Project name: 2bdc74cab07f7f4

Status: done

Started: 2025-06-03 05:04:11
Settings
Chain sequence(s) H: QVQLVESGGGVVQPGRSLRLSCAASGFTFSSYGMHWVRQAPGKGLEWVSFLWYDGTNKNYVESVKGRFTISRDNSKNMLYLEMNSLRAEDTAVYYCARDHDFRSGYEGWFDPWGQGTLVTVSS
L: EIVLTQSPATLSLSPGERATLSCRASQSVSSYLAWYQQKPGQAPRLLIYDASNRATGIPARFSGSGSGTDFTLTISSLEPEDFAVYYCQHRSNWPPTFGGGTKVEIK
input PDB
Selected Chain(s) H,L
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                                          (00:01:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:50)
Show buried residues

Minimal score value
-2.7564
Maximal score value
1.9308
Average score
-0.5247
Total score value
-120.692

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 Q H -0.9458
2 V H 0.0367
3 Q H -0.5091
4 L H 0.0000
5 V H 0.4159
6 E H 0.0000
7 S H -0.2031
8 G H -0.5105
9 G H 0.3562
11 G H 1.0143
12 V H 1.9308
13 V H 0.1755
14 Q H -1.0699
15 P H -1.9707
16 G H -2.0819
17 R H -2.6540
18 S H -1.7833
19 L H -0.8703
20 R H -1.3051
21 L H 0.0000
22 S H -0.2505
23 C H 0.0000
24 A H -0.2388
25 A H 0.0000
26 S H -0.4026
27 G H -0.4336
28 F H -0.0148
29 T H -0.1009
30 F H 0.0000
35 S H -0.4206
36 S H 0.0853
37 Y H 0.4394
38 G H 0.0000
39 M H 0.0000
40 H H 0.0000
41 W H 0.0000
42 V H 0.0000
43 R H 0.0000
44 Q H -0.6105
45 A H -1.0157
46 P H -0.9543
47 G H -1.4577
48 K H -2.2682
49 G H -1.3737
50 L H 0.0000
51 E H -0.8150
52 W H 0.0000
53 V H 0.0000
54 S H 0.0000
55 F H 0.0000
56 L H 0.0000
57 W H 0.1238
58 Y H 0.6546
59 D H -0.3910
62 G H -0.5836
63 T H -0.5770
64 N H -1.0171
65 K H -1.5032
66 N H -1.1725
67 Y H -1.2506
68 V H -1.4421
69 E H -2.4157
70 S H -1.8887
71 V H 0.0000
72 K H -2.6125
74 G H -1.7435
75 R H -1.6376
76 F H 0.0000
77 T H -0.9979
78 I H 0.0000
79 S H -0.4179
80 R H 0.0000
81 D H -1.4378
82 N H -1.6266
83 S H -1.5636
84 K H -2.3747
85 N H -1.8095
86 M H -0.9040
87 L H 0.0000
88 Y H -0.2450
89 L H 0.0000
90 E H -0.9073
91 M H 0.0000
92 N H -1.9761
93 S H -1.8100
94 L H 0.0000
95 R H -2.3675
96 A H -1.5222
97 E H -2.1908
98 D H 0.0000
99 T H -0.2483
100 A H 0.0000
101 V H 0.8166
102 Y H 0.0000
103 Y H 0.0000
104 C H 0.0000
105 A H 0.0000
106 R H -0.3546
107 D H 0.0000
108 H H -0.0243
109 D H 0.2738
110 F H 1.0341
111 R H -0.5818
111A S H -0.5639
112B G H -0.3238
112A Y H 0.3525
112 E H 0.0000
113 G H 0.0000
114 W H 0.0000
115 F H 0.0000
116 D H -0.6098
117 P H -0.4345
118 W H 0.0000
119 G H 0.0000
120 Q H -1.1615
121 G H -0.1771
122 T H 0.0000
123 L H 1.6988
124 V H 0.0000
125 T H 0.6251
126 V H -0.4153
127 S H -0.0622
128 S H -0.1784
1 E L -1.4873
2 I L 0.0000
3 V L 0.9210
4 L L 0.0000
5 T L -0.3308
6 Q L -0.4619
7 S L -0.5724
8 P L -0.3797
9 A L -0.3453
10 T L -0.4051
11 L L -0.1005
12 S L -0.2062
13 L L -0.4941
14 S L -0.9669
15 P L -1.4173
16 G L -1.8754
17 E L -2.1421
18 R L -2.6359
19 A L 0.0000
20 T L -0.6366
21 L L 0.0000
22 S L -0.5789
23 C L 0.0000
24 R L -1.4484
25 A L 0.0000
26 S L -0.4666
27 Q L -0.9436
28 S L -0.9345
29 V L 0.0000
36 S L -0.5640
37 S L -0.4267
38 Y L -0.1165
39 L L 0.0000
40 A L 0.0000
41 W L 0.0000
42 Y L 0.0000
43 Q L 0.0000
44 Q L -0.7756
45 K L -1.1614
46 P L -0.8391
47 G L -1.3564
48 Q L -1.9753
49 A L -1.3574
50 P L 0.0000
51 R L -1.2523
52 L L 0.0000
53 L L 0.0000
54 I L 0.0000
55 Y L -0.5413
56 D L -0.6441
57 A L 0.0000
65 S L -0.9941
66 N L -1.4872
67 R L -1.4785
68 A L 0.0000
69 T L -0.6406
70 G L -0.6309
71 I L 0.0000
72 P L -0.5423
74 A L -0.3522
75 R L -0.9461
76 F L 0.0000
77 S L -0.7100
78 G L -0.7309
79 S L -0.6883
80 G L -0.8452
83 S L -0.8731
84 G L -0.8734
85 T L -1.2145
86 D L -1.5431
87 F L 0.0000
88 T L -0.5799
89 L L 0.0000
90 T L -0.6300
91 I L 0.0000
92 S L -1.4707
93 S L -1.9372
94 L L 0.0000
95 E L -2.7564
96 P L -1.7295
97 E L -2.3615
98 D L 0.0000
99 F L -0.4318
100 A L 0.0000
101 V L 0.0177
102 Y L 0.0000
103 Y L 0.0000
104 C L 0.0000
105 Q L 0.0000
106 H L 0.0000
107 R L -0.3283
108 S L -0.4906
109 N L -1.0273
114 W L -0.4564
115 P L -0.8399
116 P L 0.0000
117 T L -0.3894
118 F L 0.0000
119 G L 0.0000
120 G L -0.6474
121 G L -0.7520
122 T L 0.0000
123 K L -0.8291
124 V L 0.0000
125 E L 0.1313
126 I L 0.9295
127 K L -0.8954
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Laboratory of Theory of Biopolymers 2018