Project name: 3C8 opti sol [mutate: LK11A, YD59A]

Status: done

Started: 2026-08-19 06:39:54
Chain sequence(s) A: EVQLLESGGGLVQPGGSLRLSCAASGFTFSDYAMSWVRQAPGRGLEWVSSISSDDGSIYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCARTLIPFDYWGQGTLVTVSSGGGGSGGGGSGGGGSQSVLTQPPSASGTPGQRVTISCSGSSSNIGSNAVSWYQQLPGTAPKLLIYYNSHRPSGVPDRFSGSKSGTSASLAISGLRSEDEADYYCGSWDYSLSAYVFGGGTKLTVLG
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations No
alphaCutter usage No
Dynamic mode No
Automated mutations No
Mutated residues YD59A,LK11A
Energy difference between WT (input) and mutated protein (by FoldX) -2.00133 kcal/mol
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:01:45)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:07)
Show buried residues
Minimal score value
-3.9243
Maximal score value
2.7272
Average score
-0.6609
Total score value
-159.9439
Download the table (csv)

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan4D score mutation
1 E A -2.0683
2 V A -1.3849
3 Q A -1.3986
4 L A 0.0000
5 L A 0.5637
6 E A 0.0000
7 S A -0.3186
8 G A -0.6510
9 G A 0.0000
10 G A -0.7557
11 K A -1.8720 mutated: LK11A
12 V A 0.0000
13 Q A -1.9405
14 P A -1.4019
15 G A -1.3295
16 G A -1.2198
17 S A -1.1858
18 L A -0.9921
19 R A -1.6817
20 L A 0.0000
21 S A -0.3243
22 C A 0.0000
23 A A -0.1582
24 A A 0.0000
25 S A -0.9106
26 G A -1.2489
27 F A 0.0000
28 T A -0.8970
29 F A 0.0000
30 S A -2.5808
31 D A -2.2583
32 Y A -0.4006
33 A A 0.0000
34 M A 0.0000
35 S A 0.0000
36 W A 0.0000
37 V A 0.0000
38 R A -0.7367
39 Q A -0.7990
40 A A -1.1004
41 P A -0.9754
42 G A -1.0656
43 R A -1.4009
44 G A 0.0000
45 L A 0.0000
46 E A -0.7394
47 W A -0.2376
48 V A 0.0000
49 S A 0.0000
50 S A -0.0001
51 I A 0.0000
52 S A -0.8562
53 S A -2.1666
54 D A -3.8241
55 D A -3.4787
56 G A -1.7693
57 S A -0.8789
58 I A 0.3481
59 D A -0.0991 mutated: YD59A
60 Y A -0.4218
61 A A -0.9682
62 D A -1.7939
63 S A -1.6418
64 V A 0.0000
65 K A -2.2710
66 G A -1.7021
67 R A -1.8500
68 F A 0.0000
69 T A -0.4949
70 I A 0.0000
71 S A -1.0741
72 R A 0.0000
73 D A -3.6411
74 N A -3.9243
75 S A -2.4451
76 K A -3.1120
77 N A -2.6061
78 T A 0.0000
79 L A 0.0000
80 Y A -0.4009
81 L A 0.0000
82 Q A -1.0465
83 M A 0.0000
84 N A -1.5919
85 S A -1.3291
86 L A 0.0000
87 R A -2.8601
88 A A -2.1305
89 E A -2.5268
90 D A 0.0000
91 T A -0.8939
92 A A 0.0000
93 V A 0.5540
94 Y A 0.0000
95 Y A 0.0000
96 C A 0.0000
97 A A 0.0000
98 R A 0.2172
99 T A 0.0000
100 L A 2.0575
101 I A 2.7272
102 P A 1.4902
103 F A 0.0000
104 D A -0.6452
105 Y A -0.6773
106 W A 0.0000
107 G A 0.0000
108 Q A -1.0454
109 G A -0.1538
110 T A 0.0000
111 L A 1.2138
112 V A 0.0000
113 T A -0.5544
114 V A -1.6786
115 S A -1.2577
116 S A -1.2151
117 G A -1.0391
118 G A -1.1234
119 G A -1.2289
120 G A -1.1277
121 S A -1.3235
122 G A -1.0713
123 G A -1.4223
124 G A -1.2223
125 G A -1.2026
126 S A -1.2155
127 G A -1.3422
128 G A -1.2184
129 G A -1.4338
130 G A -0.9695
131 S A -0.5720
132 Q A -0.2493
133 S A 0.6632
134 V A 1.4982
135 L A 0.0000
136 T A 0.0667
137 Q A 0.0000
138 P A -0.7501
139 P A -0.8383
140 S A -0.9411
141 A A -0.5199
142 S A -0.4305
143 G A 0.0000
144 T A -0.8203
145 P A -1.7661
146 G A -2.3171
147 Q A -2.6382
148 R A -2.7179
149 V A -1.1223
150 T A -0.5466
151 I A 0.0000
152 S A -0.5436
153 C A 0.0000
154 S A -0.2173
155 G A 0.0000
156 S A 0.4624
157 S A 0.1760
158 S A 0.2629
159 N A 0.0000
160 I A 1.4242
161 G A 0.3835
162 S A 0.2668
163 N A 0.0000
164 A A 0.0000
165 V A 0.0000
166 S A 0.2075
167 W A 0.0000
168 Y A 0.0000
169 Q A -1.0656
170 Q A 0.0000
171 L A -0.9648
172 P A -0.5677
173 G A -0.6354
174 T A -0.7669
175 A A -0.9209
176 P A 0.0000
177 K A -1.6908
178 L A -0.8168
179 L A 0.0000
180 I A 0.0000
181 Y A -0.0760
182 Y A 0.7984
183 N A 0.0000
184 S A -0.7771
185 H A -1.0340
186 R A -1.3698
187 P A -0.7112
188 S A -0.7229
189 G A -0.7162
190 V A -0.9687
191 P A -1.7676
192 D A -2.9344
193 R A -3.3866
194 F A 0.0000
195 S A -1.2014
196 G A 0.0000
197 S A -1.1303
198 K A -1.9354
199 S A -1.1459
200 G A -0.5718
201 T A -0.2209
202 S A -0.6869
203 A A 0.0000
204 S A -0.7736
205 L A 0.0000
206 A A -0.6386
207 I A 0.0000
208 S A -2.3932
209 G A -2.4984
210 L A 0.0000
211 R A -3.3995
212 S A -2.3588
213 E A -3.0850
214 D A -2.7414
215 E A -2.5894
216 A A 0.0000
217 D A -1.3817
218 Y A 0.0000
219 Y A 0.0000
220 C A 0.0000
221 G A 0.0000
222 S A 0.5428
223 W A 0.7133
224 D A 0.5731
225 Y A 1.3081
226 S A 1.1698
227 L A 1.7250
228 S A 0.7416
229 A A 0.0000
230 Y A 0.0000
231 V A 0.6018
232 F A 0.4608
233 G A 0.0000
234 G A -0.4821
235 G A -0.9405
236 T A 0.0000
237 K A -1.8186
238 L A 0.0000
239 T A -1.0301
240 V A 0.0000
241 L A 0.8007
242 G A -0.0537
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