Project name: 4OD2

Status: done

Started: 2026-03-23 03:20:26
Settings
Chain sequence(s) A: SELTQDPAVSVALGQTVRITCSGDSLRSYYASWYQQKPGQAPVLVIYGANNRPSGIPDRFSGSSSGNTASLTITGAQAEDEADYYCNSADSSGNHVVFGGGTKLTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHKSYSCQVTHEGSTVEKTVAP
S: SSPSEGLCPPGHHISEDGRDCISCKYGQDYSTHWNDLLFCLRCTRCDSGEVELSPCTTTRNTVCQCEEGTFRPEMCRKCRTGCPRGMDCTPWSDIEC
B: EVQLVQSGGGVERPGGSLRLSCAASGFTFDDYAMSWVRQAPGKGLEWVSGINWQGGSTGYADSVKGRVTISRDNAKNSLYLQMNSLRAEDTAVYYCAKILGAGRGWYFDYWGKGTTVTVSSASTKGPSVFPLAPTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPK
input PDB
Selected Chain(s) A,S,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                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:04:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:51)
Show buried residues

Minimal score value
-3.5595
Maximal score value
2.4761
Average score
-0.7315
Total score value
-380.3579

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 S A -1.5126
2 E A -2.2120
3 L A 0.0000
4 T A -1.1427
5 Q A 0.0000
6 D A -2.1186
7 P A -1.4870
8 A A -1.1115
9 V A -0.5985
10 S A -0.2896
11 V A 0.0000
12 A A 0.0207
13 L A 0.1242
14 G A -0.6497
15 Q A -1.1611
16 T A -1.0659
17 V A -1.0710
18 R A -1.7788
19 I A 0.0000
20 T A -0.8848
21 C A 0.0000
22 S A -1.1776
23 G A 0.0000
24 D A -2.5562
25 S A 0.0000
26 L A 0.0000
27 R A -1.8056
28 S A -1.0308
29 Y A 0.0000
30 Y A -0.1437
31 A A 0.0000
32 S A 0.0000
33 W A 0.0000
34 Y A 0.0000
35 Q A 0.0000
36 Q A 0.0000
37 K A -1.3939
38 P A -1.2641
39 G A -1.5820
40 Q A -1.7934
41 A A -0.8635
42 P A 0.0000
43 V A 1.2387
44 L A 0.0000
45 V A 0.0000
46 I A 0.0000
47 Y A -0.5954
48 G A 0.0000
49 A A -0.9237
50 N A -1.8651
51 N A -1.9060
52 R A -2.2039
53 P A -1.0039
54 S A -0.9900
55 G A -0.9150
56 I A -0.6848
57 P A -1.2873
58 D A -2.1986
59 R A -1.2747
60 F A 0.0000
61 S A -1.3503
62 G A -1.0818
63 S A -0.7821
64 S A -0.6327
65 S A -0.9193
66 G A -1.4094
67 N A -1.5279
68 T A -0.8297
69 A A 0.0000
70 S A 0.0000
71 L A 0.0000
72 T A 0.0000
73 I A 0.0000
74 T A -1.0869
75 G A -0.8078
76 A A 0.0000
77 Q A -1.3113
78 A A -1.1495
79 E A -2.1943
80 D A 0.0000
81 E A -1.6927
82 A A 0.0000
83 D A 0.0000
84 Y A 0.0000
85 Y A 0.0000
86 C A 0.0000
87 N A 0.0000
88 S A 0.0000
89 A A 0.0000
90 D A -1.2776
91 S A -1.4166
92 S A -0.8325
93 G A -0.8105
94 N A -1.5024
95 H A -1.2255
96 V A -0.5798
97 V A -0.6202
98 F A -0.4379
99 G A 0.0000
100 G A -1.6011
101 G A 0.0000
102 T A 0.0000
103 K A -1.6053
104 L A 0.0000
105 T A -0.4161
106 V A 0.0000
107 L A -0.3272
108 G A -0.7198
109 Q A -1.5722
110 P A -1.4991
111 K A -2.2856
112 A A -1.3967
113 A A -0.7235
114 P A 0.0000
115 S A -0.1749
116 V A -0.3787
117 T A -0.2698
118 L A -0.1893
119 F A 0.0944
120 P A -0.0285
121 P A -0.5094
122 S A -1.1162
123 S A -1.7403
124 E A -2.5067
125 E A 0.0000
126 L A -2.0790
127 Q A -2.4090
128 A A -1.9579
129 N A -2.7500
130 K A -2.7160
131 A A 0.0000
132 T A 0.0000
133 L A 0.0000
134 V A 0.0000
135 C A 0.0000
136 L A 0.0000
137 I A 0.0000
138 S A -0.6252
139 D A -1.2780
140 F A 0.0000
141 Y A 0.0000
142 P A 0.0000
143 G A -1.0609
144 A A -0.3461
145 V A -0.0870
146 T A -0.0830
147 V A 0.2194
148 A A -0.4061
149 W A 0.0000
150 K A -1.0020
151 A A 0.0000
152 D A -1.5768
153 S A -1.0178
154 S A -0.8583
155 P A -0.9097
156 V A -0.8874
157 K A -1.6883
158 A A -0.8149
159 G A -0.6388
160 V A -0.4885
161 E A -0.4974
162 T A -0.0714
163 T A -0.1793
164 T A -0.5007
165 P A -0.5774
166 S A -1.2486
167 K A -2.5263
168 Q A -1.9433
169 S A -1.4223
170 N A -1.8011
171 N A -2.3576
172 K A -2.2336
173 Y A -1.3498
174 A A 0.0000
175 A A 0.0000
176 S A 0.0000
177 S A 0.0000
178 Y A 0.0000
179 L A 0.0000
180 S A -0.5417
181 L A 0.0000
182 T A -1.8971
183 P A -2.4996
184 E A -3.1882
185 Q A -2.3813
186 W A 0.0000
187 K A -3.1318
188 S A -2.4017
189 H A -2.4028
190 K A -2.4667
191 S A -1.5428
192 Y A 0.0000
193 S A 0.0000
194 C A 0.0000
195 Q A -0.9151
196 V A 0.0000
197 T A -0.6684
198 H A 0.0000
199 E A -2.3091
200 G A -1.3923
201 S A -1.0669
202 T A -0.7045
203 V A -0.6183
204 E A -2.0566
205 K A -1.6938
206 T A -0.9956
207 V A -0.2706
208 A A -0.8583
209 P A -1.1700
1 E B -2.1401
2 V B -1.3658
3 Q B -1.3146
4 L B 0.0358
5 V B 1.1253
6 Q B 0.0000
7 S B -0.6009
8 G B -0.9164
9 G B -0.4135
10 G B -0.1191
11 V B 0.9792
12 E B -0.8263
13 R B -2.2171
14 P B -2.0059
15 G B -1.7153
16 G B -1.2812
17 S B -1.4376
18 L B -1.1950
19 R B -2.3201
20 L B 0.0000
21 S B -0.4995
22 C B 0.0000
23 A B -0.1228
24 A B 0.0000
25 S B -1.0346
26 G B -1.3377
27 F B -0.8519
28 T B -0.5947
29 F B 0.0000
30 D B -1.8807
31 D B -1.3196
32 Y B -0.3805
33 A B 0.0000
34 M B 0.0000
35 S B 0.0000
36 W B 0.0000
37 V B 0.0000
38 R B 0.0000
39 Q B -0.8168
40 A B -1.1526
41 P B -0.9333
42 G B -1.5772
43 K B -2.2726
44 G B -1.4510
45 L B 0.0000
46 E B -0.9814
47 W B 0.0000
48 V B 0.0000
49 S B 0.0000
50 G B 0.0000
51 I B 0.0000
52 N B 0.0000
53 W B 0.0000
54 Q B -1.7123
55 G B -1.3450
56 G B -1.1937
57 S B -1.1354
58 T B -0.4290
59 G B 0.0000
60 Y B -1.2485
61 A B -1.6488
62 D B -2.5362
63 S B -1.9038
64 V B 0.0000
65 K B -2.6312
66 G B -1.7678
67 R B -1.8097
68 V B 0.0000
69 T B -1.0647
70 I B 0.0000
71 S B -0.6848
72 R B -1.2132
73 D B -1.6887
74 N B -2.0208
75 A B -1.4865
76 K B -2.4187
77 N B -1.9859
78 S B -1.1262
79 L B 0.0000
80 Y B -0.6709
81 L B 0.0000
82 Q B -1.8080
83 M B 0.0000
84 N B -1.5802
85 S B -1.4656
86 L B 0.0000
87 R B -2.8134
88 A B -2.0924
89 E B -2.3702
90 D B 0.0000
91 T B -0.7635
92 A B 0.0000
93 V B -0.0066
94 Y B 0.0000
95 Y B 0.0000
96 C B 0.0000
97 A B 0.0000
98 K B 0.0000
99 I B 0.0000
100 L B 0.2446
101 G B -0.2819
102 A B 0.0000
103 G B 0.0000
104 R B -0.7761
105 G B 0.0000
106 W B 0.0000
107 Y B 0.0000
108 F B 0.0000
109 D B 0.3164
110 Y B 0.3542
111 W B 0.0000
112 G B 0.0000
113 K B -1.7014
114 G B -0.8497
115 T B 0.0000
116 T B -0.1915
117 V B 0.0000
118 T B -0.2228
119 V B 0.0000
120 S B -1.0014
121 S B -1.1154
122 A B -0.6035
123 S B -0.6457
124 T B -0.6463
125 K B -1.0532
126 G B -1.2736
127 P B -0.5699
128 S B -0.2938
129 V B 0.0000
130 F B -0.5996
131 P B -1.0172
132 L B 0.0000
133 A B -1.2136
134 P B -0.8353
143 T B -0.2766
144 A B -0.1818
145 A B -0.1116
146 L B 0.0000
147 G B 0.0000
148 C B 0.0000
149 L B 0.0000
150 V B 0.0000
151 K B -0.2598
152 D B -0.4416
153 Y B 0.0000
154 F B -0.4879
155 P B -0.8693
156 E B -1.2853
157 P B -1.1189
158 V B -0.5881
159 T B -0.5658
160 V B 0.0657
161 S B -0.2812
162 W B 0.0000
163 N B -0.6836
164 S B -0.5608
165 G B -0.3371
166 A B -0.1465
167 L B 0.0370
168 T B -0.1017
169 S B -0.2187
170 G B -0.2337
171 V B 0.1829
172 H B -0.1841
173 T B -0.0479
174 F B 0.0000
175 P B -0.2130
176 A B -0.0811
177 V B 0.0000
178 L B 0.3178
179 Q B -0.0850
180 S B -0.2707
181 S B -0.2820
182 G B -0.0550
183 L B -0.1270
184 Y B -0.0136
185 S B 0.0000
186 L B 0.0000
187 S B 0.0000
188 S B 0.0000
189 V B 0.1522
190 V B 0.0000
191 T B -0.1911
192 V B 0.0000
193 P B -0.4013
194 S B -0.4650
195 S B -0.5942
196 S B -0.6455
197 L B -0.7249
198 G B -0.9250
199 T B -0.7811
200 Q B -1.2906
201 T B -1.1062
202 Y B 0.0000
203 I B -1.4097
204 C B 0.0000
205 N B -1.4493
206 V B 0.0000
207 N B -1.8928
208 H B 0.0000
209 K B -2.8068
210 P B -1.7021
211 S B -1.7721
212 N B -2.5747
213 T B -2.0912
214 K B -2.7989
215 V B -1.8804
216 D B -2.7904
217 K B -2.5208
218 K B -2.6866
219 V B 0.0000
220 E B -2.9086
221 P B -2.1107
222 K B -2.2930
21 S S -0.9853
22 S S -1.4739
23 P S -1.7543
24 S S -1.4386
25 E S -2.1248
26 G S -1.7907
27 L S -1.2568
28 C S 0.0000
29 P S -0.1435
30 P S -0.3863
31 G S 0.0000
32 H S -0.0640
33 H S 0.7243
34 I S -0.9454
35 S S 0.0000
36 E S -2.7625
37 D S -3.4469
38 G S -3.0956
39 R S -3.5595
40 D S -3.1402
41 C S 0.0000
42 I S 0.1028
43 S S -0.0603
44 C S 0.0000
45 K S -1.3506
46 Y S -0.0495
47 G S -0.6561
48 Q S -1.2027
49 D S 0.0000
50 Y S -0.5698
51 S S 0.0000
52 T S -0.7211
53 H S -0.9049
54 W S 0.0723
55 N S 0.0000
56 D S -1.0666
57 L S 1.3769
58 L S 1.6798
59 F S 2.4761
60 C S 0.0000
61 L S 1.0022
62 R S -1.2031
63 C S -1.0717
64 T S -0.4314
65 R S 0.0000
66 C S 0.0000
67 D S -0.3723
68 S S 0.0000
69 G S 0.0000
70 E S 0.0000
71 V S 0.0257
72 E S 0.3629
73 L S 1.3691
74 S S 0.4096
75 P S -0.0483
76 C S 0.0000
77 T S -0.6085
78 T S -0.7276
79 T S -0.9404
80 R S -1.6439
81 N S -1.0973
82 T S 0.0000
83 V S 0.6495
84 C S 0.0000
85 Q S 0.1097
86 C S 0.0000
87 E S -1.4492
88 E S -2.1409
89 G S 0.0000
90 T S 0.0000
91 F S -0.8772
92 R S -1.1575
97 P S -1.1497
98 E S -2.0729
99 M S -1.1328
100 C S 0.0000
101 R S -2.3841
102 K S -1.9056
103 C S 0.0000
104 R S -1.8672
105 T S -0.9278
106 G S -0.8810
107 C S -0.3403
108 P S -0.6866
109 R S -1.6380
110 G S -0.7102
111 M S 0.3305
116 D S -2.1652
117 C S -1.2978
118 T S -0.5591
119 P S -0.5252
120 W S 0.1548
121 S S -0.6558
122 D S -1.3586
123 I S -1.5399
124 E S -1.8146
125 C S -0.2244
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Laboratory of Theory of Biopolymers 2018