Project name: 99e8c30e6596fc1

Status: done

Started: 2025-08-01 07:55:42
Chain sequence(s) A: QSVLTQPPSVSEAPRQRVTISCSGSRSNIGKNAVNWYQHLPGKAPKLLIYHDDLLSSGVSDRFSGSKSGISASLAISGLQSEDEADYYCAAWDDSLNGPVFGGGTKLTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHEGSTVEKTVAPTECS
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 globular. Max score is recommended for pH analysis.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:00)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/99e8c30e6596fc1/tmp/folded.pdb                (00:03:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:11)
Show buried residues
Minimal score value
-3.2099
Maximal score value
1.1587
Average score
-0.86
Total score value
-185.7513
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 Q A -1.0778
2 S A -0.3492
3 V A 0.1330
4 L A 0.0000
5 T A -0.1124
6 Q A 0.0000
7 P A -0.5567
8 P A -0.8053
9 S A -0.8453
10 V A -0.5937
11 S A -1.0192
12 E A -1.5706
13 A A -1.6102
14 P A -1.8538
15 R A -2.9254
16 Q A -2.8086
17 R A -2.9014
18 V A 0.0000
19 T A -0.5875
20 I A 0.0000
21 S A -0.3156
22 C A 0.0000
23 S A -0.0396
24 G A -0.1998
25 S A -1.0086
26 R A -2.3046
27 S A -1.3540
28 N A 0.0000
29 I A 0.0000
30 G A -1.5961
31 K A -2.2165
32 N A -1.3667
33 A A -1.0676
34 V A 0.0000
35 N A -0.1686
36 W A 0.0000
37 Y A 0.0986
38 Q A 0.0000
39 H A -1.2550
40 L A -1.3315
41 P A -1.0205
42 G A -1.4070
43 K A -2.1913
44 A A -1.2944
45 P A -1.1930
46 K A -1.2484
47 L A 0.0765
48 L A 0.0000
49 I A 0.0000
50 Y A -0.0722
51 H A -1.2968
52 D A -1.6200
53 D A -1.8750
54 L A -0.1880
55 L A 0.0780
56 S A -0.0973
57 S A -0.1045
58 G A -0.6092
59 V A -0.5118
60 S A -1.0068
61 D A -1.9229
62 R A -1.4986
63 F A 0.0000
64 S A -0.9582
65 G A -1.0601
66 S A -1.3286
67 K A -1.2836
68 S A -0.5422
69 G A -0.7681
70 I A -0.1824
71 S A -0.2767
72 A A 0.0000
73 S A -0.7220
74 L A 0.0000
75 A A -0.6227
76 I A 0.0000
77 S A -1.9516
78 G A -2.0322
79 L A 0.0000
80 Q A -2.1350
81 S A -1.8366
82 E A -2.3614
83 D A 0.0000
84 E A -2.0476
85 A A 0.0000
86 D A -1.1208
87 Y A 0.0000
88 Y A 0.0774
89 C A 0.0000
90 A A 0.0000
91 A A 0.0000
92 W A 0.1838
93 D A 0.0000
94 D A -0.9623
95 S A -0.2111
96 L A 0.7160
97 N A -0.7007
98 G A -0.2046
99 P A 0.2764
100 V A 0.6707
101 F A 1.1587
102 G A 0.0000
103 G A -0.4782
104 G A -0.4451
105 T A 0.0000
106 K A -1.7045
107 L A 0.0000
108 T A -1.0501
109 V A -1.2409
110 L A -0.8141
111 G A -0.9666
112 Q A -1.1010
113 P A -1.2970
114 K A -2.1129
115 A A -1.3332
116 A A -0.7803
117 P A -0.5362
118 S A -0.3574
119 V A 0.0000
120 T A -0.0224
121 L A 0.0000
122 F A 0.9707
123 P A 0.2640
124 P A 0.0000
125 S A -1.0408
126 S A -1.5859
127 E A -2.8390
128 E A -2.4865
129 L A -2.3832
130 Q A -2.6088
131 A A -2.2078
132 N A -2.9212
133 K A -3.0676
134 A A 0.0000
135 T A -0.2113
136 L A 0.0000
137 V A 0.7646
138 C A 0.0000
139 L A 1.0222
140 I A 0.0000
141 S A -0.8225
142 D A -1.9526
143 F A 0.0000
144 Y A 0.0000
145 P A 0.0000
146 G A -1.0716
147 A A -0.3106
148 V A 0.0086
149 T A -0.0295
150 V A -0.0799
151 A A -0.5032
152 W A 0.0000
153 K A -1.1906
154 A A 0.0000
155 D A -1.4311
156 S A -0.9637
157 S A -0.8342
158 P A -0.8965
159 V A -0.9019
160 K A -1.9081
161 A A -1.0857
162 G A -1.0325
163 V A -1.1390
164 E A -1.8597
165 T A -0.6884
166 T A -0.4703
167 T A -0.4981
168 P A -0.6428
169 S A -1.4465
170 K A -2.8549
171 Q A -2.5574
172 S A -1.7887
173 N A -2.2965
174 N A -2.8020
175 K A -2.5590
176 Y A -1.7876
177 A A -0.9842
178 A A 0.0000
179 S A 0.1370
180 S A 0.0000
181 Y A 0.0964
182 L A 0.0000
183 S A -0.6925
184 L A -1.1484
185 T A -1.8920
186 P A -2.5872
187 E A -3.2099
188 Q A -2.3453
189 W A 0.0000
190 K A -3.1691
191 S A -2.4475
192 H A -2.5068
193 R A -2.5973
194 S A 0.0000
195 Y A 0.0000
196 S A -1.1725
197 C A 0.0000
198 Q A -1.0726
199 V A 0.0000
200 T A -0.4822
201 H A 0.0000
202 E A -1.2961
203 G A -0.9314
204 S A -0.5757
205 T A -0.6189
206 V A -0.8395
207 E A -2.2515
208 K A -1.8271
209 T A -1.0432
210 V A 0.0000
211 A A -1.3057
212 P A -1.4663
213 T A -1.4143
214 E A -1.5793
215 C A -0.3185
216 S A -0.4043
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 -0.8535 3.3263 View CSV PDB
4.5 -0.9032 3.312 View CSV PDB
5.0 -0.9663 3.297 View CSV PDB
5.5 -1.0296 3.2817 View CSV PDB
6.0 -1.0755 3.2663 View CSV PDB
6.5 -1.0894 3.251 View CSV PDB
7.0 -1.0705 3.2358 View CSV PDB
7.5 -1.0305 3.2213 View CSV PDB
8.0 -0.9792 3.2083 View CSV PDB
8.5 -0.9211 3.1985 View CSV PDB
9.0 -0.8572 3.193 View CSV PDB