Project name: 61dd9b95d2e779f

Status: done

Started: 2026-05-13 22:36:17
Chain sequence(s) A: PTAGLVGFLSNTTSSGDTWIDGYRCMNATVTKAAKVENGFKFTGPGSRATWPVNSRWDIKQYGFVDYNFTIVAMATIHQVPSESTPLLGASLRGNKRTKLIGLSYGAGGKWETVYDGTKTVQGGTWEPGREYQVALMLQDGNKGFVYVDGVLVGNPAMLPTPEERWTEFSHFYFGGDEGDSGSDATLTDVFLYNRPLS
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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:04)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/61dd9b95d2e779f/tmp/folded.pdb                (00:02:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:51)
Show buried residues
Minimal score value
-3.4436
Maximal score value
1.3874
Average score
-0.6317
Total score value
-125.0706
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 P A -0.2178
2 T A -0.0706
3 A A -0.1634
4 G A -0.3627
5 L A 0.2135
6 V A 0.1829
7 G A 0.0000
8 F A 0.4475
9 L A 0.0000
10 S A -1.1003
11 N A -2.1096
12 T A -1.1125
13 T A -1.0520
14 S A -0.7843
15 S A -0.9813
16 G A -1.6667
17 D A -2.2083
18 T A -1.0911
19 W A 0.0000
20 I A -0.4996
21 D A 0.0000
22 G A -0.2966
23 Y A 0.2642
24 R A -1.1815
25 C A -0.3029
26 M A -0.2958
27 N A -0.5968
28 A A 0.0000
29 T A -0.7211
30 V A 0.0000
31 T A -1.4160
32 K A -2.2582
33 A A -1.4523
34 A A -0.9566
35 K A -1.6892
36 V A -1.2710
37 E A -2.4838
38 N A -2.1036
39 G A 0.0000
40 F A 0.0000
41 K A -1.0259
42 F A 0.0000
43 T A -0.9016
44 G A -0.7212
45 P A -1.1304
46 G A -1.3751
47 S A 0.0000
48 R A -1.1372
49 A A 0.0000
50 T A -0.4147
51 W A 0.0000
52 P A -0.3093
53 V A 0.0000
54 N A -0.7682
55 S A -0.8288
56 R A -1.2560
57 W A 0.0359
58 D A -0.6177
59 I A 0.0188
60 K A -1.5395
61 Q A -1.1490
62 Y A 0.0000
63 G A -0.3158
64 F A 0.0319
65 V A 0.0000
66 D A 0.0000
67 Y A 0.0195
68 N A -0.8420
69 F A 0.0000
70 T A 0.0000
71 I A 0.0000
72 V A 0.0000
73 A A 0.0000
74 M A -0.5112
75 A A 0.0000
76 T A -1.7893
77 I A 0.0000
78 H A -1.5652
79 Q A -0.9744
80 V A 0.3837
81 P A -0.3786
82 S A -0.9041
83 E A -1.7934
84 S A -0.8923
85 T A 0.0000
86 P A 0.0000
87 L A 0.0000
88 L A 0.0000
89 G A 0.0000
90 A A 0.0000
91 S A 0.0000
92 L A 0.0000
93 R A -2.5520
94 G A -2.5754
95 N A -2.9631
96 K A -3.4036
97 R A -3.4436
98 T A -2.3519
99 K A -1.6897
100 L A 0.0000
101 I A 0.0000
102 G A 0.0000
103 L A 0.0000
104 S A 0.0000
105 Y A 0.0000
106 G A 0.0000
107 A A -0.6070
108 G A -0.4995
109 G A -0.8219
110 K A -0.9617
111 W A 0.0000
112 E A 0.0000
113 T A 0.0000
114 V A 0.0000
115 Y A -0.8168
116 D A -1.7023
117 G A -1.8176
118 T A -1.1224
119 K A -0.7576
120 T A 0.2683
121 V A 1.0910
122 Q A -0.1716
123 G A -0.5716
124 G A -0.3551
125 T A -1.1022
126 W A 0.0000
127 E A -2.6208
128 P A -1.9024
129 G A -2.2653
130 R A -2.8010
131 E A -2.9259
132 Y A 0.0000
133 Q A -1.0932
134 V A 0.0000
135 A A 0.0000
136 L A 0.0000
137 M A 0.0000
138 L A 0.0000
139 Q A -1.2956
140 D A -1.9773
141 G A 0.0000
142 N A -0.8099
143 K A -0.7504
144 G A 0.0000
145 F A -0.0196
146 V A 0.0000
147 Y A 0.5435
148 V A 0.0000
149 D A -1.0418
150 G A -0.0956
151 V A 1.3874
152 L A 0.8251
153 V A 0.0000
154 G A -0.5496
155 N A -1.2727
156 P A -0.4932
157 A A -0.1783
158 M A 0.4718
159 L A 0.0000
160 P A -1.0131
161 T A -1.2894
162 P A -1.3840
163 E A -2.4710
164 E A -2.4760
165 R A -1.3198
166 W A -0.3595
167 T A -0.8063
168 E A -0.7777
169 F A 0.0000
170 S A -1.2496
171 H A 0.0000
172 F A 0.0000
173 Y A 0.0000
174 F A 0.0000
175 G A 0.0000
176 G A 0.0000
177 D A 0.0000
178 E A -2.3734
179 G A -1.5664
180 D A -1.2773
181 S A -1.0761
182 G A -0.8315
183 S A 0.0000
184 D A -0.5930
185 A A 0.0000
186 T A -0.6208
187 L A 0.0000
188 T A -0.8278
189 D A -0.6511
190 V A 0.0000
191 F A 0.5747
192 L A 0.0000
193 Y A 0.0000
194 N A -0.7184
195 R A -1.1225
196 P A -0.6970
197 L A -0.1697
198 S A -0.1932
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 -0.3391 2.4966 View CSV PDB
4.5 -0.396 2.2992 View CSV PDB
5.0 -0.4643 2.1275 View CSV PDB
5.5 -0.5326 2.1275 View CSV PDB
6.0 -0.5889 2.1275 View CSV PDB
6.5 -0.6239 2.1275 View CSV PDB
7.0 -0.6371 2.1275 View CSV PDB
7.5 -0.6356 2.1275 View CSV PDB
8.0 -0.6259 2.1275 View CSV PDB
8.5 -0.6101 2.1275 View CSV PDB
9.0 -0.5878 2.1275 View CSV PDB