Project name: 493d6f48f06df3a

Status: done

Started: 2024-12-30 06:41:38
Settings
Chain sequence(s) G: MDVTIQHPWFKRTLGPFYPSRLFDQFFGEGLFEYDLLPFLSSTISPYYRQSLFRTVLDSGISEVRSDRDKFVIFLDVKHFSPEDLTVKVQDDFVEIHGKHNERQDDHGYISREFHRRYRLPSNVDQSALSCSLSADGMLTFCGPKIQTGLDATHAERAIPVSREEKPTSAPSS
input PDB
Selected Chain(s) G
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 G 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                                          (00:01:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:37)
Show buried residues

Minimal score value
-3.9293
Maximal score value
1.9997
Average score
-0.7478
Total score value
-129.3684

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 G -0.3978
2 D G -1.2453
3 V G -0.0162
4 T G 0.1825
5 I G 1.6151
6 Q G -0.0233
7 H G -0.2564
8 P G 0.0000
9 W G 1.5520
10 F G 1.9997
11 K G 0.0000
12 R G 0.0000
13 T G 0.0000
14 L G 0.8708
15 G G 0.4970
16 P G 0.0000
17 F G 0.9788
18 Y G 0.5142
19 P G 0.0000
20 S G 0.0000
21 R G -0.5662
22 L G -0.0816
23 F G 0.0000
24 D G -0.5516
25 Q G -1.3273
26 F G 0.0420
27 F G -0.2549
28 G G -0.9034
29 E G -1.5240
30 G G -0.2685
31 L G 1.2317
32 F G 1.1634
33 E G -0.3900
34 Y G 0.4901
35 D G 0.4056
36 L G 1.8493
37 L G 1.5860
38 P G 1.3791
39 F G 1.6838
40 L G 1.5054
41 S G 1.1272
42 S G 0.7898
43 T G 0.2229
44 I G 0.0000
45 S G 0.0830
46 P G 0.2364
47 Y G 0.3795
48 Y G 0.3545
49 R G -1.2903
50 Q G -0.8492
51 S G -0.7859
52 L G -0.1151
53 F G 0.0000
54 R G -1.9672
55 T G -0.9664
56 V G -0.2947
57 L G -0.8632
58 D G -1.9680
59 S G -1.3346
60 G G -1.0969
61 I G -0.6683
62 S G 0.0000
63 E G -1.0763
64 V G 0.0000
65 R G -0.5729
66 S G 0.0000
67 D G -1.7350
68 R G -2.6336
69 D G -1.7263
70 K G -1.9043
71 F G 0.0000
72 V G -0.0774
73 I G 0.0000
74 F G 0.0657
75 L G 0.0000
76 D G -2.0517
77 V G -1.7222
78 K G -2.8133
79 H G -2.8802
80 F G 0.0000
81 S G -1.9475
82 P G -1.6422
83 E G -2.3010
84 D G -2.1797
85 L G 0.0000
86 T G -0.8616
87 V G 0.0000
88 K G -2.4309
89 V G -2.5468
90 Q G -2.3650
91 D G -1.6255
92 D G 0.0000
93 F G -1.2709
94 V G 0.0000
95 E G -2.4237
96 I G 0.0000
97 H G -2.0521
98 G G 0.0000
99 K G -3.8596
100 H G -3.1539
101 N G -2.3314
102 E G -2.1474
103 R G -3.1730
104 Q G -3.4716
105 D G -3.9293
106 D G -3.6937
107 H G -2.6356
108 G G -1.3907
109 Y G 0.4649
110 I G -0.3215
111 S G -1.8616
112 R G -3.7542
113 E G -3.8058
114 F G -2.0700
115 H G -2.4302
116 R G -2.1999
117 R G -2.9470
118 Y G -1.0354
119 R G 0.0000
120 L G 0.0000
121 P G 0.0000
122 S G 0.0516
123 N G -0.8092
124 V G 0.0000
125 D G -0.9682
126 Q G 0.0000
127 S G -1.4428
128 A G -0.5724
129 L G 0.0000
130 S G -0.1281
131 C G 0.0000
132 S G 0.0000
133 L G 0.0000
134 S G -1.7653
135 A G -1.4244
136 D G -2.1083
137 G G 0.0000
138 M G -0.9495
139 L G 0.0000
140 T G 0.0000
141 F G 0.0000
142 C G -0.6242
143 G G -0.1819
144 P G -0.0450
145 K G -0.0333
146 I G 1.1912
147 Q G -0.7603
148 T G -1.0050
149 G G -0.5954
150 L G 0.0161
151 D G -1.3579
152 A G -0.5228
153 T G -0.1719
154 H G 0.0000
155 A G -1.0099
156 E G -3.0410
157 R G -3.0286
158 A G -1.6135
159 I G 0.0000
160 P G -0.0456
161 V G 0.7497
162 S G -0.5272
163 R G -2.4835
164 E G -2.3333
165 E G -3.2117
166 K G -2.8638
167 P G -2.0946
168 T G -1.3229
169 S G -1.2948
170 A G -0.2135
171 P G -0.2129
172 S G -0.4304
173 S G -0.3961
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Laboratory of Theory of Biopolymers 2018