Project name: Jan

Status: done

Started: 2025-02-24 07:54:01
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Chain sequence(s) A: RPKHPIKHQGLPQEVLNENLLRFFVAPFPEVFGKEKVNELSKDIGSESTEDQAMEDIKQMEAESISSSEEIVPNSVEQKHIQKEDVPSERYLGYLEQLLRLKKYKVPQLEIVPNSAEERLHSMKEGIHAQQKEPMIGVNQELAYFYPELFRQFYQLDAYPSGAWYYVPLGTQYTDAPSFSDIPNPIGSENSEKTTMPLW
input PDB
Selected Chain(s) A
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 A 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                                          (00:03:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:51)
Show buried residues

Minimal score value
-3.5165
Maximal score value
3.4999
Average score
-0.5767
Total score value
-114.7689

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 R A -2.5044
2 P A -2.2343
3 K A -2.5367
4 H A -2.0274
5 P A -0.8397
6 I A 0.0928
7 K A -1.8738
8 H A -1.6901
9 Q A -1.6702
10 G A -1.3297
11 L A 0.3322
12 P A -0.8111
13 Q A -1.7174
14 E A -2.3805
15 V A -0.6837
16 L A -0.3347
17 N A -1.5517
18 E A -1.6937
19 N A -0.2610
20 L A 1.4613
21 L A 1.6589
22 R A 0.4052
23 F A 2.8453
24 F A 3.4999
25 V A 2.9710
26 A A 2.0137
27 P A 1.4648
28 F A 2.5458
29 P A 0.5302
30 E A -0.3214
31 V A 1.5281
32 F A 1.1928
33 G A -1.0388
34 K A -2.6250
35 E A -2.9221
36 K A -2.8393
37 V A -0.6586
38 N A -2.2705
39 E A -2.4650
40 L A -0.2284
41 S A -1.0145
42 K A -2.4007
43 D A -2.0452
44 I A 0.4052
45 G A -0.9917
46 S A -1.5686
47 E A -2.1103
48 S A -1.8549
49 T A -1.9439
50 E A -3.0799
51 D A -3.2068
52 Q A -2.4199
53 A A -1.1552
54 M A -0.5385
55 E A -1.9566
56 D A -2.0110
57 I A -0.2853
58 K A -1.7595
59 Q A -1.5541
60 M A -0.5837
61 E A -1.9389
62 A A -1.5403
63 E A -1.8355
64 S A -0.1605
65 I A 1.3537
66 S A 0.4344
67 S A -0.6848
68 S A -1.5054
69 E A -2.2065
70 E A -1.4499
71 I A 1.3856
72 V A 1.7401
73 P A 0.5603
74 N A -0.6129
75 S A -0.6050
76 V A -0.3302
77 E A -2.2761
78 Q A -2.2640
79 K A -2.6855
80 H A -2.2800
81 I A -1.1032
82 Q A -2.6304
83 K A -3.1843
84 E A -3.0896
85 D A -2.6427
86 V A -0.3125
87 P A -0.3912
88 S A -0.7886
89 E A -1.6214
90 R A -1.7306
91 Y A 0.6004
92 L A 0.4893
93 G A -0.3626
94 Y A 0.7924
95 L A 0.6299
96 E A -0.8449
97 Q A -0.7592
98 L A -0.0443
99 L A -0.8279
100 R A -1.8643
101 L A -0.6591
102 K A -1.9889
103 K A -1.9147
104 Y A -0.3117
105 K A -0.9585
106 V A 0.2699
107 P A -0.2345
108 Q A -0.1162
109 L A 1.2539
110 E A 0.3693
111 I A 1.8738
112 V A 1.7403
113 P A 0.1013
114 N A -1.3081
115 S A -1.8825
116 A A -1.9728
117 E A -3.2753
118 E A -3.5165
119 R A -2.3620
120 L A -0.7963
121 H A -2.0098
122 S A -1.5065
123 M A -0.4591
124 K A -1.8140
125 E A -2.2443
126 G A -0.8524
127 I A 0.4058
128 H A -0.8110
129 A A -1.1937
130 Q A -2.6258
131 Q A -3.2406
132 K A -3.4638
133 E A -2.7499
134 P A -0.7489
135 M A 1.5420
136 I A 2.3823
137 G A 0.9628
138 V A 1.3152
139 N A -0.5453
140 Q A -1.2256
141 E A -1.2216
142 L A 0.3257
143 A A 0.4615
144 Y A 1.0885
145 F A 1.8023
146 Y A 1.1462
147 P A -0.0240
148 E A -1.0275
149 L A 0.2139
150 F A 0.3023
151 R A -1.6720
152 Q A -1.1623
153 F A 1.0670
154 Y A 0.8335
155 Q A -0.6238
156 L A 0.6857
157 D A -0.9501
158 A A 0.1605
159 Y A 0.8784
160 P A 0.0344
161 S A -0.0214
162 G A 0.1122
163 A A 1.1803
164 W A 2.3613
165 Y A 2.9993
166 Y A 3.3617
167 V A 3.2632
168 P A 1.8268
169 L A 1.7624
170 G A 0.1669
171 T A -0.3164
172 Q A -0.5154
173 Y A 0.2590
174 T A -0.5760
175 D A -1.5905
176 A A -0.5506
177 P A -0.3724
178 S A 0.0335
179 F A 1.4922
180 S A 0.1276
181 D A -0.5366
182 I A 0.9274
183 P A 0.0131
184 N A -0.8145
185 P A 0.1077
186 I A 1.2181
187 G A -0.1537
188 S A -1.2850
189 E A -2.9565
190 N A -3.0020
191 S A -2.7722
192 E A -3.3461
193 K A -2.8756
194 T A -1.1351
195 T A -0.0722
196 M A 1.3205
197 P A 1.3012
198 L A 2.2080
199 W A 1.9629
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Laboratory of Theory of Biopolymers 2018