Project name: PKARIbFLwithCa

Status: done

Started: 2024-04-25 15:16:31
Settings
Chain sequence(s) A: GSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF
B: SLKGCELYVQLHGIQQVLKDCIVHLCISKPERPMKFLREHFEKLEKESPTPPNPVVKARRRRGGVSAEVYTEEDAVSYVRKVIPKDYKTMTALAKAISKNVLFAHLDDNERSDIFDAMFPVTHIAGETVIQQGNEGDNFYVVDQGEVDVYVNGEWVTNISEGGSFGELALIYGTPRAATVKAKTDLKLWGIDRDSYRRILMGSTLRKRKMYEEFLSKVSILESLEKWERLTVADALEPVQFEDGEKIVVQGEPGDDFYIITEGTASVLQRRSPNEEYVEVGRLGPSDYFGEIALLLNRPRAATVVARGPLKCVKLDRPRFERVLGPCSEILKRNIQRYNSFISLT
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                                        (00:00:02)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:16:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:16:10)
Show buried residues

Minimal score value
-4.1691
Maximal score value
2.6583
Average score
-0.8718
Total score value
-598.9001

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
9 G A -1.3253
10 S A -2.1616
11 E A -3.0685
12 Q A -3.0814
13 E A -3.8178
14 S A -2.3901
15 V A -1.6920
16 K A -3.1329
17 E A -3.0656
18 F A -1.5073
19 L A -1.4842
20 A A -2.2690
21 K A -3.2095
22 A A -2.2593
23 K A -2.8523
24 E A -3.8065
25 D A -3.9729
26 F A 0.0000
27 L A -2.4671
28 K A -3.6182
29 K A -3.2253
30 W A -2.3885
31 E A -2.6661
32 T A -1.9998
33 P A -1.8280
34 S A -1.0728
35 Q A -1.5409
36 N A -1.7385
37 T A -1.0343
38 A A -1.2608
39 Q A -1.8937
40 L A 0.0000
41 D A -2.9508
42 Q A -3.2652
43 F A 0.0000
44 D A -3.4695
45 R A -2.3328
46 I A -1.5137
47 K A -3.0130
48 T A 0.0000
49 L A 0.0000
50 G A -1.3550
51 T A -0.6562
52 G A -0.7167
53 S A -0.2574
54 F A -0.0141
55 G A -0.3703
56 R A -0.3993
57 V A -0.2281
58 M A 0.0000
59 L A 0.0000
60 V A 0.0000
61 K A -3.0919
62 H A -3.4324
63 K A -4.1691
64 E A -3.3028
65 S A -2.3031
66 G A -2.5699
67 N A -2.3985
68 H A -1.6316
69 Y A 0.0000
70 A A 0.0000
71 M A 0.0000
72 K A -0.1133
73 I A -0.0165
74 L A 0.0000
75 D A -1.0158
76 K A 0.0000
77 Q A -1.2648
78 K A -1.4503
79 V A 0.0000
80 V A -1.2303
81 K A -2.0256
82 L A -1.1048
83 K A -2.0961
84 Q A 0.0000
85 I A -0.9080
86 E A -1.2439
87 H A 0.0000
88 T A 0.0000
89 L A -0.8465
90 N A -0.7997
91 E A 0.0000
92 K A 0.0000
93 R A -1.5980
94 I A 0.0000
95 L A -0.8228
96 Q A -1.0773
97 A A 0.0000
98 V A -1.2241
99 N A -1.8391
100 F A 0.0000
101 P A -0.7065
102 F A 0.0000
103 L A 0.0000
104 V A 0.0000
105 K A -2.0187
106 L A -1.0161
107 E A -0.9487
108 F A -0.5983
109 S A 0.0000
110 F A 0.0000
111 K A -1.2735
112 D A -1.4043
113 N A -1.5131
114 S A 0.0000
115 N A 0.0000
116 L A 0.0000
117 Y A 0.0000
118 M A 0.0000
119 V A 0.0000
120 M A -0.6301
121 E A -0.9406
122 Y A -0.4927
123 V A 0.0000
124 A A 0.0000
125 G A -0.5484
126 G A 0.0000
127 E A 0.0000
128 M A 0.0000
129 F A 0.0000
130 S A -1.1932
131 H A -0.7520
132 L A 0.0000
133 R A -1.8929
134 R A -2.2084
135 I A -0.9077
136 G A -1.2696
137 R A -0.7298
138 F A 0.0000
139 S A -0.7112
140 E A -0.8374
141 P A -0.8505
142 H A -0.8942
143 A A 0.0000
144 R A -0.6923
145 F A 0.0000
146 Y A 0.0000
147 A A 0.0000
148 A A 0.0000
149 Q A 0.0000
150 I A 0.0000
151 V A 0.0000
152 L A 0.2754
153 T A 0.0000
154 F A 0.0000
155 E A -0.5427
156 Y A 0.0000
157 L A 0.0000
158 H A 0.0000
159 S A -0.4403
160 L A 0.0000
161 D A -1.2589
162 L A 0.0000
163 I A 0.0000
164 Y A 0.0000
165 R A 0.0000
166 D A 0.0000
167 L A 0.0000
168 K A 0.0000
169 P A 0.0000
170 E A -0.5491
171 N A 0.0000
172 L A 0.0000
173 L A 0.0000
174 I A 0.0000
175 D A -0.8236
176 Q A -1.6155
177 Q A -1.8534
178 G A 0.0000
179 Y A 0.0000
180 I A 0.0000
181 Q A 0.0000
182 V A 0.0000
183 T A -0.4506
184 D A -0.5791
185 F A 0.0000
186 G A -0.3337
187 F A 0.0000
188 A A 0.0000
189 K A -1.1097
190 R A -1.5263
191 V A -1.5452
192 K A -2.1485
193 G A -1.3799
194 R A -1.4543
195 T A 0.0000
196 W A 0.0000
197 T A 0.0000
198 L A 0.0000
199 C A 0.0000
200 G A 0.0000
201 T A 0.0000
202 P A 0.2191
203 E A 0.0000
204 Y A 0.0000
205 L A 0.0000
206 A A 0.0000
207 P A 0.0000
208 E A -0.0805
209 I A 0.0000
210 I A 0.0000
211 L A 0.1268
212 S A 0.0000
213 K A -0.3922
214 G A 0.0000
215 Y A 0.0000
216 N A -1.2353
217 K A -1.5345
218 A A 0.0000
219 V A 0.0000
220 D A 0.0000
221 W A 0.0000
222 W A 0.0000
223 A A 0.0000
224 L A 0.0000
225 G A 0.0000
226 V A 0.0000
227 L A 0.0000
228 I A 0.0000
229 Y A 0.0000
230 E A 0.0000
231 M A 0.0000
232 A A 0.0000
233 A A 0.0000
234 G A -0.4295
235 Y A 0.0000
236 P A 0.0000
237 P A -0.1712
238 F A 0.0000
239 F A 0.7506
240 A A -0.9090
241 D A -2.1672
242 Q A -1.9918
243 P A -1.2549
244 I A -1.2831
245 Q A -1.7791
246 I A 0.0000
247 Y A 0.0000
248 E A -2.2401
249 K A -1.6979
250 I A 0.0000
251 V A -0.7067
252 S A -1.0035
253 G A -1.3509
254 K A -1.9351
255 V A -1.2066
256 R A -1.7637
257 F A -0.8781
258 P A 0.0000
259 S A -0.3104
260 H A -0.3432
261 F A 0.0000
262 S A -0.8344
263 S A -1.1245
264 D A -1.8456
265 L A 0.0000
266 K A -1.6837
267 D A -2.4716
268 L A 0.0000
269 L A 0.0000
270 R A -2.6646
271 N A -1.9054
272 L A 0.0000
273 L A -0.8458
274 Q A -1.0375
275 V A -0.2300
276 D A -0.6470
277 L A -0.4785
278 T A 0.0000
279 K A -1.9083
280 R A 0.0000
281 F A -1.0292
282 G A 0.0000
283 N A -1.3831
284 L A -1.8669
285 K A -2.5708
286 N A -1.9517
287 G A -1.4720
288 V A 0.0000
289 N A -2.2872
290 D A -1.9430
291 I A 0.0000
292 K A -1.8316
293 N A -2.3415
294 H A 0.0000
295 K A -2.3897
296 W A 0.0000
297 F A 0.0000
298 A A -1.2167
299 T A -0.7932
300 T A -0.9637
301 D A -1.1709
302 W A 0.1819
303 I A 1.0677
304 A A 0.0000
305 I A 0.0000
306 Y A -0.0697
307 Q A -1.1855
308 R A -1.7355
309 K A -2.4685
310 V A -1.6542
311 E A -2.0839
312 A A 0.0000
313 P A -0.3701
314 F A 0.1314
315 I A 0.3165
316 P A 0.0000
317 K A -1.6862
318 F A -1.0362
319 K A -2.0035
320 G A -1.2130
321 P A -0.9710
322 G A -1.0114
323 D A -0.9597
324 T A -1.1695
325 S A -1.2641
326 N A -1.0236
327 F A -1.1316
328 D A -2.4837
329 D A -3.2381
330 Y A -2.7617
331 E A -3.5116
332 E A -3.8234
333 E A -4.0417
334 E A -3.6851
335 I A -2.0881
336 R A -2.0428
337 V A -0.2440
338 S A -0.0998
339 I A 0.8487
340 N A -1.5316
341 E A -2.6821
342 K A -2.6208
343 C A -1.9705
344 G A -2.5355
345 K A -2.6084
346 E A -1.8185
347 F A 0.0000
348 T A -1.9281
349 E A -2.4259
350 F A 0.0000
12 S B 0.0802
13 L B 0.5922
14 K B -1.0535
15 G B -0.6871
16 C B -0.0931
17 E B -0.5319
18 L B 1.6225
19 Y B 2.3093
20 V B 2.3977
21 Q B 0.9585
22 L B 1.7894
23 H B 0.3628
24 G B 0.8442
25 I B 0.8956
26 Q B -0.4758
27 Q B 0.1317
28 V B 1.8344
29 L B 1.1745
30 K B -1.1462
31 D B -1.2942
32 C B 0.7281
33 I B 2.6583
34 V B 2.4340
35 H B 0.5135
36 L B 0.4362
37 C B 0.0000
38 I B -0.9531
39 S B -1.1552
40 K B -2.5061
41 P B -2.1390
42 E B -2.6084
43 R B -1.8059
44 P B -0.9764
45 M B -0.0540
46 K B -1.6549
47 F B -0.3849
48 L B -0.3257
49 R B -2.1003
50 E B -3.0707
51 H B -1.8208
52 F B -0.1850
53 E B -2.2575
54 K B -2.2104
55 L B -0.5613
56 E B -1.5351
57 K B -2.7799
58 E B -2.3712
81 S B -0.4250
82 P B -0.4518
83 T B -0.5827
84 P B -0.8175
85 P B -1.0667
86 N B -0.9237
87 P B 0.1827
88 V B 1.6682
89 V B 1.0633
90 K B -1.8074
91 A B -1.6255
92 R B -3.4872
93 R B -3.3839
94 R B -2.3832
95 R B -1.5083
96 G B -0.8741
97 G B 0.0000
98 V B 0.6508
99 S B 0.0000
100 A B 0.0000
101 E B -0.8948
102 V B -0.3739
103 Y B 0.0000
104 T B -1.3740
105 E B -2.4256
106 E B -2.3146
107 D B -1.3880
108 A B 0.0000
109 V B 0.4444
110 S B 0.0492
111 Y B 0.6895
112 V B 1.5712
113 R B 0.0095
114 K B -0.2978
115 V B 1.0914
116 I B 0.4740
117 P B -0.0778
118 K B -0.9713
119 D B -1.8321
120 Y B -0.3986
121 K B -1.6604
122 T B -1.0001
123 M B -0.6783
124 T B -0.7134
125 A B -0.8129
126 L B 0.0000
127 A B -1.0919
128 K B -2.0856
129 A B -1.5805
130 I B 0.0000
131 S B -1.6428
132 K B -2.1204
133 N B -1.4913
134 V B 0.0000
135 L B 0.0000
136 F B 0.0000
137 A B -0.6155
138 H B -0.5436
139 L B 0.0000
140 D B -1.6813
141 D B -2.7322
142 N B -2.1172
143 E B 0.0000
144 R B -1.5957
145 S B -1.1070
146 D B -1.0393
147 I B 0.0000
148 F B 0.0000
149 D B -0.0211
150 A B 0.0000
151 M B 0.0000
152 F B 0.3979
153 P B -0.1099
154 V B -0.2401
155 T B -0.6744
156 H B -0.3088
157 I B 0.3080
158 A B -0.8238
159 G B -1.0666
160 E B -0.9077
161 T B -0.7636
162 V B -0.1701
163 I B -1.3808
164 Q B -2.0773
165 Q B -2.1495
166 G B -2.0729
167 N B -2.9237
168 E B -3.2684
169 G B 0.0000
170 D B -2.7611
171 N B -1.5427
172 F B 0.0000
173 Y B 0.0289
174 V B 0.0000
175 V B 0.0000
176 D B -2.0629
177 Q B -2.9386
178 G B -2.3146
179 E B -2.3053
180 V B 0.0000
181 D B -0.3026
182 V B 0.3657
183 Y B -0.0691
184 V B -0.3776
185 N B -1.6270
186 G B -1.5554
187 E B -1.3448
188 W B 0.7012
189 V B 1.4383
190 T B 0.7648
191 N B -0.0742
192 I B -0.4617
193 S B -1.6441
194 E B -2.8633
195 G B -2.0114
196 G B -1.0219
197 S B -0.3406
198 F B 0.1661
199 G B -0.2878
200 E B -0.3088
201 L B -0.3500
202 A B 0.0000
203 L B 0.0000
204 I B 0.0000
205 Y B 0.0000
206 G B -1.4405
207 T B -1.3320
208 P B -2.1609
209 R B 0.0000
210 A B -1.0554
211 A B -0.7424
212 T B -1.2031
213 V B 0.0000
214 K B -1.0430
215 A B 0.0000
216 K B -1.6933
217 T B -1.6297
218 D B -1.7938
219 L B 0.0000
220 K B -2.1180
221 L B 0.0000
222 W B 0.0000
223 G B 0.0000
224 I B 0.0000
225 D B -1.0850
226 R B 0.0000
227 D B -1.0928
228 S B -0.6136
229 Y B 0.0000
230 R B 0.0000
231 R B -0.2204
232 I B 0.0000
233 L B 0.0000
234 M B 0.0000
235 G B -0.8313
236 S B -0.9965
237 T B 0.0000
238 L B 0.0000
239 R B -2.3085
240 K B -2.2584
241 R B -2.0221
242 K B -2.5148
243 M B -1.7747
244 Y B 0.0000
245 E B -2.4391
246 E B -2.7690
247 F B -1.8006
248 L B 0.0000
249 S B -2.5053
250 K B -2.6129
251 V B 0.0000
252 S B -1.1063
253 I B 0.0000
254 L B 0.0000
255 E B -2.5157
256 S B -2.4199
257 L B 0.0000
258 E B -2.3615
259 K B -2.2339
260 W B -0.8860
261 E B -1.1567
262 R B -1.8155
263 L B 0.0000
264 T B -0.6771
265 V B 0.0000
266 A B 0.0000
267 D B -1.2081
268 A B 0.0000
269 L B -0.9893
270 E B -1.7044
271 P B -0.9038
272 V B -0.0515
273 Q B -1.3155
274 F B -2.1905
275 E B -3.7630
276 D B -3.8848
277 G B -2.9207
278 E B -3.1071
279 K B -2.1075
280 I B -0.5174
281 V B 0.0000
282 V B -0.1740
283 Q B -0.8817
284 G B -1.6221
285 E B -1.9957
286 P B -2.0952
287 G B 0.0000
288 D B -1.7540
289 D B -1.2740
290 F B 0.0000
291 Y B 0.0000
292 I B 0.0000
293 I B 0.0000
294 T B -1.1267
295 E B -1.8240
296 G B -1.7737
297 T B -1.6957
298 A B 0.0000
299 S B 0.0000
300 V B -0.4817
301 L B -0.3824
302 Q B -1.0357
303 R B -2.5388
304 R B -2.6286
305 S B -2.3208
306 P B -2.1224
307 N B -2.7293
308 E B -3.2655
309 E B -2.8837
310 Y B -1.2280
311 V B -0.2505
312 E B -0.6862
313 V B 0.7517
314 G B -0.5289
315 R B -2.0291
316 L B -1.1022
317 G B -1.2007
318 P B -1.1447
319 S B -1.1262
320 D B -1.3150
321 Y B -0.3317
322 F B 0.0819
323 G B -0.3498
324 E B -0.1341
325 I B 0.0270
326 A B 0.0000
327 L B 0.0000
328 L B -0.2957
329 L B -0.4605
330 N B -1.9988
331 R B -2.7542
332 P B -2.2102
333 R B -1.5734
334 A B -0.9395
335 A B -0.4659
336 T B 0.0000
337 V B 0.0000
338 V B 0.0000
339 A B 0.0000
340 R B -3.3252
341 G B 0.0000
342 P B -2.5365
343 L B 0.0000
344 K B -1.3059
345 C B 0.0000
346 V B 0.0000
347 K B -0.7936
348 L B 0.0000
349 D B -1.2778
350 R B -1.3835
351 P B -1.1950
352 R B -1.5452
353 F B 0.0000
354 E B -1.9685
355 R B -2.8713
356 V B 0.0000
357 L B -1.2923
358 G B -1.6607
359 P B -1.3310
360 C B 0.0000
361 S B -1.4510
362 E B -2.5568
363 I B 0.0000
364 L B 0.0000
365 K B -2.6795
366 R B -3.0585
367 N B -2.0567
368 I B -0.3499
369 Q B -1.2070
370 R B -1.1470
371 Y B -0.9982
372 N B -0.1975
373 S B 0.3925
374 F B 1.0321
375 I B 1.6608
376 S B 0.9831
377 L B 1.8217
378 T B 0.9931
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Laboratory of Theory of Biopolymers 2018