Project name: 56d11c4f4d8f7bf

Status: done

Started: 2026-06-16 02:01:56
Chain sequence(s) A: MNCVCRLVLVVLSLWPDRVVAPGPPAGSPRVSSDPRADLDSAVLLTRSLLADTRQLAAQMRDKFPADGDHSLDSLPTLAMSAGTLGSLQLPGVLTRLRVDLMSYLRHVQWLRRAGGPSLKTLEPELGALQARLERLLRRLQLLMSRLALPQAAPDQPVIPLGPPASAWGSIRAAHAILGGLHLTLDWAVRGLLLLKTRL
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
Dynamic mode No
Automated mutations No
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]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:46)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/56d11c4f4d8f7bf/tmp/folded.pdb                (00:01:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:26)
Show buried residues
Minimal score value
-3.534
Maximal score value
3.7047
Average score
-0.4511
Total score value
-89.7643
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 M A 0.9981
2 N A 0.0476
3 C A 1.3331
4 V A 2.6016
5 C A 1.9172
6 R A 1.1383
7 L A 3.1404
8 V A 3.4906
9 L A 3.5165
10 V A 3.7047
11 V A 3.6651
12 L A 3.5407
13 S A 2.9035
14 L A 2.9630
15 W A 1.6698
16 P A -0.2247
17 D A -1.3834
18 R A -1.2120
19 V A 1.1999
20 V A 1.7650
21 A A 0.8696
22 P A 0.0896
23 G A -0.5367
24 P A -0.7018
25 P A -0.6288
26 A A -0.5026
27 G A -1.0096
28 S A -0.8665
29 P A -0.8299
30 R A -1.3181
31 V A 0.4019
32 S A -0.4755
33 S A -0.9896
34 D A -2.0651
35 P A -1.7756
36 R A -2.3154
37 A A -1.5825
38 D A 0.0000
39 L A 0.0000
40 D A -0.8983
41 S A -0.2649
42 A A 0.0000
43 V A 0.0000
44 L A 0.8863
45 L A -0.0956
46 T A 0.0000
47 R A -1.2923
48 S A -0.5970
49 L A 0.0000
50 L A 0.0000
51 A A -1.9242
52 D A -2.3739
53 T A 0.0000
54 R A -2.7322
55 Q A -2.8274
56 L A 0.0000
57 A A -2.2857
58 A A -2.4892
59 Q A -2.6172
60 M A 0.0000
61 R A -3.5340
62 D A -3.3677
63 K A -2.6242
64 F A -1.8880
65 P A -2.1558
66 A A -2.1486
67 D A -2.7350
68 G A -2.4197
69 D A -2.6468
70 H A -1.8658
71 S A -1.4388
72 L A -1.1299
73 D A -1.4986
74 S A -0.0896
75 L A -0.1492
76 P A -0.1857
77 T A -0.1252
78 L A 0.4830
79 A A 0.1833
80 M A 0.0978
81 S A -0.2714
82 A A -0.5444
83 G A -0.6219
84 T A -0.3991
85 L A 0.0000
86 G A -0.6093
87 S A -0.5975
88 L A -0.4824
89 Q A -1.0864
90 L A -0.5336
91 P A -0.3605
92 G A -0.5116
93 V A 0.0000
94 L A 0.0000
95 T A -0.4614
96 R A -0.4273
97 L A 0.0000
98 R A 0.0000
99 V A -0.0085
100 D A 0.0000
101 L A 0.0000
102 M A -0.3518
103 S A 0.0000
104 Y A 0.0000
105 L A -0.8962
106 R A -1.5409
107 H A 0.0000
108 V A 0.0000
109 Q A -1.8248
110 W A -1.5747
111 L A 0.0000
112 R A -2.5705
113 R A -2.6623
114 A A -1.4147
115 G A 0.0000
116 G A -1.3389
117 P A -1.1121
118 S A -0.7629
119 L A 0.0000
120 K A -2.5673
121 T A -1.3965
122 L A 0.0000
123 E A -2.0262
124 P A -1.4252
125 E A -1.9137
126 L A 0.0000
127 G A -0.9796
128 A A -0.8272
129 L A 0.0000
130 Q A -1.2104
131 A A -0.9482
132 R A -1.5366
133 L A 0.0000
134 E A -1.8999
135 R A -2.9419
136 L A 0.0000
137 L A 0.0000
138 R A -2.7515
139 R A -1.6409
140 L A 0.0000
141 Q A -1.3840
142 L A -0.3310
143 L A 0.0000
144 M A 0.0000
145 S A -0.6913
146 R A -1.0994
147 L A -0.2097
148 A A -0.2727
149 L A -0.4009
150 P A -0.5962
151 Q A -1.0647
152 A A -0.6705
153 A A -0.7879
154 P A -1.3637
155 D A -1.9938
156 Q A -0.9205
157 P A 0.3246
158 V A 1.9342
159 I A 2.2225
160 P A 0.9783
161 L A 0.5437
162 G A -0.1683
163 P A -0.7326
164 P A -0.2627
165 A A -0.0238
166 S A 0.0240
167 A A 0.1932
168 W A 0.7983
169 G A 0.0034
170 S A 0.0000
171 I A 0.0000
172 R A -1.3300
173 A A 0.0000
174 A A 0.0000
175 H A -1.1749
176 A A 0.0000
177 I A 0.0000
178 L A 0.0000
179 G A -0.4702
180 G A 0.0433
181 L A 0.0000
182 H A -0.6410
183 L A 0.6444
184 T A 0.0000
185 L A 0.0000
186 D A -1.5156
187 W A 0.0000
188 A A 0.0000
189 V A 0.0000
190 R A -1.2840
191 G A 0.0000
192 L A 0.0000
193 L A -0.0666
194 L A -0.1129
195 L A 0.0000
196 K A -1.2878
197 T A -0.9667
198 R A -1.5935
199 L A -0.8154
Download PDB file
View in 3Dmol

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.1535 5.1283 View CSV PDB
4.5 -0.2023 5.0097 View CSV PDB
5.0 -0.2565 4.878 View CSV PDB
5.5 -0.3116 4.7415 View CSV PDB
6.0 -0.364 4.6033 View CSV PDB
6.5 -0.4111 4.465 View CSV PDB
7.0 -0.4523 4.4102 View CSV PDB
7.5 -0.4889 4.3585 View CSV PDB
8.0 -0.5209 4.3097 View CSV PDB
8.5 -0.5449 4.268 View CSV PDB
9.0 -0.5563 4.2391 View CSV PDB