Project name: 17b352c5947e3d8

Status: done

Started: 2026-07-12 04:24:44
Chain sequence(s) L: DIVMTQTPLSLPVTPGQPASISCRSSQSLVHSNGNTYLHWYLQKPGQSPQLLIYKVSNRFSGVPDRFSGSGSGTDFTLKISRVEAEDVGVYYCSQSTHVPWTFGQGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRG
input PDB
Selected Chain(s) L
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 L chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is globular. Max 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                                          (00:02:33)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/17b352c5947e3d8/tmp/folded.pdb                (00:02:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:21)
Show buried residues
Minimal score value
-3.8048
Maximal score value
1.9081
Average score
-0.7871
Total score value
-170.8078
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 D L -1.0448
2 I L 0.0000
3 V L 1.0672
4 M L 0.0000
5 T L -0.1696
6 Q L 0.0000
7 T L -0.2290
8 P L -0.0316
9 L L 0.0869
10 S L -0.4686
11 L L -0.5279
12 P L -0.9177
13 V L 0.0000
14 T L -1.4097
15 P L -1.7612
16 G L -1.6793
17 Q L -1.9565
18 P L -2.0660
19 A L 0.0000
20 S L -0.9840
21 I L 0.0000
22 S L -0.9699
23 C L 0.0000
24 R L -1.7872
25 S L 0.0000
26 S L -0.9319
27 Q L -1.4871
28 S L -0.8611
29 L L 0.0000
30 V L 0.4237
31 H L -0.5374
32 S L -0.9127
33 N L -1.6164
34 G L -1.0813
35 N L -0.7935
36 T L -0.1521
37 Y L 0.2538
38 L L 0.0000
39 H L 0.1780
40 W L 0.0000
41 Y L 0.3207
42 L L -0.6138
43 Q L -1.3322
44 K L -2.0217
45 P L -1.6376
46 G L -1.6196
47 Q L -1.9642
48 S L -1.3930
49 P L -1.1795
50 Q L -1.2585
51 L L -0.0710
52 L L 0.0000
53 I L 0.0000
54 Y L 0.1540
55 K L -0.6233
56 V L -0.5177
57 S L -0.7212
58 N L -0.8283
59 R L -1.0680
60 F L 0.2106
61 S L -0.1688
62 G L -0.6213
63 V L -0.5802
64 P L -1.1523
65 D L -2.1707
66 R L -2.1401
67 F L 0.0000
68 S L -1.5084
69 G L -1.0370
70 S L -1.1142
71 G L -1.1885
72 S L -0.8636
73 G L -0.7814
74 T L -1.5665
75 D L -2.4772
76 F L 0.0000
77 T L -1.2402
78 L L 0.0000
79 K L -2.2667
80 I L 0.0000
81 S L -2.3682
82 R L -2.9839
83 V L 0.0000
84 E L -2.4565
85 A L -2.3312
86 E L -2.5643
87 D L 0.0000
88 V L 0.0000
89 G L 0.0000
90 V L -0.7465
91 Y L 0.0000
92 Y L 0.0973
93 C L 0.0000
94 S L 0.0000
95 Q L 0.0000
96 S L 0.7608
97 T L 0.0000
98 H L 0.4323
99 V L 1.5347
100 P L 1.0440
101 W L 1.8660
102 T L 1.4394
103 F L 1.9081
104 G L 0.4739
105 Q L -0.6205
106 G L 0.0000
107 T L 0.0000
108 K L -1.7502
109 V L 0.0000
110 E L -1.4166
111 I L 0.0000
112 K L -1.2195
113 R L -0.9932
114 T L -0.0084
115 V L 0.4056
116 A L -0.1405
117 A L -0.2468
118 P L 0.0000
119 S L -0.1121
120 V L 0.0000
121 F L 1.2399
122 I L 1.2335
123 F L 1.4432
124 P L -0.0262
125 P L -0.6875
126 S L -1.8144
127 D L -3.2206
128 E L -3.3854
129 Q L -2.4825
130 L L -2.5529
131 K L -2.9727
132 S L -1.8448
133 G L -1.4278
134 T L -1.3829
135 A L 0.0000
136 S L 0.0455
137 V L 0.0000
138 V L 0.7179
139 C L 0.0000
140 L L 0.5584
141 L L 0.0000
142 N L -0.5504
143 N L -1.4329
144 F L 0.0000
145 Y L 0.0000
146 P L -1.7585
147 R L -3.0782
148 E L -3.2554
149 A L -2.3391
150 K L -2.3692
151 V L 0.0000
152 Q L -0.6611
153 W L 0.0000
154 K L -0.6670
155 V L 0.0000
156 D L -2.1276
157 N L -1.6321
158 A L -0.3052
159 L L 0.7708
160 Q L -0.0453
161 S L -0.5144
162 G L -1.0134
163 N L -0.9885
164 S L -1.4696
165 Q L -2.3392
166 E L -2.2721
167 S L -1.1213
168 V L -0.3620
169 T L -1.1313
170 E L -2.3290
171 Q L 0.0000
172 D L -2.6441
173 S L -2.6523
174 K L -2.9498
175 D L -2.3381
176 S L 0.0000
177 T L 0.0000
178 Y L 0.0000
179 S L -0.9316
180 L L 0.0000
181 S L -0.3812
182 S L 0.0000
183 T L -0.6087
184 L L 0.0000
185 T L -0.5610
186 L L -0.8333
187 S L -1.3651
188 K L -2.2314
189 A L -2.1192
190 D L -3.0102
191 Y L 0.0000
192 E L -3.7053
193 K L -3.8048
194 H L -3.2049
195 K L -3.1980
196 V L -1.6486
197 Y L 0.0000
198 A L 0.0000
199 C L 0.0000
200 E L -0.9990
201 V L 0.0000
202 T L -1.2197
203 H L 0.0000
204 Q L -1.7651
205 G L -0.4521
206 L L -0.2625
207 S L -0.4336
208 S L -0.4242
209 P L -0.5394
210 V L -0.0080
211 T L -0.4482
212 K L -0.4156
213 S L -0.4379
214 F L -0.6919
215 N L -1.9142
216 R L -2.2518
217 G L -1.4011
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 -0.7054 5.4584 View CSV PDB
4.5 -0.7654 5.415 View CSV PDB
5.0 -0.8363 5.3611 View CSV PDB
5.5 -0.9053 5.3087 View CSV PDB
6.0 -0.9584 5.2636 View CSV PDB
6.5 -0.9843 5.2195 View CSV PDB
7.0 -0.9822 5.1668 View CSV PDB
7.5 -0.9611 5.1047 View CSV PDB
8.0 -0.9289 5.0385 View CSV PDB
8.5 -0.8878 4.9738 View CSV PDB
9.0 -0.8372 4.9176 View CSV PDB