Project name: Trimbodies

Status: done

Started: 2025-02-23 10:50:56
Settings
Chain sequence(s) E: VQLVESGGALVQPGGSLRLSCAASGFPVNRYSMRWYRQAPGKEREWVAGMSSAGDRSSYERSVKGRFTISRDDARNTVYLQMNSLKPEDTAVYYCNVNVGFEYWGQGTLVAVVKTVEDAFLALLALEQHLGVQPADLAALAEKLNLSQLLELGELLKAAGHPLAPQVEALLKEKLKAASAAEAAGVIFQALVKDEELGKKILEWAKEFGTEEAKKAIEIAEKAYELYKKY
D: VQLVESGGALVQPGGSLRLSCAASGFPVNRYSMRWYRQAPGKEREWVAGMSSAGDRSSYERSVKGRFTISRDDARNTVYLQMNSLKPEDTAVYYCNVNVGFEYWGQGTLVAVVKTVEDAFLALLALEQHLGVQPADLAALAEKLNLSQLLELGELLKAAGHPLAPQVEALLKEKLKAASAAEAAGVIFQALVKDEELGKKILEWAKEFGTEEAKKAIEIAEKAYELYKKY
F: VQLVESGGALVQPGGSLRLSCAASGFPVNRYSMRWYRQAPGKEREWVAGMSSAGDRSSYERSVKGRFTISRDDARNTVYLQMNSLKPEDTAVYYCNVNVGFEYWGQGTLVAVVKTVEDAFLALLALEQHLGVQPADLAALAEKLNLSQLLELGELLKAAGHPLAPQVEALLKEKLKAASAAEAAGVIFQALVKDEELGKKILEWAKEFGTEEAKKAIEIAEKAYELYKKY
input PDB
Selected Chain(s) D,E,F
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                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:14:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:14:38)
Show buried residues

Minimal score value
-3.7433
Maximal score value
1.0711
Average score
-1.0642
Total score value
-734.2993

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
4 V D 0.7073
5 Q D -0.4825
6 L D 0.0000
7 V D 0.1831
8 E D 0.0000
9 S D -0.4541
10 G D -0.6748
11 G D -0.3784
12 A D -0.2193
13 L D -0.4163
14 V D -0.9634
15 Q D -2.1338
16 P D -1.9286
17 G D -1.3119
18 G D -1.0245
19 S D -0.9038
20 L D -0.6416
21 R D -1.2384
22 L D 0.0000
23 S D -0.3277
24 C D 0.0000
25 A D -0.4475
26 A D 0.0000
27 S D -0.5329
28 G D -0.2681
29 F D 0.0000
30 P D -1.0450
31 V D 0.0000
32 N D -2.0020
33 R D -2.1005
34 Y D -0.9218
35 S D -0.8030
36 M D 0.0000
37 R D -0.5373
38 W D 0.0000
39 Y D -0.3526
40 R D 0.0000
41 Q D -1.6827
42 A D -1.5118
43 P D -1.3439
44 G D -1.6961
45 K D -2.9482
46 E D -3.1869
47 R D -2.2304
48 E D -1.4337
49 W D -0.3853
50 V D 0.0000
51 A D 0.0000
52 G D 0.0000
53 M D 0.0000
54 S D -1.6414
55 S D -1.4310
56 A D -1.5197
57 G D -2.0634
58 D D -2.8395
59 R D -2.9197
60 S D -1.6555
61 S D -1.2113
62 Y D -1.2415
63 E D -1.7707
64 R D -2.6974
65 S D -1.9384
66 V D 0.0000
67 K D -2.7427
68 G D -1.8107
69 R D -1.3378
70 F D 0.0000
71 T D -0.7860
72 I D 0.0000
73 S D -0.6566
74 R D -1.5675
75 D D -2.5182
76 D D -3.2449
77 A D -2.1529
78 R D -2.7869
79 N D -2.2442
80 T D 0.0000
81 V D 0.0000
82 Y D -0.5391
83 L D 0.0000
84 Q D -0.8715
85 M D 0.0000
86 N D -1.2713
87 S D -1.2068
88 L D 0.0000
89 K D -2.3438
90 P D -2.1649
91 E D -2.2343
92 D D 0.0000
93 T D 0.0000
94 A D 0.0000
95 V D 0.0000
96 Y D 0.0000
97 Y D -0.1163
98 C D 0.0000
99 N D 0.0000
100 V D 0.0000
101 N D -0.8500
102 V D -0.0363
103 G D 0.0838
104 F D 1.0711
105 E D -0.2522
106 Y D 0.3033
107 W D -0.0411
108 G D -0.3490
109 Q D -0.8843
110 G D 0.0000
111 T D 0.0000
112 L D 0.2162
113 V D 0.0000
114 A D 0.0000
115 V D 0.0000
116 V D 0.0000
117 K D -2.7128
118 T D -1.7743
119 V D 0.0000
120 E D -2.0835
121 D D -1.6297
122 A D 0.0000
123 F D -0.0434
124 L D -0.2938
125 A D 0.0000
126 L D 0.0000
127 L D -0.2281
128 A D 0.0000
129 L D 0.0000
130 E D -1.5538
131 Q D -1.1310
132 H D 0.0000
133 L D 0.7088
134 G D -0.4115
135 V D -0.6190
136 Q D -1.1386
137 P D -0.9334
138 A D -0.5895
139 D D -0.8275
140 L D 0.0000
141 A D -0.9053
142 A D -1.0464
143 L D 0.0000
144 A D 0.0000
145 E D -2.6393
146 K D -2.8551
147 L D 0.0000
148 N D -2.0453
149 L D -1.2948
150 S D -1.1043
151 Q D -1.5626
152 L D 0.0000
153 L D -1.2186
154 E D -2.2030
155 L D 0.0000
156 G D 0.0000
157 E D -2.5627
158 L D -1.4119
159 L D 0.0000
160 K D -2.5304
161 A D -1.1866
162 A D -0.8871
163 G D -1.2853
164 H D -0.7603
165 P D -0.8123
166 L D -0.8454
167 A D 0.0000
168 P D -1.1576
169 Q D -1.2569
170 V D 0.0000
171 E D -1.7866
172 A D -1.3609
173 L D -1.4109
174 L D 0.0000
175 K D -2.1231
176 E D -2.7934
177 K D -2.0713
178 L D 0.0000
179 K D -2.3604
180 A D -1.3487
181 A D -1.3683
182 S D -1.2945
183 A D -1.7339
184 A D -0.9944
185 E D -1.7124
186 A D 0.0000
187 A D 0.0000
188 G D -0.8175
189 V D 0.0000
190 I D 0.0000
191 F D -0.6511
192 Q D -1.2524
193 A D 0.0000
194 L D 0.0000
195 V D -1.1885
196 K D -2.5762
197 D D -3.2494
198 E D -3.5339
199 E D -3.7248
200 L D 0.0000
201 G D 0.0000
202 K D -3.5984
203 K D -3.0378
204 I D 0.0000
205 L D -2.5392
206 E D -3.2368
207 W D 0.0000
208 A D 0.0000
209 K D -3.5510
210 E D -3.2694
211 F D -2.6442
212 G D -2.2208
213 T D -2.4193
214 E D -3.1441
215 E D -2.6497
216 A D 0.0000
217 K D -3.4800
218 K D -3.0250
219 A D 0.0000
220 I D -2.6148
221 E D -2.9658
222 I D -1.5306
223 A D 0.0000
224 E D -2.6910
225 K D -2.6697
226 A D -1.5845
227 Y D -1.7055
228 E D -2.9301
229 L D -1.2587
230 Y D -0.6364
231 K D -2.0415
232 K D -1.8808
233 Y D 0.0779
4 V E 0.7159
5 Q E -0.4922
6 L E 0.0000
7 V E 0.1265
8 E E 0.0000
9 S E -0.4754
10 G E -0.6964
11 G E -0.3929
12 A E -0.2298
13 L E -0.3738
14 V E -0.9389
15 Q E -2.1127
16 P E -1.9488
17 G E -1.3282
18 G E -1.0601
19 S E -0.9315
20 L E -0.6821
21 R E -1.3151
22 L E 0.0000
23 S E -0.3519
24 C E 0.0000
25 A E -0.4615
26 A E 0.0000
27 S E -0.5519
28 G E -0.2686
29 F E 0.0000
30 P E -1.0976
31 V E 0.0000
32 N E -2.2143
33 R E -2.2116
34 Y E -0.9905
35 S E -0.8481
36 M E 0.0000
37 R E -0.5488
38 W E 0.0000
39 Y E -0.5246
40 R E 0.0000
41 Q E -1.9664
42 A E -1.6996
43 P E -1.4492
44 G E -1.8004
45 K E -3.2200
46 E E -3.4281
47 R E -2.5722
48 E E -1.8273
49 W E -0.5230
50 V E 0.0000
51 A E 0.0000
52 G E 0.0000
53 M E 0.0000
54 S E -1.6873
55 S E -1.5072
56 A E -1.6038
57 G E -2.1639
58 D E -2.8716
59 R E -2.9365
60 S E -1.6626
61 S E -1.1917
62 Y E -1.1918
63 E E -1.7134
64 R E -2.6465
65 S E -1.8877
66 V E 0.0000
67 K E -2.7112
68 G E -1.7909
69 R E -1.3162
70 F E 0.0000
71 T E -0.7860
72 I E 0.0000
73 S E -0.6425
74 R E -1.5680
75 D E -2.5175
76 D E -3.2734
77 A E -2.1634
78 R E -2.7770
79 N E -2.2645
80 T E 0.0000
81 V E 0.0000
82 Y E -0.5471
83 L E 0.0000
84 Q E -0.8912
85 M E 0.0000
86 N E -1.2538
87 S E -1.1961
88 L E 0.0000
89 K E -2.3295
90 P E -2.1722
91 E E -2.2323
92 D E 0.0000
93 T E 0.0000
94 A E 0.0000
95 V E 0.0000
96 Y E 0.0000
97 Y E 0.0000
98 C E 0.0000
99 N E 0.0000
100 V E 0.0000
101 N E -0.8586
102 V E -0.0392
103 G E 0.0799
104 F E 1.0632
105 E E -0.2673
106 Y E 0.2916
107 W E -0.0819
108 G E -0.3981
109 Q E -0.9193
110 G E 0.0000
111 T E 0.0000
112 L E 0.1938
113 V E 0.0000
114 A E 0.0000
115 V E 0.0000
116 V E 0.0000
117 K E -2.6613
118 T E -1.7502
119 V E 0.0000
120 E E -2.0840
121 D E -1.6510
122 A E 0.0000
123 F E -0.0598
124 L E -0.2809
125 A E 0.0000
126 L E 0.0000
127 L E -0.2647
128 A E 0.0000
129 L E 0.0000
130 E E -1.4521
131 Q E -1.4317
132 H E 0.0000
133 L E 0.6780
134 G E -0.3997
135 V E -0.5905
136 Q E -1.1075
137 P E -0.9385
138 A E -0.5970
139 D E -0.8408
140 L E 0.0000
141 A E -0.8711
142 A E -0.9778
143 L E 0.0000
144 A E 0.0000
145 E E -2.4917
146 K E -2.5529
147 L E 0.0000
148 N E -2.0296
149 L E -1.2901
150 S E -1.0745
151 Q E -1.5404
152 L E 0.0000
153 L E -1.1331
154 E E -2.0934
155 L E 0.0000
156 G E 0.0000
157 E E -2.3878
158 L E -1.3113
159 L E 0.0000
160 K E -2.4560
161 A E -1.1461
162 A E -0.8638
163 G E -1.2683
164 H E -0.7628
165 P E -0.8094
166 L E -0.7810
167 A E 0.0000
168 P E -1.0905
169 Q E -1.1930
170 V E 0.0000
171 E E -1.6061
172 A E -1.2866
173 L E -1.3559
174 L E 0.0000
175 K E -2.0853
176 E E -2.7500
177 K E -2.0085
178 L E 0.0000
179 K E -2.3266
180 A E -1.3403
181 A E -1.3715
182 S E -1.3457
183 A E -1.8341
184 A E -1.0312
185 E E -1.6884
186 A E 0.0000
187 A E 0.0000
188 G E -0.8002
189 V E 0.0000
190 I E 0.0000
191 F E -0.6391
192 Q E -1.1197
193 A E 0.0000
194 L E 0.0000
195 V E -1.1384
196 K E -2.5230
197 D E -3.1961
198 E E -3.5197
199 E E -3.7433
200 L E 0.0000
201 G E 0.0000
202 K E -3.7029
203 K E -3.2225
204 I E 0.0000
205 L E -2.7334
206 E E -3.5149
207 W E 0.0000
208 A E 0.0000
209 K E -3.6562
210 E E -3.3155
211 F E -2.6868
212 G E -2.2305
213 T E -2.4674
214 E E -3.2576
215 E E -2.9059
216 A E 0.0000
217 K E -3.5066
218 K E -3.1713
219 A E 0.0000
220 I E 0.0000
221 E E -3.0884
222 I E -1.6511
223 A E 0.0000
224 E E -2.8824
225 K E -2.6774
226 A E -1.5954
227 Y E -1.6884
228 E E -2.9019
229 L E -1.1831
230 Y E -0.5996
231 K E -2.0141
232 K E -1.8533
233 Y E 0.0965
4 V F 1.0085
5 Q F -0.3472
6 L F 0.0000
7 V F 0.1534
8 E F 0.0000
9 S F -0.4696
10 G F -0.6936
11 G F -0.3908
12 A F -0.2085
13 L F -0.4035
14 V F -0.9632
15 Q F -2.1248
16 P F -1.9496
17 G F -1.3733
18 G F -1.1148
19 S F -1.0889
20 L F -0.7871
21 R F -1.3918
22 L F 0.0000
23 S F -0.3522
24 C F 0.0000
25 A F -0.4573
26 A F 0.0000
27 S F -0.4244
28 G F -0.1170
29 F F 0.0000
30 P F -0.9328
31 V F 0.0000
32 N F -2.0094
33 R F -2.1022
34 Y F -0.9331
35 S F -0.8227
36 M F 0.0000
37 R F -0.5382
38 W F 0.0000
39 Y F -0.5555
40 R F 0.0000
41 Q F -2.0899
42 A F 0.0000
43 P F -1.4726
44 G F -1.8094
45 K F -3.2603
46 E F -3.4656
47 R F -2.5879
48 E F -2.0344
49 W F -0.6629
50 V F 0.0000
51 A F 0.0000
52 G F 0.0000
53 M F 0.0000
54 S F -1.6626
55 S F -1.4590
56 A F -1.5592
57 G F -2.1305
58 D F -2.8708
59 R F -2.9375
60 S F -1.6705
61 S F -1.2188
62 Y F -1.2595
63 E F -1.8490
64 R F -2.7036
65 S F -1.9432
66 V F 0.0000
67 K F -2.7523
68 G F -1.8843
69 R F -1.5202
70 F F 0.0000
71 T F -0.8851
72 I F 0.0000
73 S F -0.6738
74 R F -1.5845
75 D F -2.5724
76 D F -3.2023
77 A F -2.1349
78 R F -2.7883
79 N F -2.2239
80 T F 0.0000
81 V F 0.0000
82 Y F -0.5721
83 L F 0.0000
84 Q F -1.0557
85 M F 0.0000
86 N F -1.7383
87 S F -1.3700
88 L F 0.0000
89 K F -2.3524
90 P F -2.1542
91 E F -2.2258
92 D F 0.0000
93 T F 0.0000
94 A F 0.0000
95 V F 0.0000
96 Y F 0.0000
97 Y F -0.2014
98 C F 0.0000
99 N F 0.0000
100 V F 0.0000
101 N F -0.9049
102 V F -0.0543
103 G F 0.0425
104 F F 1.0163
105 E F -0.3413
106 Y F 0.2568
107 W F -0.0832
108 G F -0.3617
109 Q F -0.8653
110 G F 0.0000
111 T F 0.0000
112 L F 0.1941
113 V F 0.0000
114 A F 0.0000
115 V F 0.0000
116 V F 0.0000
117 K F -2.7217
118 T F -1.7979
119 V F 0.0000
120 E F -2.0910
121 D F -1.6459
122 A F 0.0000
123 F F -0.0661
124 L F -0.2805
125 A F 0.0000
126 L F 0.0000
127 L F -0.2665
128 A F 0.0000
129 L F 0.0000
130 E F -1.4939
131 Q F -1.4624
132 H F 0.0000
133 L F 0.6388
134 G F -0.4533
135 V F -0.6197
136 Q F -1.2068
137 P F -0.9547
138 A F -0.5586
139 D F -0.7167
140 L F 0.0000
141 A F -0.8819
142 A F -1.0006
143 L F 0.0000
144 A F 0.0000
145 E F -2.6541
146 K F -2.9038
147 L F 0.0000
148 N F -2.0150
149 L F -1.2908
150 S F -1.0916
151 Q F -1.5662
152 L F 0.0000
153 L F -1.1943
154 E F -2.1129
155 L F 0.0000
156 G F 0.0000
157 E F -2.3920
158 L F -1.3114
159 L F 0.0000
160 K F -2.4763
161 A F -1.1372
162 A F -0.8622
163 G F -1.2667
164 H F -0.7687
165 P F -0.8063
166 L F -0.8055
167 A F 0.0000
168 P F -1.1855
169 Q F -1.2800
170 V F 0.0000
171 E F -1.8935
172 A F -1.4428
173 L F -1.4898
174 L F 0.0000
175 K F -2.3069
176 E F -2.9320
177 K F -2.1867
178 L F 0.0000
179 K F -2.6461
180 A F -1.5108
181 A F -1.5075
182 S F -1.4408
183 A F -1.8411
184 A F -1.0414
185 E F -1.7142
186 A F 0.0000
187 A F 0.0000
188 G F -0.8171
189 V F 0.0000
190 I F 0.0000
191 F F -0.7162
192 Q F -1.1754
193 A F 0.0000
194 L F 0.0000
195 V F -1.1652
196 K F -2.5239
197 D F -3.1415
198 E F -3.3777
199 E F -3.6646
200 L F 0.0000
201 G F 0.0000
202 K F -3.6481
203 K F -3.1670
204 I F 0.0000
205 L F -2.7275
206 E F -3.4995
207 W F 0.0000
208 A F 0.0000
209 K F -3.5768
210 E F -3.3098
211 F F -2.7283
212 G F -2.2218
213 T F -2.4620
214 E F -3.1901
215 E F -2.9152
216 A F 0.0000
217 K F -3.2395
218 K F -3.0369
219 A F 0.0000
220 I F 0.0000
221 E F -3.0915
222 I F -1.6430
223 A F 0.0000
224 E F -3.1710
225 K F -2.8722
226 A F -1.7322
227 Y F -1.8315
228 E F -2.9940
229 L F -1.3265
230 Y F -0.6829
231 K F -2.0348
232 K F -1.8762
233 Y F 0.0786
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Laboratory of Theory of Biopolymers 2018