Project name: Asparaginase- 7CB4

Status: done

Started: 2024-07-04 19:10:25
Settings
Chain sequence(s) A: KKKVALITTGGTIASRKTRLAAGAISGPELAEMCSLPEDVQIDVYPAFQLPSMHITFQHLLELKQTVERVFQDGSYDGVVVTHGTDTLEETAYFLDLTLQDERPVVVTGSQRAPEQQGTDAYTNIRHAVYTACSPDIKGAGTVVVFNERIFNARYVKKVHASNLQGFDVFGFGYLGIIDNDKVYVYQKPLKRDVHQLQRPLPEVDIVKCYLDGDGKFIRAAVREGAAGIVLEGVGRGQVPPNMVGDIEQALHQGVYIVITTSAEEGEVYTTYDYAGSSYDLAKKGVILGKDYDSKKARMKLAVLLASYEEGIKDKFCY
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                                          (00:07:42)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:48)
Show buried residues

Minimal score value
-3.4143
Maximal score value
1.7869
Average score
-0.6633
Total score value
-423.8504

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
2 K B -2.8822
3 K B -2.3000
4 K B -1.4608
5 V B 0.0000
6 A B 0.0000
7 L B 0.0000
8 I B 0.0000
9 T B 0.0000
10 T B 0.0000
11 G B 0.0000
12 G B 0.0000
13 T B 0.0000
14 I B 0.0000
15 A B 0.0000
16 S B 0.0000
17 R B -1.9399
18 K B -3.0467
19 T B -2.2838
20 E B -2.4122
21 S B -1.7922
22 G B -1.8805
23 R B -1.8320
24 L B -1.5489
25 A B -1.0650
26 A B -0.6148
27 G B 0.0000
28 A B -0.6281
29 I B 0.0000
30 S B -0.5851
31 G B 0.0000
32 P B -0.8142
33 E B -1.1998
34 L B 0.0000
35 A B -0.8894
36 E B -1.9081
37 M B -0.9056
38 C B -0.4161
39 S B -0.5904
40 L B -0.7708
41 P B 0.0000
42 E B -2.9104
43 D B -3.2805
44 V B -2.2025
45 Q B -1.6652
46 I B -0.4566
47 D B -0.2314
48 V B 0.2548
49 Y B 0.2014
50 P B -0.1785
51 A B -0.3717
52 F B -0.5241
53 Q B -1.0143
54 L B -0.2791
55 P B 0.0000
56 S B 0.0000
57 M B 0.0000
58 H B -0.5208
59 I B 0.0000
60 T B -0.8643
61 F B 0.0000
62 Q B -1.7346
63 H B -1.4217
64 L B 0.0000
65 L B -1.1983
66 E B -2.0512
67 L B 0.0000
68 K B 0.0000
69 Q B -1.6954
70 T B 0.0000
71 V B 0.0000
72 E B -2.3702
73 R B -2.7471
74 V B 0.0000
75 F B 0.0000
76 Q B -2.6011
77 D B -2.2724
78 G B -1.4543
79 S B -1.1511
80 Y B 0.0000
81 D B -1.5076
82 G B 0.0000
83 V B 0.0000
84 V B 0.0000
85 V B 0.0000
86 T B 0.0000
87 H B 0.0000
88 G B 0.0000
89 T B 0.0000
90 D B -0.2856
91 T B 0.0000
92 L B 0.0000
93 E B 0.0000
94 E B 0.0000
95 T B 0.0000
96 A B 0.0000
97 Y B 0.0000
98 F B 0.0000
99 L B 0.0000
100 D B 0.0000
101 L B 0.0000
102 T B 0.0000
103 L B 0.0000
104 Q B -2.1971
105 D B -2.3478
106 E B -2.8565
107 R B -1.9861
108 P B 0.0000
109 V B 0.0000
110 V B 0.0000
111 V B 0.0000
112 T B 0.0000
113 G B 0.0000
114 S B 0.0000
115 Q B -0.6875
116 R B -1.5423
117 A B 0.0000
118 P B 0.0000
119 E B -2.9511
120 Q B -2.8604
121 Q B -2.3440
122 G B -1.5755
123 T B -1.4188
124 D B 0.0000
125 A B 0.0000
126 Y B 0.0733
127 T B -0.3142
128 N B 0.0000
129 I B 0.0000
130 R B -0.4359
131 H B 0.0000
132 A B 0.0000
133 V B 0.0000
134 Y B -0.2906
135 T B 0.0000
136 A B 0.0000
137 C B -0.7218
138 S B -0.9452
139 P B -1.4679
140 D B -1.9979
141 I B 0.0000
142 K B -2.5243
143 G B -2.1819
144 A B 0.0000
145 G B -1.4613
146 T B 0.0000
147 V B 0.0000
148 V B 0.0000
149 V B 0.0000
150 F B 0.0000
151 N B -1.1191
152 E B -1.9735
153 R B -0.9680
154 I B 0.0000
155 F B 0.0000
156 N B 0.0000
157 A B 0.0000
158 R B -0.2085
159 Y B 0.3317
160 V B 0.0000
161 K B -0.3793
162 K B 0.0000
163 V B -0.4714
164 H B -1.0628
165 A B 0.0000
166 S B -0.8776
167 N B -1.3052
168 L B -0.6071
169 Q B -0.9121
170 G B 0.0000
171 F B 0.0000
172 D B -0.3600
173 V B 0.0000
174 F B 0.3808
175 G B 0.4298
176 F B 1.7869
177 G B 0.9021
178 Y B 0.8445
179 L B 0.0000
180 G B 0.0000
181 I B -0.1047
182 I B 0.0000
183 D B -2.8211
184 N B -2.9246
185 D B -2.4554
186 K B -2.3766
187 V B -0.7893
188 Y B 0.6906
189 V B 0.5311
190 Y B 1.1331
191 Q B -0.2686
192 K B -1.2746
193 P B -0.4352
194 L B 0.2166
195 K B -1.5142
196 R B -1.4598
197 D B -1.1747
198 V B -0.8015
199 H B 0.0000
200 Q B -1.5011
201 L B -0.9978
202 Q B -1.8763
203 R B -1.3815
204 P B -1.1654
205 L B 0.0000
206 P B -1.1278
207 E B -2.2095
208 V B 0.0000
209 D B 0.0000
210 I B 0.0000
211 V B 0.0000
212 K B 0.0000
213 C B 0.0000
214 Y B 0.0000
215 L B 0.0000
216 D B -1.3760
217 G B 0.0000
218 D B -1.5760
219 G B 0.0000
220 K B 0.0000
221 F B 0.0000
222 I B 0.0000
223 R B -1.4987
224 A B -1.6932
225 A B 0.0000
226 V B -1.9260
227 R B -2.9000
228 E B -3.1702
229 G B -2.1926
230 A B 0.0000
231 A B -0.9377
232 G B 0.0000
233 I B 0.0000
234 V B 0.0000
235 L B 0.0000
236 E B 0.0000
237 G B 0.0000
238 V B 0.0000
239 G B 0.0000
240 R B -0.2604
241 G B 0.0000
242 Q B 0.0000
243 V B 0.0000
244 P B 0.0000
245 P B -0.9811
246 N B -1.8118
247 M B 0.0000
248 V B -1.1236
249 G B -1.3812
250 D B -1.5477
251 I B 0.0000
252 E B -2.1302
253 Q B -2.4490
254 A B 0.0000
255 L B -1.5943
256 H B -2.3510
257 Q B -2.1678
258 G B -1.3221
259 V B 0.0000
260 Y B -0.1186
261 I B 0.0000
262 V B 0.0000
263 I B 0.0000
264 T B 0.0000
265 T B 0.0000
266 S B -0.4226
267 A B 0.0000
268 E B -0.8871
269 E B -1.1346
270 G B -1.4193
271 E B -1.6135
272 V B 0.0000
273 Y B 0.7489
274 T B -0.0305
275 T B -0.4767
276 Y B 0.0000
277 D B -1.3335
278 Y B -0.2550
279 A B -0.2706
280 G B 0.0000
281 S B 0.0000
282 S B 0.0000
283 Y B -0.5969
284 D B -1.0007
285 L B 0.0000
286 A B -0.8596
287 K B -2.1086
288 K B -1.9075
289 G B -1.2720
290 V B 0.0000
291 I B 0.0000
292 L B -0.0380
293 G B 0.0000
294 K B -1.4963
295 D B -1.4889
296 Y B -0.8889
297 D B -0.9754
298 S B 0.0000
299 K B 0.0000
300 K B 0.0000
301 A B 0.0000
302 R B 0.0000
303 M B 0.0000
304 K B 0.0000
305 L B 0.0000
306 A B 0.0000
307 V B 0.0000
308 L B 0.0000
309 L B -0.8654
310 A B 0.0000
311 S B 0.0000
312 Y B -1.6016
313 E B -2.6737
314 E B -3.0830
315 G B -2.3224
316 I B 0.0000
317 K B -2.1451
318 D B -2.4326
319 K B -1.4817
320 F B 0.0000
321 C B -0.1545
322 Y B 0.6181
2 K A -2.6765
3 K A -2.2081
4 K A -1.7716
5 V A 0.0000
6 A A 0.0000
7 L A 0.0000
8 I A 0.0000
9 T A 0.0000
10 T A 0.0000
11 G A 0.0000
12 G A 0.0000
13 T A 0.0000
14 I A 0.0000
15 A A 0.0000
16 S A 0.0000
17 R A -2.4680
18 K A -3.1205
19 T A -1.7657
23 R A -2.5448
24 L A 0.0000
25 A A -1.3454
26 A A -0.7847
27 G A -0.3146
28 A A -0.7428
29 I A 0.0000
30 S A -0.8106
31 G A 0.0000
32 P A -1.3241
33 E A -2.1713
34 L A 0.0000
35 A A 0.0000
36 E A -2.1270
37 M A -1.0289
38 C A -0.4185
39 S A -0.4627
40 L A -0.7125
41 P A 0.0000
42 E A -2.7140
43 D A -3.3401
44 V A -2.4098
45 Q A -2.2648
46 I A -0.8320
47 D A -0.3664
48 V A 0.0278
49 Y A 0.3325
50 P A -0.0583
51 A A -0.3256
52 F A -0.1714
53 Q A -0.3472
54 L A 0.0238
55 P A 0.0000
56 S A 0.0000
57 M A 0.0000
58 H A -0.4354
59 I A 0.0000
60 T A -0.7583
61 F A -1.0224
62 Q A -1.6059
63 H A -1.3653
64 L A 0.0000
65 L A -1.3173
66 E A -2.0502
67 L A 0.0000
68 K A -1.6655
69 Q A -2.4124
70 T A 0.0000
71 V A 0.0000
72 E A -2.7169
73 R A -3.0096
74 V A 0.0000
75 F A 0.0000
76 Q A -2.6711
77 D A -2.4107
78 G A -1.5416
79 S A -1.2030
80 Y A 0.0000
81 D A -1.2415
82 G A 0.0000
83 V A 0.0000
84 V A 0.0000
85 V A 0.0000
86 T A 0.0000
87 H A 0.0000
88 G A 0.0000
89 T A 0.0000
90 D A -0.2695
91 T A 0.0000
92 L A 0.0000
93 E A 0.0000
94 E A 0.0000
95 T A 0.0000
96 A A 0.0000
97 Y A 0.0000
98 F A 0.0000
99 L A 0.0000
100 D A 0.0000
101 L A 0.0000
102 T A 0.0000
103 L A 0.0000
104 Q A -2.1557
105 D A -2.5517
106 E A -2.9606
107 R A -2.0798
108 P A 0.0000
109 V A 0.0000
110 V A 0.0000
111 V A 0.0000
112 T A 0.0000
113 G A 0.0000
114 S A 0.0000
115 Q A -0.6805
116 R A -1.4169
117 A A 0.0000
118 P A 0.0000
119 E A -2.8384
120 Q A -2.5657
121 Q A -2.1628
122 G A -1.3566
123 T A -1.2555
124 D A 0.0000
125 A A 0.0000
126 Y A 0.1100
127 T A -0.2279
128 N A 0.0000
129 I A 0.0000
130 R A -0.3675
131 H A 0.0000
132 A A 0.0000
133 V A 0.0000
134 Y A -0.2800
135 T A 0.0000
136 A A 0.0000
137 C A -0.7200
138 S A -0.9213
139 P A -1.5162
140 D A -2.0469
141 I A 0.0000
142 K A -2.6698
143 G A -2.5162
144 A A 0.0000
145 G A -1.9318
146 T A 0.0000
147 V A 0.0000
148 V A 0.0000
149 V A 0.0000
150 F A 0.0000
151 N A -0.9448
152 E A -1.7594
153 R A -0.8402
154 I A 0.0000
155 F A 0.0000
156 N A 0.0000
157 A A 0.0000
158 R A -0.3285
159 Y A 0.3413
160 V A 0.0000
161 K A -0.3617
162 K A 0.0000
163 V A -0.4986
164 H A -1.0466
165 A A 0.0000
166 S A -0.8737
167 N A -1.2339
168 L A -0.6176
169 Q A -0.8924
170 G A 0.0000
171 F A 0.0000
172 D A -0.2766
173 V A 0.0000
174 F A 0.4211
175 G A 0.3880
176 F A 1.6577
177 G A 0.8656
178 Y A 0.8888
179 L A 0.0000
180 G A 0.0000
181 I A -0.1671
182 I A 0.0000
183 D A -2.9697
184 N A -2.9526
185 D A -2.4782
186 K A -2.4208
187 V A -0.7968
188 Y A 0.6919
189 V A 0.6095
190 Y A 1.1862
191 Q A -0.1913
192 K A -1.2082
193 P A -0.7200
194 L A -0.0730
195 K A -2.1589
196 R A -2.6504
197 D A -1.5195
198 V A -1.0138
199 H A 0.0000
200 Q A -1.5009
201 L A -1.0011
202 Q A -1.8826
203 R A -1.4218
204 P A -1.1569
205 L A 0.0000
206 P A -1.0987
207 E A -2.1665
208 V A 0.0000
209 D A 0.0000
210 I A 0.0000
211 V A 0.0000
212 K A 0.0000
213 C A 0.0000
214 Y A 0.0000
215 L A 0.0000
216 D A -1.3269
217 G A 0.0000
218 D A -1.7011
219 G A 0.0000
220 K A -1.7901
221 F A 0.0000
222 I A 0.0000
223 R A -3.0281
224 A A 0.0000
225 A A 0.0000
226 V A -2.4280
227 R A -3.4143
228 E A -3.3449
229 G A -2.3955
230 A A 0.0000
231 A A -0.8303
232 G A 0.0000
233 I A 0.0000
234 V A 0.0000
235 L A 0.0000
236 E A 0.0000
237 G A 0.0000
238 V A 0.0000
239 G A 0.0000
240 R A -0.3367
241 G A 0.0000
242 Q A 0.0000
243 V A 0.0000
244 P A 0.0000
245 P A -0.9533
246 N A -1.8026
247 M A 0.0000
248 V A -1.1177
249 G A -1.6101
250 D A -1.9482
251 I A 0.0000
252 E A -2.1003
253 Q A -2.7270
254 A A 0.0000
255 L A -1.5904
256 H A -2.3226
257 Q A -2.3677
258 G A -1.3229
259 V A 0.0000
260 Y A -0.1060
261 I A 0.0000
262 V A 0.0000
263 I A 0.0000
264 T A 0.0000
265 T A 0.0000
266 S A -0.4112
267 A A -0.7137
268 E A -0.8489
269 E A -1.1086
270 G A -1.4144
271 E A -1.7248
272 V A 0.0000
273 Y A 0.7210
274 T A 0.0810
275 T A -0.0082
276 Y A 0.0000
277 D A -1.3669
278 Y A -0.4354
279 A A -0.3869
280 G A 0.0000
281 S A 0.0000
282 S A 0.0000
283 Y A -0.6260
284 D A -1.1092
285 L A 0.0000
286 A A -0.8658
287 K A -2.0966
288 K A -1.9882
289 G A -1.2566
290 V A 0.0000
291 I A 0.0000
292 L A -0.0375
293 G A 0.0000
294 K A -1.3643
295 D A -1.4576
296 Y A -0.8491
297 D A -0.8094
298 S A 0.0000
299 K A 0.0000
300 K A 0.0000
301 A A 0.0000
302 R A 0.0000
303 M A 0.0000
304 K A 0.0000
305 L A 0.0000
306 A A 0.0000
307 V A 0.0000
308 L A 0.0000
309 L A -0.8209
310 A A 0.0000
311 S A 0.0000
312 Y A -1.5318
313 E A -2.6505
314 E A -3.1124
315 G A -2.4390
316 I A 0.0000
317 K A -2.1789
318 D A -2.3658
319 K A -1.3139
320 F A 0.0000
321 C A 0.1343
322 Y A 0.6661
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Laboratory of Theory of Biopolymers 2018