Project name: 7CB4

Status: done

Started: 2025-01-31 15:26:12
Settings
Chain sequence(s) A: KKKVALITTGGTIASRKTESGRLAAGAISGPELAEMCSLPEDVQIDVYPAFQLPSMHITFQHLLELKQTVERVFQDGSYDGVVVTHGTDTLEETAYFLDLTLQDERPVVVTGSQRAPEQQGTDAYTNIRHAVYTACSPDIKGAGTVVVFNERIFNARYVKKVHASNLQGFDVFGFGYLGIIDNDKVYVYQKPLKRDVHQLQRPLPEVDIVKCYLDGDGKFIRAAVREGAAGIVLEGVGRGQVPPNMVGDIEQALHQGVYIVITTSAEEGEVYTTYDYAGSSYDLAKKGVILGKDYDSKKARMKLAVLLASYEEGIKDKFCY
B: KKKVALITTGGTIASRKTESGRLAAGAISGPELAEMCSLPEDVQIDVYPAFQLPSMHITFQHLLELKQTVERVFQDGSYDGVVVTHGTDTLEETAYFLDLTLQDERPVVVTGSQRAPEQQGTDAYTNIRHAVYTACSPDIKGAGTVVVFNERIFNARYVKKVHASNLQGFDVFGFGYLGIIDNDKVYVYQKPLKRDVHQLQRPLPEVDIVKCYLDGDGKFIRAAVREGAAGIVLEGVGRGQVPPNMVGDIEQALHQGVYIVITTSAEEGEVYTTYDYAGSSYDLAKKGVILGKDYDSKKARMKLAVLLASYEEGIKDKFCY
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                                          (00:06:39)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:44)
Show buried residues

Minimal score value
-3.3537
Maximal score value
1.8076
Average score
-0.6244
Total score value
-400.8819

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
56 K A -2.6659
57 K A -2.2621
58 K A -1.6808
59 V A 0.0000
60 A A 0.0000
61 L A 0.0000
62 I A 0.0000
63 T A 0.0000
64 T A 0.0000
65 G A 0.0000
66 G A 0.0000
67 T A 0.0000
68 I A 0.0000
69 A A 0.0000
70 S A 0.0000
71 R A -2.0120
72 K A -3.0677
73 T A -2.2686
74 E A -2.5255
75 S A -1.7289
76 G A -1.9107
77 R A -1.8156
78 L A 0.0000
79 A A -1.0628
80 A A -0.5772
81 G A 0.0000
82 A A -0.5916
83 I A 0.0000
84 S A -0.5738
85 G A 0.0000
86 P A -0.7745
87 E A -1.2228
88 L A 0.0000
89 A A -0.9330
90 E A -1.9590
91 M A -1.0439
92 C A 0.0000
93 S A -0.8220
94 L A -0.9861
95 P A 0.0000
96 E A -2.6851
97 D A -3.1495
98 V A 0.0000
99 Q A -2.1090
100 I A -0.7051
101 D A -0.2079
102 V A 0.4353
103 Y A 0.6177
104 P A -0.0234
105 A A -0.3091
106 F A -0.5002
107 Q A -0.9722
108 L A -0.2344
109 P A 0.0000
110 S A 0.0000
111 M A 0.0000
112 H A -0.5100
113 I A 0.0000
114 T A -0.8943
115 F A 0.0000
116 Q A -1.7643
117 H A -1.5089
118 L A 0.0000
119 L A -1.4180
120 E A -2.3426
121 L A 0.0000
122 K A -1.6634
123 Q A -2.3648
124 T A 0.0000
125 V A 0.0000
126 E A -2.5662
127 R A -2.9124
128 V A 0.0000
129 F A 0.0000
130 Q A -2.5061
131 D A -2.0815
132 G A -1.3734
133 S A -1.1026
134 Y A 0.0000
135 D A -1.2070
136 G A 0.0000
137 V A 0.0000
138 V A 0.0000
139 V A 0.0000
140 T A 0.0000
141 H A 0.0000
142 G A 0.0000
143 T A 0.0000
144 D A 0.0000
145 T A 0.0000
146 L A 0.0000
147 E A 0.0000
148 E A 0.0000
149 T A 0.0000
150 A A 0.0000
151 Y A 0.0000
152 F A 0.0000
153 L A 0.0000
154 D A 0.0000
155 L A 0.0000
156 T A 0.0000
157 L A 0.0000
158 Q A -2.0359
159 D A -2.3701
160 E A -2.9116
161 R A -2.0465
162 P A 0.0000
163 V A 0.0000
164 V A 0.0000
165 V A 0.0000
166 T A 0.0000
167 G A 0.0000
168 S A 0.0000
169 Q A -0.6716
170 R A -1.5270
171 A A 0.0000
172 P A 0.0000
173 E A -2.9280
174 Q A -2.8670
175 Q A -2.3416
176 G A -1.5214
177 T A -1.3660
178 D A 0.0000
179 A A 0.0000
180 Y A -0.0435
181 T A -0.4119
182 N A 0.0000
183 I A 0.0000
184 R A -0.6569
185 H A 0.0000
186 A A 0.0000
187 V A 0.0000
188 Y A -0.3493
189 T A 0.0000
190 A A 0.0000
191 C A 0.0000
192 S A 0.0000
193 P A -1.4794
194 D A -2.0481
195 I A 0.0000
196 K A -2.6429
197 G A -2.2348
198 A A 0.0000
199 G A -1.5294
200 T A 0.0000
201 V A 0.0000
202 V A 0.0000
203 V A 0.0000
204 F A 0.0000
205 N A -1.3076
206 E A -2.2375
207 R A -1.2125
208 I A 0.0000
209 F A 0.0000
210 N A -0.1488
211 A A 0.0000
212 R A -0.5669
213 Y A -0.0172
214 V A 0.0000
215 K A -0.4070
216 K A 0.0000
217 V A -0.4920
218 H A -1.0471
219 A A 0.0000
220 S A -0.8487
221 N A -1.3597
222 L A -0.6635
223 Q A -0.9743
224 G A 0.0000
225 F A 0.0000
226 D A -0.3955
227 V A 0.0000
228 F A 0.4107
229 G A 0.4187
230 F A 1.7335
231 G A 0.7997
232 Y A 0.5619
233 L A 0.0000
234 G A 0.0000
235 I A -0.2507
236 I A 0.0000
237 D A -2.8022
238 N A -2.7735
239 D A -2.1764
240 K A -2.1859
241 V A -0.6811
242 Y A 0.7735
243 V A 0.5080
244 Y A 0.9739
245 Q A -0.6112
246 K A -1.4058
247 P A -0.5572
248 L A 0.1900
249 K A -1.4172
250 R A -1.1273
251 D A -0.7855
252 V A -0.5247
253 H A -0.7919
254 Q A -1.4905
255 L A -0.9762
256 Q A -1.8296
257 R A -1.2798
258 P A -1.1150
259 L A 0.0000
260 P A -1.1006
261 E A -2.1530
262 V A 0.0000
263 D A 0.0000
264 I A 0.0000
265 V A 0.0000
266 K A 0.0000
267 C A 0.0000
268 Y A 0.0000
269 L A 0.0000
270 D A -1.3481
271 G A 0.0000
272 D A -1.3767
273 G A 0.0000
274 K A 0.0000
275 F A 0.0000
276 I A 0.0000
277 R A -1.3031
278 A A -1.2966
279 A A 0.0000
280 V A -1.6173
281 R A -2.6580
282 E A -2.7429
283 G A -2.0062
284 A A 0.0000
285 A A -0.7367
286 G A 0.0000
287 I A 0.0000
288 V A 0.0000
289 L A 0.0000
290 E A 0.0000
291 G A 0.0000
292 V A 0.0000
293 G A 0.0000
294 R A -0.2747
295 G A 0.0000
296 Q A 0.0000
297 V A 0.0000
298 P A 0.0000
299 P A -0.9800
300 N A -1.7970
301 M A 0.0000
302 V A 0.0000
303 G A -1.5159
304 D A -1.5007
305 I A 0.0000
306 E A -2.0967
307 Q A -2.3040
308 A A 0.0000
309 L A -1.4811
310 H A -2.2315
311 Q A -2.0997
312 G A -1.2740
313 V A 0.0000
314 Y A -0.0486
315 I A 0.0000
316 V A 0.0000
317 I A 0.0000
318 T A 0.0000
319 T A 0.0000
320 S A -0.3650
321 A A -0.7057
322 E A -0.8792
323 E A -1.1240
324 G A -1.4740
325 E A -1.7802
326 V A 0.0000
327 Y A 0.7854
328 T A 0.1725
329 T A -0.0929
330 Y A 0.0000
331 D A -1.0532
332 Y A -0.0951
333 A A -0.2142
334 G A 0.0000
335 S A 0.0000
336 S A 0.0000
337 Y A -0.4017
338 D A -1.0090
339 L A 0.0000
340 A A -0.8117
341 K A -2.0595
342 K A -1.9335
343 G A -1.1752
344 V A 0.0000
345 I A 0.0000
346 L A 0.1168
347 G A 0.0000
348 K A -1.0741
349 D A -1.4574
350 Y A 0.0000
351 D A -0.8020
352 S A 0.0000
353 K A 0.0000
354 K A 0.0000
355 A A 0.0000
356 R A 0.0000
357 M A 0.0000
358 K A 0.0000
359 L A 0.0000
360 A A 0.0000
361 V A 0.0000
362 L A 0.0000
363 L A -0.7936
364 A A 0.0000
365 S A 0.0000
366 Y A -1.5224
367 E A -2.6405
368 E A -3.0466
369 G A -2.2910
370 I A 0.0000
371 K A -1.8987
372 D A -2.2157
373 K A -1.2802
374 F A 0.0000
375 C A -0.0031
376 Y A 0.6206
56 K B -2.9224
57 K B -2.0982
58 K B -1.6664
59 V B 0.0000
60 A B 0.0000
61 L B 0.0000
62 I B 0.0000
63 T B 0.0000
64 T B 0.0000
65 G B 0.0000
66 G B 0.0000
67 T B 0.0000
68 I B 0.0000
69 A B 0.0000
70 S B 0.0000
71 R B -2.0071
72 K B -3.0041
73 T B -2.2607
74 E B -2.5236
75 S B -1.7189
76 G B -2.0336
77 R B -1.8775
78 L B 0.0000
79 A B -1.0646
80 A B -0.5684
81 G B 0.0000
82 A B -0.6147
83 I B 0.0000
84 S B -0.5691
85 G B 0.0000
86 P B -0.7717
87 E B -1.1619
88 L B 0.0000
89 A B 0.0000
90 E B -1.9263
91 M B -0.9895
92 C B 0.0000
93 S B -0.6309
94 L B -0.8747
95 P B 0.0000
96 E B -2.9478
97 D B -3.3537
98 V B -2.4280
99 Q B -2.2061
100 I B -0.6797
101 D B -0.2759
102 V B 0.2543
103 Y B 0.3613
104 P B -0.1931
105 A B -0.3723
106 F B -0.5190
107 Q B -0.9673
108 L B -0.2152
109 P B 0.0000
110 S B 0.0000
111 M B 0.0000
112 H B -0.4971
113 I B 0.0000
114 T B -0.8677
115 F B 0.0000
116 Q B -1.7249
117 H B -1.4664
118 L B 0.0000
119 L B -1.3540
120 E B -2.2600
121 L B 0.0000
122 K B 0.0000
123 Q B -2.2716
124 T B 0.0000
125 V B 0.0000
126 E B -2.3461
127 R B -2.8551
128 V B 0.0000
129 F B 0.0000
130 Q B -2.5350
131 D B -2.2994
132 G B -1.4877
133 S B -1.1634
134 Y B 0.0000
135 D B -1.4150
136 G B 0.0000
137 V B 0.0000
138 V B 0.0000
139 V B 0.0000
140 T B 0.0000
141 H B 0.0000
142 G B 0.0000
143 T B 0.0000
144 D B 0.0000
145 T B 0.0000
146 L B 0.0000
147 E B 0.0000
148 E B 0.0000
149 T B 0.0000
150 A B 0.0000
151 Y B 0.0000
152 F B 0.0000
153 L B 0.0000
154 D B 0.0000
155 L B 0.0000
156 T B 0.0000
157 L B 0.0000
158 Q B -2.0728
159 D B -2.1868
160 E B -2.7841
161 R B -1.9499
162 P B 0.0000
163 V B 0.0000
164 V B 0.0000
165 V B 0.0000
166 T B 0.0000
167 G B 0.0000
168 S B 0.0000
169 Q B -0.6772
170 R B -1.4532
171 A B 0.0000
172 P B 0.0000
173 E B -2.7799
174 Q B -2.4291
175 Q B -2.1957
176 G B -1.4276
177 T B -1.2765
178 D B 0.0000
179 A B 0.0000
180 Y B 0.0256
181 T B -0.3446
182 N B 0.0000
183 I B 0.0000
184 R B -0.4408
185 H B 0.0000
186 A B 0.0000
187 V B 0.0000
188 Y B -0.2452
189 T B 0.0000
190 A B 0.0000
191 C B -0.5003
192 S B 0.0000
193 P B -1.4399
194 D B -1.9717
195 I B 0.0000
196 K B -2.4990
197 G B -2.2946
198 A B 0.0000
199 G B -1.4470
200 T B 0.0000
201 V B 0.0000
202 V B 0.0000
203 V B 0.0000
204 F B 0.0000
205 N B -1.2182
206 E B -2.1420
207 R B -1.0537
208 I B 0.0000
209 F B 0.0000
210 N B 0.0000
211 A B 0.0000
212 R B -0.1483
213 Y B 0.3928
214 V B 0.0000
215 K B -0.3299
216 K B 0.0000
217 V B -0.4607
218 H B -1.1054
219 A B 0.0000
220 S B -0.9617
221 N B -1.4164
222 L B -0.6771
223 Q B -0.9625
224 G B 0.0000
225 F B 0.0000
226 D B -0.2646
227 V B 0.0000
228 F B 0.4285
229 G B 0.4310
230 F B 1.8076
231 G B 0.9314
232 Y B 0.9158
233 L B 0.0000
234 G B 0.0000
235 I B -0.1690
236 I B 0.0000
237 D B -3.1103
238 N B -3.0294
239 D B -2.4844
240 K B -2.4265
241 V B -0.8424
242 Y B 0.6421
243 V B 0.5594
244 Y B 1.1722
245 Q B -0.1963
246 K B -1.2878
247 P B -0.4791
248 L B 0.2031
249 K B -1.4669
250 R B -1.3294
251 D B -0.8359
252 V B -0.6292
253 H B 0.0000
254 Q B -1.4995
255 L B -1.0221
256 Q B -1.8860
257 R B -1.3977
258 P B -1.1724
259 L B 0.0000
260 P B -1.1116
261 E B -2.1718
262 V B 0.0000
263 D B 0.0000
264 I B 0.0000
265 V B 0.0000
266 K B 0.0000
267 C B 0.0000
268 Y B 0.0000
269 L B 0.0000
270 D B -1.4226
271 G B 0.0000
272 D B -1.4422
273 G B 0.0000
274 K B 0.0000
275 F B 0.0000
276 I B 0.0000
277 R B -1.4167
278 A B 0.0000
279 A B 0.0000
280 V B -1.7655
281 R B -2.7567
282 E B -2.9039
283 G B -2.0312
284 A B 0.0000
285 A B -0.8420
286 G B 0.0000
287 I B 0.0000
288 V B 0.0000
289 L B 0.0000
290 E B 0.0000
291 G B 0.0000
292 V B 0.0000
293 G B 0.0000
294 R B -0.2539
295 G B 0.0000
296 Q B 0.0000
297 V B 0.0000
298 P B 0.0000
299 P B -0.9906
300 N B -1.8247
301 M B 0.0000
302 V B 0.0000
303 G B -1.5885
304 D B -1.6760
305 I B 0.0000
306 E B -2.3471
307 Q B -2.5097
308 A B 0.0000
309 L B -1.5631
310 H B -2.3119
311 Q B -2.1252
312 G B -1.2614
313 V B 0.0000
314 Y B -0.0180
315 I B 0.0000
316 V B 0.0000
317 I B 0.0000
318 T B 0.0000
319 T B 0.0000
320 S B -0.3718
321 A B -0.6393
322 E B -0.8307
323 E B -1.0466
324 G B -1.3647
325 E B -1.5473
326 V B 0.0000
327 Y B 0.7462
328 T B 0.2304
329 T B -0.1052
330 Y B 0.0000
331 D B -1.2021
332 Y B -0.1693
333 A B -0.2351
334 G B 0.0000
335 S B 0.0000
336 S B 0.0000
337 Y B -0.3971
338 D B -0.9271
339 L B 0.0000
340 A B -0.8172
341 K B -2.0863
342 K B -2.0495
343 G B -1.2433
344 V B 0.0000
345 I B 0.0000
346 L B 0.0335
347 G B 0.0000
348 K B -1.7382
349 D B -1.5275
350 Y B -0.9559
351 D B -0.9019
352 S B 0.0000
353 K B 0.0000
354 K B 0.0000
355 A B 0.0000
356 R B 0.0000
357 M B 0.0000
358 K B 0.0000
359 L B 0.0000
360 A B 0.0000
361 V B 0.0000
362 L B 0.0000
363 L B -0.8207
364 A B 0.0000
365 S B 0.0000
366 Y B -1.5509
367 E B -2.6793
368 E B -3.0905
369 G B -2.3627
370 I B 0.0000
371 K B -1.7509
372 D B -2.0345
373 K B -0.9352
374 F B 0.0000
375 C B 0.2939
376 Y B 0.8737
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Laboratory of Theory of Biopolymers 2018