Project name: query_structure

Status: done

Started: 2026-03-16 23:55:20
Settings
Chain sequence(s) A: ASKGEELFTGVVPILVELDGDVNGHKFSVSGEGEGDATYGKLTLKFICTTGKLPVPWPTLVTTFAAAVQCFARYPDHMKQHDFFKSAMPEGYVQERTIFFKDDGNYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNYNSHNVYIMADKQKNGIKVNFKIRHNIEDGSVHLADHYQQNTPIGDGPVLLPDNHYLSTQSALSKDPNEKRDHMVLLEFVTAAGITH
C: DVQLVESGGGLVQPGGSLRLSCEASGGAFSTVAMGWFRQAPGKEREFVGAITWTAGSTYYADSAKGRFTISRDNAKNTVHLQMNSLKPEDTAVYYCAQRVRGFFGPLRTTPSWYEYWGQGTQVTVSG
B: ASKGEELFTGVVPILVELDGDVNGHKFSVSGEGEGDATYGKLTLKFICTTGKLPVPWPTLVTTFAAAVQCFARYPDHMKQHDFFKSAMPEGYVQERTIFFKDDGNYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNYNSHNVYIMADKQKNGIKVNFKIRHNIEDGSVHLADHYQQNTPIGDGPVLLPDNHYLSTQSALSKDPNEKRDHMVLLEFVTAAGITH
D: DVQLVESGGGLVQPGGSLRLSCEASGGAFSTVAMGWFRQAPGKEREFVGAITWTAGSTYYADSAKGRFTISRDKNTVHLQMNSLKPEDTAVYYCAQRVRGFFGPLRTTPSWYEYWGQGTQVTVSGLE
input PDB
Selected Chain(s) A,C,B,D
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                                          (00:12:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:12:34)
Show buried residues

Minimal score value
-4.3242
Maximal score value
1.9345
Average score
-0.8385
Total score value
-595.3439

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 A A -0.6249
2 S A -1.5770
3 K A -2.6144
4 G A 0.0000
5 E A -2.2638
6 E A -2.6937
7 L A -1.1098
8 F A 0.0000
9 T A -0.4345
10 G A 0.3591
11 V A 1.1883
12 V A 0.0000
13 P A -0.7884
14 I A 0.0000
15 L A -1.0544
16 V A 0.0000
17 E A -2.0920
18 L A 0.0000
19 D A -3.4984
20 G A -2.8741
21 D A -2.5938
22 V A 0.0000
23 N A -1.8160
24 G A -1.5476
25 H A -2.0284
26 K A -2.8528
27 F A 0.0000
28 S A -1.7263
29 V A 0.0000
30 S A -0.9646
31 G A 0.0000
32 E A -2.0936
33 G A -1.5839
34 E A -1.2903
35 G A 0.0000
36 D A -0.1733
37 A A 0.0000
38 T A -0.0373
39 Y A -0.4567
40 G A 0.0000
41 K A -0.7414
42 L A 0.0000
43 T A -1.0053
44 L A 0.0000
45 K A -1.1220
46 F A 0.0000
47 I A -0.6702
48 C A 0.0000
49 T A -0.6010
50 T A -1.1025
51 G A -1.4655
52 K A -2.1723
53 L A 0.0000
54 P A -1.1561
55 V A 0.0000
56 P A 0.0000
57 W A 0.0000
58 P A 0.0000
59 T A 0.0000
60 L A 0.0000
61 V A 0.0000
62 T A -0.0246
63 T A 0.0000
64 F A 0.0000
68 V A 0.0000
69 Q A -0.1671
70 C A 0.0000
71 F A 0.0000
72 A A 0.0000
73 R A -0.6986
74 Y A 0.0000
75 P A -1.6116
76 D A -2.6808
77 H A -2.2619
78 M A 0.0000
79 K A -2.6174
80 Q A -2.2167
81 H A -1.4060
82 D A 0.0000
83 F A 0.0000
84 F A 0.0000
85 K A 0.0000
86 S A -1.0496
87 A A 0.0000
88 M A 0.0000
89 P A -1.6398
90 E A -1.9191
91 G A 0.0000
92 Y A 0.0000
93 V A -0.9254
94 Q A 0.0000
95 E A -2.5509
96 R A 0.0000
97 T A -1.1754
98 I A 0.0000
99 F A -0.8719
100 F A 0.0000
101 K A -2.5219
102 D A -3.1106
103 D A -2.6351
104 G A 0.0000
105 N A -1.2112
106 Y A 0.0000
107 K A -2.4581
108 T A 0.0000
109 R A -3.7831
110 A A 0.0000
111 E A -2.3169
112 V A 0.0000
113 K A -1.5488
114 F A -1.6981
115 E A -2.6105
116 G A -2.2153
117 D A -2.4615
118 T A -1.6251
119 L A 0.0000
120 V A 0.0000
121 N A 0.0000
122 R A -3.3075
123 I A 0.0000
124 E A -4.3242
125 L A 0.0000
126 K A -3.0062
127 G A 0.0000
128 I A -0.9937
129 D A -2.2176
130 F A 0.0000
131 K A -3.8404
132 E A -3.9020
133 D A -3.6117
134 G A -2.9615
135 N A -2.5389
136 I A 0.0000
137 L A -1.9888
138 G A -2.3505
139 H A -2.2509
140 K A -2.7288
141 L A 0.0000
142 E A -1.2653
143 Y A -0.4127
144 N A 0.0000
145 Y A 0.0000
146 N A 0.0000
147 S A 0.0000
148 H A 0.0000
149 N A -0.2323
150 V A 0.0000
151 Y A 0.0005
152 I A 0.0000
153 M A 0.0000
154 A A -1.5473
155 D A 0.0000
156 K A -3.0772
157 Q A -3.2195
158 K A -3.2485
159 N A -2.7181
160 G A 0.0000
161 I A 0.0000
162 K A -0.8869
163 V A 0.0000
164 N A 0.0000
165 F A 0.0000
166 K A -0.5768
167 I A 0.0000
168 R A -0.1426
169 H A 0.0000
170 N A -0.7739
171 I A 0.0000
172 E A -3.3861
173 D A -3.2184
174 G A -1.8420
175 S A -0.7912
176 V A 0.3967
177 H A 0.0000
178 L A -0.2377
179 A A 0.0000
180 D A -0.6268
181 H A 0.0000
182 Y A 0.0000
183 Q A 0.0000
184 Q A -1.0539
185 N A 0.0000
186 T A -0.7060
187 P A -0.7709
188 I A -0.2004
189 G A -1.1860
190 D A -2.1972
191 G A -1.4387
192 P A -0.8166
193 V A -0.3138
194 L A -0.1812
195 L A -0.4030
196 P A 0.0000
197 D A -2.1451
198 N A -1.5226
199 H A 0.0000
200 Y A 0.0190
201 L A 0.0000
202 S A -0.0765
203 T A -0.1039
204 Q A 0.0000
205 S A 0.0000
206 A A 0.0000
207 L A 0.0000
208 S A -0.5217
209 K A -1.4671
210 D A -1.6258
211 P A -1.6066
212 N A -2.3517
213 E A -2.7028
214 K A -2.9542
215 R A -2.7721
216 D A -2.0094
217 H A 0.0000
218 M A 0.0000
219 V A -0.4170
220 L A 0.0000
221 L A 0.0000
222 E A -0.4629
223 F A 0.0000
224 V A 0.0000
225 T A -0.2376
226 A A 0.0000
227 A A -0.1598
228 G A -0.4752
229 I A -0.4571
230 T A -0.5154
231 H A -1.0687
1 A B -0.6249
2 S B -1.5738
3 K B -2.6172
4 G B 0.0000
5 E B -2.2774
6 E B -2.6848
7 L B -1.1028
8 F B 0.0000
9 T B -0.3922
10 G B 0.4062
11 V B 1.1613
12 V B 0.0000
13 P B -0.9367
14 I B 0.0000
15 L B -1.1126
16 V B 0.0000
17 E B -2.0772
18 L B 0.0000
19 D B -3.4629
20 G B -2.7983
21 D B -2.5702
22 V B 0.0000
23 N B -1.9348
24 G B -1.5915
25 H B -2.0530
26 K B -2.8474
27 F B 0.0000
28 S B -1.7747
29 V B 0.0000
30 S B -1.0775
31 G B 0.0000
32 E B -2.2137
33 G B -1.7480
34 E B -1.5204
35 G B 0.0000
36 D B -0.0331
37 A B 0.0000
38 T B 0.1238
39 Y B -0.2011
40 G B 0.0000
41 K B -0.5021
42 L B 0.0000
43 T B -1.0362
44 L B 0.0000
45 K B -1.2390
46 F B 0.0000
47 I B -1.1364
48 C B 0.0000
49 T B -0.8145
50 T B -1.1910
51 G B -1.6658
52 K B -2.2879
53 L B -1.1853
54 P B -1.1243
55 V B 0.0000
56 P B 0.0000
57 W B 0.0000
58 P B 0.0000
59 T B 0.0000
60 L B 0.0000
61 V B 0.0000
62 T B -0.0243
63 T B 0.0000
64 F B 0.0000
68 V B 0.0000
69 Q B -0.1665
70 C B 0.0000
71 F B 0.0000
72 A B 0.0000
73 R B -0.5570
74 Y B -1.0784
75 P B -1.6196
76 D B -2.7430
77 H B -2.3561
78 M B 0.0000
79 K B -2.8118
80 Q B -2.3095
81 H B -1.4382
82 D B 0.0000
83 F B 0.0000
84 F B 0.0000
85 K B 0.0000
86 S B -1.0331
87 A B 0.0000
88 M B 0.0000
89 P B -1.6663
90 E B -2.0000
91 G B 0.0000
92 Y B 0.0000
93 V B -0.9704
94 Q B 0.0000
95 E B -2.5800
96 R B 0.0000
97 T B -1.0811
98 I B 0.0000
99 F B -0.7480
100 F B 0.0000
101 K B -2.1873
102 D B -2.9571
103 D B -2.5619
104 G B 0.0000
105 N B -1.1571
106 Y B 0.0000
107 K B -2.1906
108 T B 0.0000
109 R B -3.7474
110 A B 0.0000
111 E B -2.3537
112 V B 0.0000
113 K B -1.5522
114 F B -1.6987
115 E B -2.6090
116 G B -2.2096
117 D B -2.4693
118 T B -1.6734
119 L B 0.0000
120 V B 0.0000
121 N B 0.0000
122 R B -3.2942
123 I B 0.0000
124 E B -4.2509
125 L B 0.0000
126 K B -2.7616
127 G B 0.0000
128 I B -1.1841
129 D B -2.6499
130 F B 0.0000
131 K B -3.9187
132 E B -3.9485
133 D B -3.5502
134 G B -2.7997
135 N B -2.1902
136 I B 0.0000
137 L B -1.9166
138 G B -2.2698
139 H B -2.0647
140 K B -2.2587
141 L B 0.0000
142 E B -1.2259
143 Y B -0.4015
144 N B 0.0000
145 Y B 0.0000
146 N B 0.0000
147 S B 0.0000
148 H B -0.5732
149 N B -0.3221
150 V B 0.0000
151 Y B -0.0512
152 I B 0.0000
153 M B 0.0000
154 A B -1.5884
155 D B -2.1511
156 K B -3.0988
157 Q B -3.1809
158 K B -3.0790
159 N B -2.6270
160 G B 0.0000
161 I B 0.0000
162 K B -0.8916
163 V B 0.0000
164 N B 0.0000
165 F B 0.0000
166 K B -0.8878
167 I B 0.0000
168 R B -1.3317
169 H B 0.0000
170 N B 0.0000
171 I B 0.0000
172 E B -3.0973
173 D B -3.0546
174 G B -1.9267
175 S B -0.8890
176 V B 0.0531
177 H B 0.0000
178 L B -0.7191
179 A B 0.0000
180 D B -0.7465
181 H B 0.0000
182 Y B 0.0000
183 Q B 0.0000
184 Q B -1.1228
185 N B 0.0000
186 T B -0.7091
187 P B -0.7859
188 I B -0.3153
189 G B -1.2498
190 D B -2.2290
191 G B -1.4676
192 P B -0.7710
193 V B -0.1871
194 L B -0.1182
195 L B -0.3635
196 P B 0.0000
197 D B -2.1237
198 N B -1.4572
199 H B 0.0000
200 Y B -0.0606
201 L B 0.0000
202 S B -0.0692
203 T B -0.1010
204 Q B 0.0000
205 S B 0.0000
206 A B 0.0000
207 L B 0.0000
208 S B 0.0000
209 K B -1.2567
210 D B -1.4606
211 P B -1.4769
212 N B -2.2531
213 E B -2.5728
214 K B -3.0957
215 R B -3.2791
216 D B -2.2350
217 H B -1.4579
218 M B 0.0000
219 V B -0.4990
220 L B 0.0000
221 L B 0.0000
222 E B -0.3415
223 F B -0.2467
224 V B 0.0000
225 T B -0.1741
226 A B 0.0000
227 A B -0.2155
228 G B -0.5933
229 I B -0.6225
230 T B -0.7404
231 H B -1.0777
1 D C -2.2246
2 V C -1.1898
3 Q C -1.4764
4 L C 0.0000
5 V C 0.7890
6 E C 0.0000
7 S C -0.1268
8 G C -0.3962
9 G C 0.0000
10 G C 0.0000
11 L C 0.0000
12 V C 0.0000
13 Q C -1.3486
14 P C -1.7097
15 G C -1.4552
16 G C -1.1649
17 S C -1.2362
18 L C 0.0000
19 R C -0.6797
20 L C 0.0000
21 S C -0.2877
22 C C 0.0000
23 E C -1.2177
24 A C 0.0000
25 S C -1.2616
26 G C -1.2257
27 G C -0.8161
28 A C 0.3595
29 F C 1.4303
30 S C 0.3217
31 T C 0.0000
32 V C 0.0968
33 A C 0.0000
34 M C 0.0000
35 G C 0.0000
36 W C 0.0000
37 F C 0.0000
38 R C -1.2218
39 Q C -1.9053
40 A C -1.8156
41 P C -1.4145
42 G C -1.9506
43 K C -3.3374
44 E C -3.6048
45 R C -2.8747
46 E C -2.2185
47 F C -1.1455
48 V C 0.0000
49 G C 0.0000
50 A C 0.0000
51 I C 0.0000
52 T C 0.0000
53 W C -0.0733
54 T C 0.0490
55 A C 0.0077
56 G C -0.1934
57 S C -0.0616
58 T C 0.1665
59 Y C -0.1343
60 Y C -0.5057
61 A C -1.1942
62 D C -2.2863
63 S C -1.5581
64 A C 0.0000
65 K C -2.4631
66 G C -1.8711
67 R C -1.6540
68 F C 0.0000
69 T C -0.7955
70 I C 0.0000
71 S C -0.8595
72 R C -1.8307
73 D C -2.2278
74 N C -2.3064
75 A C -1.6164
76 K C -2.1617
77 N C -1.8258
78 T C 0.0000
79 V C 0.0000
80 H C 0.0000
81 L C 0.0000
82 Q C -0.8569
83 M C 0.0000
84 N C -1.9859
85 S C -1.5361
86 L C 0.0000
87 K C -2.5463
88 P C -2.0434
89 E C -2.3668
90 D C 0.0000
91 T C -1.0859
92 A C 0.0000
93 V C -0.1554
94 Y C 0.0000
95 Y C -0.1698
96 C C 0.0000
97 A C 0.0000
98 Q C 0.0000
99 R C -0.2779
100 V C -0.2739
101 R C -1.5311
102 G C -0.5703
103 F C 0.6827
104 F C 1.9249
105 G C 0.3150
106 P C -0.3957
107 L C 0.0000
108 R C -1.8695
109 T C -0.9961
110 T C -0.8636
111 P C -0.6581
112 S C -0.4810
113 W C -0.6473
114 Y C 0.0000
115 E C -0.3361
116 Y C 0.2970
117 W C 0.2246
118 G C -0.2461
119 Q C -1.0422
120 G C 0.0000
121 T C 0.0000
122 Q C -0.7597
123 V C 0.0000
124 T C -0.7176
125 V C 0.0000
126 S C -1.1083
127 G C -0.9873
1 D D -1.9162
2 V D -1.0257
3 Q D -1.5280
4 L D 0.0000
5 V D 0.1681
6 E D -0.3380
7 S D -0.3817
8 G D 0.0000
9 G D 0.0000
10 G D 0.0000
11 L D 0.0000
12 V D 0.0000
13 Q D -1.2330
14 P D -1.4742
15 G D -1.3468
16 G D -1.0571
17 S D -1.2138
18 L D 0.0000
19 R D -0.6992
20 L D 0.0000
21 S D -0.4862
22 C D 0.0000
23 E D -1.7918
24 A D 0.0000
25 S D -1.3789
26 G D -1.3187
27 G D -0.7183
28 A D 0.4355
29 F D 1.3731
30 S D 0.3681
31 T D 0.0000
32 V D 0.0737
33 A D 0.0000
34 M D 0.0000
35 G D 0.0000
36 W D 0.0000
37 F D 0.0000
38 R D -1.2501
39 Q D -1.9219
40 A D -1.8447
41 P D -1.4232
42 G D -1.9506
43 K D -3.3365
44 E D -3.6021
45 R D -2.8737
46 E D -2.2106
47 F D -1.1425
48 V D 0.0000
49 G D 0.0000
50 A D 0.0000
51 I D 0.0000
52 T D 0.0000
53 W D 0.0000
54 T D -0.0676
55 A D -0.1074
56 G D -0.4235
57 S D -0.1482
58 T D 0.1356
59 Y D -0.1222
60 Y D -0.4938
61 A D -1.1920
62 D D -2.2856
63 S D -1.5553
64 A D 0.0000
65 K D -2.4487
66 G D -1.8527
67 R D -1.6491
68 F D 0.0000
69 T D -0.8138
70 I D 0.0000
71 S D -1.1152
72 R D -2.4839
73 D D -3.2677
76 K D -2.9032
77 N D -2.2804
78 T D -2.0932
79 V D 0.0000
80 H D 0.0000
81 L D 0.0000
82 Q D -1.0059
83 M D 0.0000
84 N D -1.9768
85 S D -1.4536
86 L D 0.0000
87 K D -2.3229
88 P D -1.9444
89 E D -2.3172
90 D D 0.0000
91 T D -1.0864
92 A D 0.0000
93 V D -0.2611
94 Y D 0.0000
95 Y D -0.2660
96 C D 0.0000
97 A D 0.0000
98 Q D 0.0000
99 R D -0.4089
100 V D 0.0000
101 R D -1.2119
102 G D -0.3864
103 F D 0.7620
104 F D 1.9345
105 G D 0.3319
106 P D -0.3838
107 L D 0.0000
108 R D -1.8891
109 T D -1.0161
110 T D -0.8971
111 P D -0.7441
112 S D -0.6066
113 W D 0.0000
114 Y D 0.0000
115 E D -0.6491
116 Y D 0.0482
117 W D 0.0684
118 G D 0.0000
119 Q D -1.1600
120 G D 0.0000
121 T D 0.0000
122 Q D -0.9263
123 V D 0.0000
124 T D -0.7187
125 V D 0.0000
126 S D -1.1598
127 G D -1.2145
128 L D -1.4712
129 E D -2.1618
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Laboratory of Theory of Biopolymers 2018