Project name: 542 [mutate: YW31B] [mutate: WH31B]

Status: done

Started: 2025-07-21 04:01:32
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Chain sequence(s) A: DIQMTQSPSSLSASVGDRVTITCRASENIYSYLAWYQQKPGKSPKVLVYNAKTLAEGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQSHFGIPWTFGGGTKVEIK
B: QVQLQESGPGLVKPSETLSITCTVSGFSLTWYGINWVRQPPGKGLEWLGMIWGDGSRDYNSALKSRLTISKDTSKSQVSLKLSSVTAADTAVYYCARVQIRHGWNEGVNDYWGQGTTVTVSS
input PDB
Selected Chain(s) A,B
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues WH31B
Energy difference between WT (input) and mutated protein (by FoldX) -0.0288445 kcal/mol
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]       FoldX:    Building mutant model                                                       (00:00:45)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:50)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:36)
Show buried residues

Minimal score value
-2.7342
Maximal score value
1.0101
Average score
-0.6302
Total score value
-144.3258

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 D A -2.1567
2 I A -1.6107
3 Q A -2.0879
4 M A 0.0000
5 T A -1.1109
6 Q A -0.9415
7 S A -0.6057
8 P A -0.5236
9 S A -0.7395
10 S A -0.9283
11 L A -0.5404
12 S A -0.9532
13 A A 0.0000
14 S A -0.6626
15 V A 0.2360
16 G A -0.7362
17 D A -1.5503
18 R A -2.2583
19 V A 0.0000
20 T A -0.6014
21 I A 0.0000
22 T A -0.7362
23 C A 0.0000
24 R A -2.3239
25 A A 0.0000
26 S A -2.2204
27 E A -2.7342
28 N A -1.3622
29 I A 0.0000
30 Y A 0.6356
31 S A -0.0160
32 Y A 0.4451
33 L A 0.0000
34 A A 0.0000
35 W A 0.0000
36 Y A 0.0000
37 Q A 0.0000
38 Q A 0.0000
39 K A -1.5701
40 P A -1.1343
41 G A -1.6941
42 K A -2.6059
43 S A -1.6106
44 P A 0.0000
45 K A -1.4647
46 V A 0.0000
47 L A 0.0000
48 V A 0.0000
49 Y A -0.3759
50 N A -0.5303
51 A A 0.0000
52 K A -1.7985
53 T A -0.9424
54 L A -0.4983
55 A A -1.0759
56 E A -1.9193
57 G A -1.2352
58 V A -0.7639
59 P A -0.5199
60 S A -0.3979
61 R A -0.7946
62 F A 0.0000
63 S A -0.6311
64 G A 0.0000
65 S A -1.1997
66 G A -1.1935
67 S A -0.8963
68 G A -0.8891
69 T A -1.8378
70 D A -2.5138
71 F A 0.0000
72 T A -0.9147
73 L A 0.0000
74 T A -0.5863
75 I A 0.0000
76 S A -1.3517
77 S A -1.1667
78 L A 0.0000
79 Q A -0.7214
80 P A -0.9086
81 E A -1.2739
82 D A 0.0000
83 F A -0.6078
84 A A 0.0000
85 T A -0.8109
86 Y A 0.0000
87 Y A 0.0000
88 C A 0.0000
89 Q A 0.0000
90 S A 0.0000
91 H A 0.0000
92 F A 1.0101
93 G A 0.5579
94 I A 0.2726
95 P A -0.1949
96 W A 0.0000
97 T A -0.4862
98 F A 0.0000
99 G A 0.0000
100 G A -1.1991
101 G A 0.0000
102 T A 0.0000
103 K A -1.5208
104 V A 0.0000
105 E A -1.4879
106 I A -0.9917
107 K A -1.5005
1 Q B -1.5326
2 V B -0.9177
3 Q B -1.6486
4 L B 0.0000
5 Q B -1.4922
6 E B 0.0000
7 S B -0.7730
8 G B -0.4794
9 P B -0.1882
10 G B -0.0316
11 L B 0.5234
12 V B 0.0000
13 K B -1.5732
14 P B -1.2376
15 S B -1.3512
16 E B -1.9099
17 T B -1.3900
18 L B 0.0000
19 S B -0.8948
20 I B 0.0000
21 T B -0.7148
22 C B 0.0000
23 T B -1.2273
24 V B 0.0000
25 S B -1.2693
26 G B -1.0628
27 F B -0.5166
28 S B -0.5940
29 L B 0.0000
30 T B -1.0928
31 H B -1.1664 mutated: WH31B
32 Y B -0.4115
33 G B 0.0000
34 I B 0.0000
35 N B 0.0000
36 W B 0.0000
37 V B 0.0000
38 R B 0.0000
39 Q B -0.7681
40 P B -0.8872
41 P B -1.0116
42 G B -1.4750
43 K B -2.2461
44 G B -1.3838
45 L B 0.0000
46 E B -0.8643
47 W B 0.0000
48 L B 0.0000
49 G B 0.0000
50 M B 0.0000
51 I B 0.0000
52 W B 0.0000
53 G B -1.2328
54 D B -2.0627
55 G B -1.4607
56 S B -1.3205
57 R B -1.5649
58 D B -1.1366
59 Y B -0.9456
60 N B -0.9722
61 S B -1.1427
62 A B -0.6301
63 L B 0.0000
64 K B -2.0478
65 S B -1.2764
66 R B -1.3366
67 L B 0.0000
68 T B -1.1214
69 I B 0.0000
70 S B -0.9358
71 K B -1.3683
72 D B -1.9843
73 T B -1.4839
74 S B -1.5374
75 K B -2.4172
76 S B -1.6570
77 Q B -1.7796
78 V B 0.0000
79 S B -0.8524
80 L B 0.0000
81 K B -1.4075
82 L B 0.0000
83 S B -1.1191
84 S B -1.0649
85 V B 0.0000
86 T B -0.5879
87 A B -0.2044
88 A B 0.0188
89 D B 0.0000
90 T B 0.0920
91 A B 0.0000
92 V B 0.1034
93 Y B 0.0000
94 Y B 0.0000
95 C B 0.0000
96 A B 0.0000
97 R B 0.0000
98 V B 0.0000
99 Q B -0.2241
100 I B 0.0352
101 R B -0.7647
102 H B -1.0986
103 G B -0.3135
104 W B 0.4023
105 N B 0.0111
106 E B -0.0897
107 G B 0.0000
108 V B 0.0000
109 N B 0.0000
110 D B -0.4370
111 Y B 0.1180
112 W B -0.5676
113 G B 0.0000
114 Q B -1.8330
115 G B 0.0000
116 T B -0.4954
117 T B -0.1139
118 V B 0.0000
119 T B 0.0517
120 V B 0.0000
121 S B -0.3670
122 S B -0.5559
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Laboratory of Theory of Biopolymers 2018