440
63 T B -1.1898
64 T B -1.3199
65 D B -1.6403
66 V B -0.5100
67 T B -0.5865
68 Q B -0.3807
69 T B -0.5399
70 F B 0.0000
71 G B -2.1816
72 I B 0.0000
73 E B -2.7333
74 K B -2.0297
75 Y B -0.5922
76 I B 0.1741
77 P B 0.3162
78 Y B 0.6578
79 T B 0.8203
80 L B 1.3797
81 Y B 1.0563
82 S B 1.2870
83 V B 1.9654
84 F B 2.0732
85 N B 0.1404
86 P B 0.1737
87 S B -0.5116
88 D B -0.5077
89 H B -0.3593
90 D B 0.0000
91 L B 0.0000
92 V B 0.0000
93 L B 0.0000
94 I B 0.0000
95 R B -1.3536
96 L B 0.0000
97 K B -3.2583
98 K B -3.7101
99 K B -3.5869
100 G B -2.9630
101 D B -3.4089
102 R B -3.1802
103 C B 0.0000
104 A B 0.0000
105 T B -1.2604
106 R B -2.0079
107 S B -1.0572
108 Q B -0.9225
109 F B -0.3630
110 V B 0.0000
111 Q B -1.2001
112 P B 0.0000
113 I B 0.0000
114 C B 0.0000
115 L B -0.3717
116 P B 0.0000
117 E B -2.3336
118 P B -1.9812
119 G B -1.5836
120 S B -1.1338
121 T B -0.5830
122 F B 0.0000
123 P B -0.5050
124 A B -0.6500
125 G B -0.7876
126 H B -0.8857
127 K B -0.9710
128 C B 0.0000
129 Q B 0.0000
130 I B 0.0000
131 A B 0.0000
132 G B 0.0000
133 W B 0.0000
134 G B 0.0000
135 H B 0.0000
136 L B -0.2224
137 D B -1.1052
138 E B -1.6234
139 N B -1.2813
140 V B 0.1243
141 S B -0.2748
142 G B -0.1980
143 Y B 0.3076
144 S B 0.0000
145 S B -0.3550
146 S B 0.0000
147 L B 0.0000
148 R B -0.5151
149 E B 0.0000
150 A B 0.0000
151 L B -0.0329
152 V B 0.0000
153 P B -0.4619
154 L B 0.0000
155 V B -0.7317
156 A B -1.3241
157 D B -2.1979
158 H B -2.1426
159 K B -2.1320
160 C B 0.0000
161 S B -1.7878
162 S B -1.7334
163 P B -1.6119
164 E B -2.3011
165 V B 0.0000
166 Y B 0.0000
167 G B -1.3412
168 A B -0.8473
169 D B -1.7905
170 I B -1.1516
171 S B -0.8587
172 P B -0.7563
173 N B -0.7020
174 M B 0.0000
175 L B 0.0000
176 C B 0.0000
177 A B 0.0000
178 G B 0.0000
179 Y B -0.7154
180 F B -0.8867
181 D B -1.9519
182 C B -1.3590
183 K B -2.0271
184 S B 0.0000
185 D B 0.0000
186 A B -0.3382
187 C B 0.0000
188 Q B -1.3458
189 G B 0.0000
190 D B 0.0000
191 S B -0.3174
192 G B 0.0000
193 G B 0.0000
194 P B 0.0000
195 L B 0.0000
196 A B 0.0000
197 C B 0.0000
198 E B -1.7052
199 K B -2.2832
200 N B -2.2217
201 G B -1.8986
202 V B -1.6885
203 A B 0.0000
204 Y B -0.4525
205 L B 0.0000
206 Y B 0.0000
207 G B 0.0000
208 I B 0.0000
209 I B 0.0000
210 S B 0.0000
211 W B -0.4439
212 G B -1.1776
213 D B -1.7739
214 G B -1.7254
215 C B -1.3229
216 G B -1.4719
217 R B -1.7957
218 L B -0.3547
219 H B -1.2734
220 K B -1.4790
221 P B 0.0000
222 G B 0.0000
223 V B 0.0000
224 Y B 0.0000
225 T B 0.0000
226 R B -0.7429
227 V B 0.0000
228 A B 0.0000
229 N B -1.8400
230 Y B 0.0000
231 V B 0.0000
232 D B -3.0319
233 W B -1.8251
234 I B 0.0000
235 N B -2.9899
236 D B -3.6334
237 R B -2.6305
238 I B 0.0000
239 R B -3.3341
240 P B -3.0341
241 P B -2.5779
242 R B -2.4939
243 R B -1.5378
244 L B 0.9248
245 V B 1.5948
246 A B 0.9280
247 P B 0.4103
248 S B -0.0311
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Laboratory of Theory of Biopolymers 2018