Project name: WTT

Status: done

Started: 2026-07-09 16:25:50
Settings
Chain sequence(s) A: MASHRLLLLCLAGLVFVSEAGPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
C: MASHRLLLLCLAGLVFVSEAGPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
B: MASHRLLLLCLAGLVFVSEAGPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
D: MASHRLLLLCLAGLVFVSEAGPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
input PDB
Selected Chain(s) A,B,C,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                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:08:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:20)
Show buried residues

Minimal score value
-3.2913
Maximal score value
3.7447
Average score
-0.5107
Total score value
-300.293

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 M A 0.8968
2 A A -0.0649
3 S A -0.7087
4 H A -1.1707
5 R A -1.0007
6 L A 1.7605
7 L A 2.9199
8 L A 3.6380
9 L A 3.7391
10 C A 2.7876
11 L A 2.6508
12 A A 1.6546
13 G A 1.6238
14 L A 3.0783
15 V A 3.4799
16 F A 3.1810
17 V A 1.7101
18 S A -0.0345
19 E A -1.7486
20 A A -1.3678
21 G A -1.3786
22 P A -1.5136
23 T A -0.6964
24 G A -1.0440
25 T A -1.5958
26 G A -2.0876
27 E A -2.6420
28 S A -2.0368
29 K A -2.5912
30 C A 0.0000
31 P A 0.0000
32 L A 0.0000
33 M A -0.2886
34 V A 0.0000
35 K A -0.2554
36 V A 0.0000
37 L A 0.1699
38 D A 0.0000
39 A A 0.0000
40 V A -0.0291
41 R A -0.8106
42 G A 0.0000
43 S A -0.1830
44 P A -0.4584
45 A A 0.0000
46 I A -0.7593
47 N A -1.7408
48 V A 0.0000
49 A A -1.0181
50 V A 0.0000
51 H A -0.6100
52 V A 0.0000
53 F A -0.6720
54 R A -1.2698
55 K A -1.6363
56 A A -1.7830
57 A A -1.5149
58 D A -2.6478
59 D A -2.9111
60 T A -1.9390
61 W A -1.4378
62 E A -2.0869
63 P A -0.4373
64 F A -0.2348
65 A A 0.0000
66 S A -0.8787
67 G A -1.5116
68 K A -2.0284
69 T A 0.0000
70 S A -1.6466
71 E A -2.0615
72 S A -1.1376
73 G A 0.0000
74 E A -0.9983
75 L A 0.0000
76 H A 0.0000
77 G A -0.9305
78 L A 0.0000
79 T A -1.3003
80 T A -2.0994
81 E A -3.2913
82 E A -3.1485
83 E A -2.6461
84 F A 0.0000
85 V A -1.4752
86 E A -2.2439
87 G A -1.0933
88 I A -0.5681
89 Y A 0.0000
90 K A -0.5407
91 V A 0.0000
92 E A -0.6163
93 I A 0.0000
94 D A -1.2157
95 T A 0.0000
96 K A -1.5332
97 S A -1.2972
98 Y A 0.0000
99 W A 0.0000
100 K A -1.6810
101 A A -0.5887
102 L A 0.1476
103 G A -0.4856
104 I A -0.1684
105 S A -0.6513
106 P A -0.7145
107 F A 0.0000
108 H A 0.0000
109 E A -0.8187
110 H A -0.8169
111 A A 0.0000
112 E A 0.0000
113 V A 0.0000
114 V A 0.0000
115 F A 0.0000
116 T A -0.8962
117 A A 0.0000
118 N A -1.8445
119 D A -2.5257
120 S A -1.5758
121 G A -1.3230
122 P A -1.9988
123 R A -1.6112
124 R A -1.1425
125 Y A 0.0000
126 T A -0.0217
127 I A 0.0000
128 A A -0.0299
129 A A 0.0000
130 L A 0.2433
131 L A 0.0000
132 S A 0.0000
133 P A 0.0000
134 Y A 0.0876
135 S A 0.0000
136 Y A 0.0000
137 S A 0.0756
138 T A 0.0000
139 T A 0.0000
140 A A 0.0000
141 V A 0.2187
142 V A -0.0023
143 T A -0.8675
144 N A -1.7996
145 P A -2.2825
146 K A -2.8867
147 E A -2.8401
1 M B 0.8954
2 A B -0.0716
3 S B -0.7095
4 H B -1.1719
5 R B -0.9901
6 L B 1.7650
7 L B 2.9112
8 L B 3.6405
9 L B 3.7447
10 C B 2.7926
11 L B 2.6590
12 A B 1.6644
13 G B 1.6232
14 L B 3.0824
15 V B 3.4898
16 F B 3.1971
17 V B 1.7416
18 S B -0.0286
19 E B -1.7636
20 A B -1.3989
21 G B -1.4219
22 P B -1.5245
23 T B -0.6713
24 G B -1.0204
25 T B -1.5627
26 G B -2.0816
27 E B -2.6405
28 S B -2.0461
29 K B -2.5504
30 C B 0.0000
31 P B 0.0000
32 L B 0.0000
33 M B 0.0000
34 V B 0.0000
35 K B -0.3047
36 V B 0.0000
37 L B 0.1902
38 D B 0.0000
39 A B 0.0000
40 V B -0.0165
41 R B -0.7909
42 G B 0.0000
43 S B -0.1903
44 P B -0.4664
45 A B 0.0000
46 I B -0.8961
47 N B -1.8689
48 V B 0.0000
49 A B -1.1418
50 V B 0.0000
51 H B -0.6495
52 V B 0.0000
53 F B -0.6818
54 R B -1.2918
55 K B -1.6057
56 A B -1.7700
57 A B -1.5047
58 D B -2.6404
59 D B -2.9010
60 T B -1.9338
61 W B -1.4275
62 E B -2.0877
63 P B -0.4431
64 F B -0.2291
65 A B 0.0000
66 S B -0.9177
67 G B -1.5549
68 K B -2.2503
69 T B 0.0000
70 S B -1.6921
71 E B -2.0911
72 S B -1.1230
73 G B 0.0000
74 E B 0.0000
75 L B 0.0000
76 H B 0.0000
77 G B -0.9517
78 L B 0.0000
79 T B 0.0000
80 T B -1.9012
81 E B -2.8592
82 E B -2.9724
83 E B -2.5872
84 F B 0.0000
85 V B -1.4984
86 E B -2.3020
87 G B -1.1127
88 I B -0.5681
89 Y B 0.0000
90 K B -0.5339
91 V B 0.0000
92 E B -0.6332
93 I B 0.0000
94 D B -1.3089
95 T B 0.0000
96 K B -1.5313
97 S B -1.3443
98 Y B 0.0000
99 W B 0.0000
100 K B -1.6843
101 A B -0.5973
102 L B 0.1397
103 G B -0.4898
104 I B -0.1576
105 S B -0.6067
106 P B -0.6950
107 F B 0.0000
108 H B 0.0000
109 E B -0.8267
110 H B -0.8458
111 A B 0.0000
112 E B 0.0000
113 V B 0.0000
114 V B 0.0000
115 F B 0.0000
116 T B -0.8754
117 A B 0.0000
118 N B -1.8725
119 D B -2.5418
120 S B -1.5743
121 G B -1.3670
122 P B -1.9753
123 R B -1.6326
124 R B -1.1676
125 Y B 0.0000
126 T B -0.0650
127 I B 0.0000
128 A B -0.0514
129 A B 0.0000
130 L B 0.2624
131 L B 0.0000
132 S B 0.0000
133 P B 0.0000
134 Y B 0.1068
135 S B 0.0000
136 Y B 0.0000
137 S B 0.0839
138 T B 0.0000
139 T B 0.0000
140 A B 0.0000
141 V B 0.1848
142 V B -0.0659
143 T B -0.9740
144 N B -2.0110
145 P B -2.4006
146 K B -2.9545
147 E B -2.9000
1 M C 0.8952
2 A C -0.0685
3 S C -0.7033
4 H C -1.1693
5 R C -0.9891
6 L C 1.7523
7 L C 2.9125
8 L C 3.6285
9 L C 3.7292
10 C C 2.7846
11 L C 2.6461
12 A C 1.6526
13 G C 1.6108
14 L C 3.0670
15 V C 3.4865
16 F C 3.1964
17 V C 1.7494
18 S C -0.0325
19 E C -1.7775
20 A C -1.4098
21 G C -1.4305
22 P C -1.5807
23 T C -0.7102
24 G C -1.0659
25 T C -1.6300
26 G C -2.1246
27 E C -2.6564
28 S C -2.0574
29 K C -2.5713
30 C C 0.0000
31 P C 0.0000
32 L C 0.0000
33 M C -0.3155
34 V C 0.0000
35 K C -0.3461
36 V C 0.0000
37 L C 0.1480
38 D C 0.0000
39 A C 0.0000
40 V C -0.0187
41 R C -0.7880
42 G C 0.0000
43 S C -0.1930
44 P C -0.4994
45 A C 0.0000
46 I C -0.9216
47 N C -1.8898
48 V C 0.0000
49 A C -1.1007
50 V C 0.0000
51 H C -0.6277
52 V C 0.0000
53 F C -0.7133
54 R C -1.3117
55 K C -1.6254
56 A C -1.7826
57 A C -1.5238
58 D C -2.6484
59 D C -2.9030
60 T C -1.9565
61 W C -1.4556
62 E C -2.1238
63 P C -0.4623
64 F C -0.2440
65 A C 0.0000
66 S C -0.9296
67 G C -1.6513
68 K C -2.3272
69 T C 0.0000
70 S C -1.7696
71 E C -2.1329
72 S C -1.1851
73 G C 0.0000
74 E C -1.1108
75 L C 0.0000
76 H C 0.0000
77 G C -0.9305
78 L C 0.0000
79 T C -1.2356
80 T C -1.9760
81 E C -3.0751
82 E C -3.0269
83 E C -2.5395
84 F C 0.0000
85 V C -1.4472
86 E C -2.2331
87 G C -1.0382
88 I C -0.4009
89 Y C 0.0000
90 K C -0.5101
91 V C 0.0000
92 E C -0.6211
93 I C 0.0000
94 D C -1.1557
95 T C 0.0000
96 K C -1.2668
97 S C -1.1667
98 Y C 0.0000
99 W C 0.0000
100 K C -1.6064
101 A C -0.5508
102 L C 0.1475
103 G C -0.4825
104 I C -0.1217
105 S C -0.5989
106 P C -0.6442
107 F C 0.0000
108 H C 0.0000
109 E C -0.7331
110 H C -0.7863
111 A C 0.0000
112 E C 0.0000
113 V C 0.0000
114 V C 0.0000
115 F C 0.0000
116 T C -0.7710
117 A C 0.0000
118 N C -1.8471
119 D C -2.5126
120 S C -1.5772
121 G C -1.3339
122 P C -1.9842
123 R C -1.6279
124 R C -1.1844
125 Y C 0.0000
126 T C -0.0516
127 I C 0.0000
128 A C -0.0598
129 A C 0.0000
130 L C 0.2395
131 L C 0.0000
132 S C 0.0000
133 P C 0.0000
134 Y C 0.0832
135 S C 0.0000
136 Y C 0.0000
137 S C 0.0780
138 T C 0.0000
139 T C 0.0000
140 A C 0.0000
141 V C 0.1918
142 V C -0.0484
143 T C -0.9027
144 N C -1.8580
145 P C -2.2531
146 K C -2.8725
147 E C -2.8352
1 M D 0.8957
2 A D -0.0704
3 S D -0.7141
4 H D -1.1764
5 R D -0.9963
6 L D 1.7729
7 L D 2.9226
8 L D 3.6389
9 L D 3.7379
10 C D 2.7883
11 L D 2.6477
12 A D 1.6551
13 G D 1.6171
14 L D 3.0907
15 V D 3.5126
16 F D 3.2362
17 V D 1.8106
18 S D 0.0188
19 E D -1.7590
20 A D -1.3998
21 G D -1.4325
22 P D -1.5861
23 T D -0.7095
24 G D -1.2515
25 T D -1.6325
26 G D -2.1241
27 E D -2.6529
28 S D -2.0800
29 K D -2.5773
30 C D 0.0000
31 P D 0.0000
32 L D 0.0000
33 M D 0.0000
34 V D 0.0000
35 K D -0.4293
36 V D 0.0000
37 L D 0.1916
38 D D 0.0000
39 A D 0.0000
40 V D 0.0110
41 R D -0.6966
42 G D 0.0000
43 S D -0.1327
44 P D -0.4425
45 A D 0.0000
46 I D -0.7606
47 N D -1.8332
48 V D 0.0000
49 A D -1.1533
50 V D 0.0000
51 H D -0.7150
52 V D 0.0000
53 F D -0.7172
54 R D -1.2735
55 K D -1.6118
56 A D -1.7719
57 A D -1.5115
58 D D -2.6413
59 D D -2.8921
60 T D -1.9215
61 W D -1.3882
62 E D -2.0880
63 P D -0.4423
64 F D -0.2328
65 A D 0.0000
66 S D -0.9517
67 G D -1.6004
68 K D -2.3328
69 T D 0.0000
70 S D -1.7338
71 E D -2.1306
72 S D -1.1701
73 G D 0.0000
74 E D -1.1434
75 L D 0.0000
76 H D 0.0000
77 G D -0.9519
78 L D 0.0000
79 T D -1.2455
80 T D -1.9621
81 E D -3.0551
82 E D -3.0159
83 E D -2.5322
84 F D 0.0000
85 V D -1.3814
86 E D -2.1662
87 G D -1.0001
88 I D -0.4428
89 Y D 0.0000
90 K D -0.5148
91 V D 0.0000
92 E D -0.6531
93 I D 0.0000
94 D D -1.2402
95 T D 0.0000
96 K D -1.3089
97 S D -1.2705
98 Y D 0.0000
99 W D 0.0000
100 K D -1.6266
101 A D -0.5704
102 L D 0.1484
103 G D -0.4855
104 I D -0.1464
105 S D -0.6157
106 P D -0.6162
107 F D 0.0000
108 H D 0.0000
109 E D -0.5111
110 H D -0.7120
111 A D 0.0000
112 E D 0.0000
113 V D 0.0000
114 V D 0.0000
115 F D 0.0000
116 T D -0.8081
117 A D 0.0000
118 N D 0.0000
119 D D -2.4467
120 S D -1.5333
121 G D -1.2801
122 P D -1.9219
123 R D -1.5756
124 R D -1.1807
125 Y D 0.0000
126 T D -0.1134
127 I D 0.0000
128 A D -0.1022
129 A D 0.0000
130 L D 0.2560
131 L D 0.0000
132 S D 0.0000
133 P D 0.0000
134 Y D 0.0877
135 S D 0.0000
136 Y D 0.0000
137 S D 0.0847
138 T D 0.0000
139 T D 0.0000
140 A D 0.0000
141 V D 0.1764
142 V D -0.0435
143 T D -0.9061
144 N D -1.8638
145 P D -2.2445
146 K D -2.8670
147 E D -2.8351
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Laboratory of Theory of Biopolymers 2018