Project name: 4cd61b7cb166f7c

Status: done

Started: 2026-02-09 00:31:16
Chain sequence(s) C: EVQLLESGGGLVQPGGSLRLSCAASGFTFSYYYMGWVRQAPGKGLEWVSGISPSSGYTYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCARYYYGYYYSHMDYWGQGTLVTVSSDIQMTQSPSSLSASVGDRVTITCRASQSISSYLNWYQQKPGKAPKLLIYAASSLQSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQSRSGLHTFGQGTKLEIK
input PDB
Selected Chain(s) C
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with C chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:36)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4cd61b7cb166f7c/tmp/folded.pdb                (00:03:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:32)
Show buried residues
Minimal score value
-2.7178
Maximal score value
2.1758
Average score
-0.446
Total score value
-101.6912
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 C -1.9415
2 V C -0.8795
3 Q C -0.8178
4 L C 0.0000
5 L C 0.4560
6 E C 0.0000
7 S C -0.3836
8 G C -0.5835
9 G C 0.0914
10 G C 0.7802
11 L C 1.3076
12 V C 0.0000
13 Q C -1.3929
14 P C -1.6530
15 G C -1.4116
16 G C -1.1297
17 S C -1.1072
18 L C -1.0704
19 R C -2.0615
20 L C 0.0000
21 S C -0.5075
22 C C 0.0000
23 A C -0.2191
24 A C 0.0000
25 S C -0.8875
26 G C -0.9917
27 F C -0.1871
28 T C 0.2059
29 F C 0.0000
30 S C -0.0348
31 Y C 1.5428
32 Y C 0.0000
33 Y C 0.8885
34 M C 0.0000
35 G C 0.0000
36 W C 0.0000
37 V C 0.0000
38 R C 0.0000
39 Q C -0.6550
40 A C -1.0677
41 P C -0.8504
42 G C -1.4643
43 K C -2.3288
44 G C -1.5721
45 L C 0.0000
46 E C -1.0825
47 W C 0.0000
48 V C 0.0000
49 S C 0.0000
50 G C 0.0000
51 I C 0.0000
52 S C 0.0000
53 P C 0.2565
54 S C -0.1880
55 S C -0.2534
56 G C -0.0062
57 Y C 1.0223
58 T C 0.5273
59 Y C 0.1037
60 Y C -0.8319
61 A C -1.5446
62 D C -2.6213
63 S C -1.7470
64 V C 0.0000
65 K C -2.5092
66 G C -1.6315
67 R C 0.0000
68 F C 0.0000
69 T C -0.7574
70 I C 0.0000
71 S C -0.4570
72 R C -0.9445
73 D C -1.5019
74 N C -1.5001
75 S C -1.5807
76 K C -2.3475
77 N C -1.6746
78 T C -1.0090
79 L C 0.0000
80 Y C -0.5421
81 L C 0.0000
82 Q C -1.1768
83 M C 0.0000
84 N C -1.3154
85 S C -1.2075
86 L C 0.0000
87 R C -2.3278
88 A C -1.7670
89 E C -2.2313
90 D C 0.0000
91 T C -0.3954
92 A C 0.0000
93 V C 0.7038
94 Y C 0.0000
95 Y C 0.0000
96 C C 0.0000
97 A C 0.0000
98 R C 0.0000
99 Y C 0.0000
100 Y C 1.8658
101 Y C 2.1758
102 G C 1.3930
103 Y C 0.0000
104 Y C 1.7064
105 Y C 1.9303
106 S C 0.0000
107 H C 0.0000
108 M C 0.0000
109 D C 0.0000
110 Y C 0.5722
111 W C -0.0143
112 G C 0.0000
113 Q C -1.3061
114 G C -0.3116
115 T C 0.4621
116 L C 1.6142
117 V C 0.0000
118 T C 0.2753
119 V C 0.0000
120 S C -0.4731
121 S C -0.6660
122 D C -2.4133
123 I C 0.0000
124 Q C -2.2615
125 M C 0.0000
126 T C -1.3145
127 Q C 0.0000
128 S C -0.7666
129 P C -0.6597
130 S C -0.9045
131 S C -1.0689
132 L C -0.6276
133 S C -0.7251
134 A C 0.0000
135 S C -0.1530
136 V C 0.6959
137 G C -0.6537
138 D C -1.5694
139 R C -2.2580
140 V C 0.0000
141 T C -0.6024
142 I C 0.0000
143 T C -0.8411
144 C C 0.0000
145 R C -2.7178
146 A C 0.0000
147 S C -1.9011
148 Q C -1.8637
149 S C -1.1901
150 I C 0.0000
151 S C -0.4580
152 S C -0.1718
153 Y C 0.5489
154 L C 0.0000
155 N C 0.0000
156 W C 0.0000
157 Y C 0.0000
158 Q C 0.0000
159 Q C -1.3157
160 K C -1.7418
161 P C -1.1627
162 G C -1.5197
163 K C -2.5191
164 A C -1.5641
165 P C 0.0000
166 K C -1.3206
167 L C 0.0000
168 L C 0.0000
169 I C 0.0000
170 Y C 0.5446
171 A C 0.3574
172 A C 0.0000
173 S C -0.1748
174 S C 0.1120
175 L C 0.2769
176 Q C -0.2086
177 S C -0.4069
178 G C -0.5670
179 V C 0.0000
180 P C -0.4085
181 S C -0.4663
182 R C -0.7879
183 F C 0.0000
184 S C -0.3009
185 G C -0.2160
186 S C -0.5947
187 G C -0.9598
188 S C -0.7351
189 G C -1.0472
190 T C -1.6389
191 D C -2.0743
192 F C 0.0000
193 T C -0.7193
194 L C 0.0000
195 T C -0.5980
196 I C 0.0000
197 S C -1.2795
198 S C -1.1025
199 L C 0.0000
200 Q C -0.8178
201 P C -0.6296
202 E C -1.8548
203 D C 0.0000
204 F C -0.5736
205 A C 0.0000
206 T C -1.0523
207 Y C 0.0000
208 Y C 0.0000
209 C C 0.0000
210 Q C 0.0000
211 Q C 0.0000
212 S C 0.0000
213 R C 0.0857
214 S C -0.1089
215 G C 0.1406
216 L C -0.2622
217 H C 0.0000
218 T C -0.7481
219 F C 0.0000
220 G C 0.0000
221 Q C -1.6366
222 G C 0.0000
223 T C 0.0000
224 K C -1.7349
225 L C 0.0000
226 E C -1.0734
227 I C 0.6776
228 K C -0.8471
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.5605 2.4757 View CSV PDB
4.5 -0.588 2.4757 View CSV PDB
5.0 -0.6202 2.4757 View CSV PDB
5.5 -0.6512 2.4757 View CSV PDB
6.0 -0.6737 2.4757 View CSV PDB
6.5 -0.6818 2.4757 View CSV PDB
7.0 -0.6751 2.4756 View CSV PDB
7.5 -0.6579 2.4754 View CSV PDB
8.0 -0.6341 2.4747 View CSV PDB
8.5 -0.6054 2.4724 View CSV PDB
9.0 -0.5723 2.4652 View CSV PDB