Project name: 973f65587e8053c

Status: done

Started: 2024-06-16 16:05:54
Settings
Chain sequence(s) H: QVQLQESGGGLVQPGGSLRLSCAASGFTFSSYSMSWVRQAPGKGLEWVAVISYDGSNKYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCARDRYFDLWGRGTLVTVSS
L: QSALTQPASVSGSPGQSITISCTGTSSDIGAYNYVSWYQQYPGKAPKLLIYDVSNRPSGISNRFSGSKSGDTASLTISGLQAEDEADYYCSSFANSGPLFGGGTKVTVL
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                                          (00:00:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:39)
Show buried residues

Minimal score value
-2.639
Maximal score value
1.6252
Average score
-0.572
Total score value
-128.1281

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 -1.0001
2 V H 0.0177
3 Q H -0.6274
4 L H 0.0000
5 Q H -1.3657
6 E H -0.9490
7 S H -0.8883
8 G H -0.7333
9 G H 0.1312
11 G H 0.8037
12 L H 1.4139
13 V H -0.0082
14 Q H -1.3140
15 P H -1.5803
16 G H -1.3994
17 G H -0.9718
18 S H -1.2246
19 L H -0.7464
20 R H -1.7625
21 L H 0.0000
22 S H -0.7246
23 C H 0.0000
24 A H -0.8494
25 A H 0.0000
26 S H -0.7867
27 G H -0.5335
28 F H -0.1154
29 T H -0.1605
30 F H 0.0000
35 S H -0.4860
36 S H 0.0728
37 Y H 0.2700
38 S H -0.0745
39 M H 0.0000
40 S H 0.0000
41 W H 0.0000
42 V H 0.0000
43 R H 0.0000
44 Q H -0.6563
45 A H -1.0429
46 P H -0.8284
47 G H -1.4535
48 K H -2.3004
49 G H -1.5411
50 L H 0.0000
51 E H -1.1971
52 W H 0.0000
53 V H 0.0000
54 A H 0.0000
55 V H 0.2590
56 I H 0.0000
57 S H -0.2539
58 Y H 0.5163
59 D H -0.8528
62 G H -0.8995
63 S H -0.9658
64 N H -1.0567
65 K H -0.4988
66 Y H 0.4887
67 Y H -0.3498
68 A H 0.0000
69 D H -2.5507
70 S H -1.9844
71 V H 0.0000
72 K H -2.3926
74 G H -1.7704
75 R H -1.6163
76 F H 0.0000
77 T H -0.7361
78 I H 0.0000
79 S H -0.5040
80 R H -0.8750
81 D H -1.5766
82 N H -1.6274
83 S H -1.5771
84 K H -2.4257
85 N H -1.8866
86 T H -1.2897
87 L H 0.0000
88 Y H -0.4609
89 L H 0.0000
90 Q H -1.1115
91 M H 0.0000
92 N H -1.5534
93 S H -1.3035
94 L H 0.0000
95 R H -2.3023
96 A H -1.7000
97 E H -2.2400
98 D H 0.0000
99 T H -0.3439
100 A H 0.0000
101 V H 0.5963
102 Y H 0.0000
103 Y H 0.0000
104 C H 0.0000
105 A H 0.0000
106 R H -0.4559
107 D H -0.6994
108 R H -1.1129
114 Y H -0.3895
115 F H 0.0000
116 D H -0.8298
117 L H -0.1395
118 W H 0.0000
119 G H 0.0000
120 R H -2.6390
121 G H -1.1128
122 T H 0.0354
123 L H 1.6252
124 V H 0.0000
125 T H 0.3820
126 V H 0.0000
127 S H -0.6774
128 S H -0.6800
1 Q L -1.6463
2 S L -0.8098
3 A L -0.6048
4 L L 0.0000
5 T L -0.3514
6 Q L -0.4752
7 P L -0.3801
8 A L -0.4469
9 S L -0.5505
11 V L -0.1300
12 S L -0.0203
13 G L 0.0000
14 S L -0.1962
15 P L -0.8577
16 G L -1.4957
17 Q L -1.7780
18 S L -1.1066
19 I L -0.2803
20 T L -0.0491
21 I L 0.0000
22 S L -0.2868
23 C L 0.0000
24 T L -0.6159
25 G L -0.6310
26 T L -0.7040
27 S L -0.7819
28 S L -0.5821
29 D L 0.0000
30 I L 0.0000
31 G L -1.1561
35 A L -0.4272
36 Y L -0.2632
37 N L -0.7600
38 Y L 0.4599
39 V L 0.0000
40 S L 0.0000
41 W L 0.0000
42 Y L 0.0000
43 Q L 0.0000
44 Q L 0.0000
45 Y L -0.9961
46 P L -1.0170
47 G L -1.5849
48 K L -2.4348
49 A L -1.6079
50 P L 0.0000
51 K L -0.6661
52 L L 0.0000
53 L L 0.0000
54 I L 0.0000
55 Y L -0.5800
56 D L -0.7958
57 V L -0.7898
65 S L -1.2194
66 N L -1.8856
67 R L -1.8327
68 P L -1.0858
69 S L -0.8557
70 G L -0.7419
71 I L -0.6605
72 S L -0.9453
74 N L -1.6545
75 R L -1.1335
76 F L 0.0000
77 S L -0.9379
78 G L 0.0000
79 S L -0.8497
80 K L -1.1727
83 S L -0.9515
84 G L -1.2528
85 D L -1.5482
86 T L -0.9993
87 A L 0.0000
88 S L -0.3382
89 L L 0.0000
90 T L -0.2102
91 I L 0.0000
92 S L -1.1105
93 G L -1.2465
94 L L 0.0000
95 Q L -1.6162
96 A L -0.9321
97 E L -1.4584
98 D L 0.0000
99 E L -1.2092
100 A L 0.0000
101 D L -1.0740
102 Y L 0.0000
103 Y L 0.0000
104 C L 0.0000
105 S L 0.0000
106 S L 0.0000
107 F L 0.5661
108 A L -0.2233
109 N L -1.1545
114 S L -0.8650
115 G L 0.0000
116 P L 0.0449
117 L L -0.2148
118 F L 0.0000
119 G L 0.0000
120 G L -1.0400
121 G L -1.0651
122 T L 0.0000
123 K L -1.2154
124 V L 0.0000
125 T L -0.0208
126 V L 0.1429
127 L L 1.3895
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Laboratory of Theory of Biopolymers 2018