Project name: Ritz

Status: done

Started: 2025-02-24 07:39:23
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Chain sequence(s) A: CKEVVRNANEPLRVYAEAAAKEAAAKEAAAKAAEAAAKEAAAKEAAAKALIVTQTMKGLDIQKVAGTWYSLAMAASDISLLDAQSAPLRVYVEELKPTPEGDLEILLQKWENDECAQKKIIAEKTKIPAVFKIDALNENKVLVLDTDYKKYLLFCMENSAEPEQSLVCQCLVRTPEVDDEALEKFDKALKALPMHIRLSFNPTQLEEQCHI
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                                          (00:06:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:02)
Show buried residues

Minimal score value
-3.9798
Maximal score value
1.1633
Average score
-1.3137
Total score value
-277.189

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 C A -0.3424
2 K A -1.4502
3 E A -1.2749
4 V A 0.6072
5 V A 0.5270
6 R A -1.6201
7 N A -1.7983
8 A A -1.5836
9 N A -1.9495
10 E A -1.6020
11 P A -0.3041
12 L A 0.5957
13 R A -0.9173
14 V A 0.9918
15 Y A 1.1633
16 A A -0.3209
17 E A -1.7150
18 A A -1.0270
19 A A -1.1834
20 A A -1.6714
21 K A -3.2409
22 E A -3.4940
23 A A -2.5256
24 A A -2.2047
25 A A -2.5401
26 K A -3.4262
27 E A -3.4178
28 A A -2.2390
29 A A -1.8078
30 A A -2.2432
31 K A -2.9368
32 A A -1.8394
33 A A -1.8619
34 E A -3.0021
35 A A -2.2691
36 A A -1.8199
37 A A -2.2566
38 K A -3.2907
39 E A -3.3857
40 A A -2.3379
41 A A -1.9348
42 A A -2.2889
43 K A -3.0697
44 E A -2.6898
45 A A -1.5709
46 A A -1.0948
47 A A -1.2441
48 K A -1.7761
49 A A -0.5476
50 L A 0.2129
51 I A 0.0000
52 V A 0.2796
53 T A -0.1180
54 Q A -0.4875
55 T A -0.2726
56 M A -0.8682
57 K A -1.8064
58 G A -1.2535
59 L A -1.1367
60 D A -1.5913
61 I A -1.5289
62 Q A -2.0570
63 K A -2.6009
64 V A 0.0000
65 A A -1.1986
66 G A -0.9275
67 T A -0.5331
68 W A 0.0000
69 Y A -0.8439
70 S A 0.0000
71 L A 0.0000
72 A A 0.0000
73 M A 0.0000
74 A A 0.0000
75 A A 0.0000
76 S A -0.8172
77 D A -1.1136
78 I A 0.0876
79 S A -0.4647
80 L A -0.4800
81 L A 0.0000
82 D A -1.8446
83 A A -1.2218
84 Q A -1.7216
85 S A -2.0795
86 A A 0.0000
87 P A -0.9726
88 L A 0.0000
89 R A -0.8911
90 V A 0.0000
91 Y A 0.0000
92 V A 0.0000
93 E A -1.1326
94 E A -1.0703
95 L A 0.0000
96 K A -1.3718
97 P A -1.6893
98 T A -1.5577
99 P A -1.4671
100 E A -2.5558
101 G A -2.3235
102 D A -2.4458
103 L A 0.0000
104 E A -0.8830
105 I A 0.0000
106 L A -1.3502
107 L A 0.0000
108 Q A -1.8861
109 K A -2.0799
110 W A -2.6750
111 E A -3.8471
112 N A -3.5636
113 D A -3.9267
114 E A -3.8486
115 C A -2.1341
116 A A -2.1320
117 Q A -2.4694
118 K A -2.2796
119 K A -2.1165
120 I A 0.0000
121 I A -0.5604
122 A A 0.0000
123 E A -3.2916
124 K A -3.3747
125 T A -2.2779
126 K A -1.7668
127 I A -0.7348
128 P A -1.1170
129 A A 0.0000
130 V A 0.0000
131 F A 0.0000
132 K A -3.1048
133 I A 0.0000
134 D A -2.5613
135 A A -1.5870
136 L A -0.9615
137 N A -2.0924
138 E A 0.0000
139 N A -2.1362
140 K A -2.0386
141 V A 0.0000
142 L A 0.0000
143 V A 0.0000
144 L A 0.0000
145 D A -0.6864
146 T A 0.0000
147 D A -1.4986
148 Y A -2.0004
149 K A -2.8920
150 K A -2.9714
151 Y A 0.0000
152 L A 0.0000
153 L A 0.0000
154 F A 0.0000
155 C A 0.0000
156 M A 0.0000
157 E A -1.0244
158 N A 0.0000
159 S A -1.8558
160 A A -1.9699
161 E A -2.8636
162 P A -2.4901
163 E A -3.1901
164 Q A -2.8675
165 S A -1.7245
166 L A 0.0000
167 V A 0.0000
168 C A 0.0000
169 Q A 0.0000
170 C A 0.0000
171 L A 0.0000
172 V A 0.0000
173 R A -1.6105
174 T A -1.4528
175 P A -1.8204
176 E A -2.2049
177 V A -1.2060
178 D A -2.4647
179 D A -3.3878
180 E A -3.7455
181 A A 0.0000
182 L A -2.5845
183 E A -3.9798
184 K A -3.1238
185 F A 0.0000
186 D A -3.2474
187 K A -3.4145
188 A A -2.1083
189 L A 0.0000
190 K A -2.4944
191 A A -1.0728
192 L A 0.0000
193 P A -1.0311
194 M A -0.7865
195 H A -0.9928
196 I A -0.7258
197 R A -0.9766
198 L A -0.5594
199 S A -0.4723
200 F A 0.0000
201 N A -1.5580
202 P A -1.8480
203 T A -1.7806
204 Q A -2.0099
205 L A 0.0000
206 E A -3.2181
207 E A -2.8106
208 Q A 0.0000
209 C A 0.0000
210 H A -1.2502
211 I A 0.6763
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Laboratory of Theory of Biopolymers 2018