Project name: 19_x4e7_i20e6_i14e7_x11e6

Status: done

Started: 2025-08-11 19:17:29
Settings
Chain sequence(s) A: GPGPGLLCHEQLSDSEEENDGPGPGQSTHVDIRTLEDLLMGPGPGTPTLHEYMLDLQPETGPGPGLQDIVLHLEPQNEIPGPGPGVYDFAFRDLAAYRFHNIAGHYAAYCYSLYGTTLAAYKTVLELTEVAAYYRAHYNIVTFAAYTLQDIVLHLAAYLLMGTLGIVAAYLPARRAEPQAAYAEKLRHLNEKRRFHNGPGPGLDKKQRFHNIRGRWTGPGPGNPAEKLRHLNEKRRFGPGPGSKISEYRHYCYSLYGGPGPG
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                                          (00:03:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:34)
Show buried residues

Minimal score value
-4.6744
Maximal score value
3.7194
Average score
-0.3925
Total score value
-102.8409

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 G A -0.6882
2 P A -0.7632
3 G A -0.7800
4 P A -0.4640
5 G A 0.3740
6 L A 2.1182
7 L A 2.3741
8 C A 1.0528
9 H A -1.4499
10 E A -2.4642
11 Q A -1.6796
12 L A 0.0281
13 S A -0.5070
14 D A -2.2672
15 S A -2.5064
16 E A -3.8361
17 E A -4.3312
18 E A -4.2928
19 N A -3.8279
20 D A -3.3746
21 G A -2.1128
22 P A -1.3278
23 G A -1.2887
24 P A -1.1052
25 G A -1.3713
26 Q A -1.8011
27 S A -1.0559
28 T A -0.7847
29 H A -0.6425
30 V A 0.6825
31 D A -0.8044
32 I A 0.7142
33 R A -1.3748
34 T A -0.6148
35 L A 0.6370
36 E A -1.1500
37 D A -1.0698
38 L A 1.4755
39 L A 1.9465
40 M A 1.3279
41 G A 0.4361
42 P A -0.3842
43 G A -0.9432
44 P A -0.8513
45 G A -0.8520
46 T A -0.3541
47 P A -0.1553
48 T A -0.0199
49 L A 0.6354
50 H A -0.6890
51 E A -0.7648
52 Y A 1.0814
53 M A 1.5026
54 L A 1.6299
55 D A -0.1554
56 L A 0.3759
57 Q A -1.3715
58 P A -1.6062
59 E A -2.2380
60 T A -1.5078
61 G A -1.2225
62 P A -1.0098
63 G A -0.7785
64 P A -0.5388
65 G A -0.5084
66 L A 0.4058
67 Q A -0.7012
68 D A -0.3580
69 I A 2.1635
70 V A 2.7505
71 L A 2.4691
72 H A 0.7212
73 L A 0.5903
74 E A -1.7245
75 P A -1.9641
76 Q A -2.3877
77 N A -2.5579
78 E A -1.8769
79 I A 0.4030
80 P A -0.2468
81 G A -0.5555
82 P A -0.4302
83 G A -0.5511
84 P A -0.2539
85 G A 0.4920
86 V A 2.3730
87 Y A 2.2772
88 D A 0.8433
89 F A 1.8919
90 A A 1.4628
91 F A 1.7730
92 R A -0.8166
93 D A -0.7939
94 L A 0.9490
95 A A -0.0284
96 A A -0.0949
97 Y A 0.3686
98 R A -0.8871
99 F A 0.5762
100 H A -0.5037
101 N A -1.0553
102 I A 0.6640
103 A A 0.3587
104 G A -0.5858
105 H A -0.1682
106 Y A 1.3143
107 A A 0.8149
108 A A 1.1443
109 Y A 1.8235
110 C A 1.8422
111 Y A 2.2897
112 S A 1.7188
113 L A 2.3481
114 Y A 2.0503
115 G A 0.9159
116 T A 0.6989
117 T A 0.5215
118 L A 1.2414
119 A A 1.2708
120 A A 0.8386
121 Y A 1.4750
122 K A -0.0250
123 T A 0.3959
124 V A 1.7894
125 L A 0.5898
126 E A -0.8499
127 L A 1.1551
128 T A 0.1244
129 E A -1.1991
130 V A 0.3117
131 A A 0.0085
132 A A -0.7034
133 Y A -0.0320
134 Y A -0.1142
135 R A -1.1620
136 A A -0.6811
137 H A -0.9750
138 Y A -0.0378
139 N A 0.0382
140 I A 1.9683
141 V A 2.4642
142 T A 1.5898
143 F A 1.4048
144 A A 1.4796
145 A A 1.4377
146 Y A 1.6115
147 T A 1.6125
148 L A 2.0615
149 Q A 0.8435
150 D A 0.5138
151 I A 2.4133
152 V A 3.0130
153 L A 2.4995
154 H A 1.8345
155 L A 3.0488
156 A A 2.8456
157 A A 2.7851
158 Y A 3.5382
159 L A 3.6516
160 L A 3.7194
161 M A 3.4439
162 G A 2.5451
163 T A 2.7928
164 L A 3.4670
165 G A 2.3330
166 I A 3.3041
167 V A 3.0174
168 A A 2.0062
169 A A 1.7562
170 Y A 1.8882
171 L A 0.8906
172 P A -0.7009
173 A A -1.1460
174 R A -2.8834
175 R A -3.2450
176 A A -2.4122
177 E A -3.2149
178 P A -2.2840
179 Q A -2.3987
180 A A -1.6138
181 A A -1.3332
182 Y A -0.6993
183 A A -1.5518
184 E A -2.9374
185 K A -2.8604
186 L A -2.0456
187 R A -3.9831
188 H A -4.0722
189 L A -3.2672
190 N A -4.0322
191 E A -4.6414
192 K A -4.3144
193 R A -4.6744
194 R A -3.9819
195 F A -1.6241
196 H A -2.6163
197 N A -2.7474
198 G A -1.6989
199 P A -1.0786
200 G A -0.9671
201 P A -0.5904
202 G A -0.5637
203 L A -0.5469
204 D A -2.6467
205 K A -3.3484
206 K A -3.4520
207 Q A -3.3276
208 R A -2.6567
209 F A -0.6021
210 H A -1.6110
211 N A -1.7477
212 I A 0.0776
213 R A -1.6187
214 G A -1.8133
215 R A -1.7731
216 W A -0.1251
217 T A -0.5045
218 G A -0.5531
219 P A -0.6202
220 G A -0.9834
221 P A -1.1300
222 G A -1.5978
223 N A -2.3421
224 P A -2.0049
225 A A -2.1549
226 E A -3.4779
227 K A -3.1035
228 L A -1.7870
229 R A -3.6573
230 H A -3.6687
231 L A -2.8283
232 N A -3.5279
233 E A -4.2417
234 K A -4.0971
235 R A -3.9230
236 R A -3.1563
237 F A -0.7769
238 G A -1.0979
239 P A -0.8040
240 G A -0.7396
241 P A -1.0686
242 G A -1.0325
243 S A -1.0138
244 K A -1.2116
245 I A 0.6628
246 S A -0.4528
247 E A -1.5146
248 Y A -0.4001
249 R A -1.7625
250 H A -0.7599
251 Y A 1.1882
252 C A 1.6886
253 Y A 2.3267
254 S A 1.7879
255 L A 2.3265
256 Y A 1.8447
257 G A 0.1858
258 G A -0.4454
259 P A -0.9349
260 G A -0.9800
261 P A -0.8179
262 G A -0.7270
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Laboratory of Theory of Biopolymers 2018