Project name: d2af10386d29dfc

Status: done

Started: 2026-07-17 12:18:34
Chain sequence(s) A: GDKFQLTFPLRTNYMYAKVKKSLPEMYAFTVCMWLKSSATPGVGTPFSYAVPGQANELVLIEWGNNPMEILINDKVAKLPFVINDGKWHHICVTWTTRDGVWEAYQDGTQGGSGENLAPYHPIKPQGVLVLGQEQDTLGGGFDATQAFVGELAHFNIWDRKLTPGEVYNLATCSTKALSGNVIAWAESHIEIYGGATKWTFEACR
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:01:30)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d2af10386d29dfc/tmp/folded.pdb                (00:01:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:17)
Show buried residues
Minimal score value
-3.2177
Maximal score value
1.3222
Average score
-0.5818
Total score value
-119.2658
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 G A -1.5391
2 D A -2.5126
3 K A -2.6365
4 F A 0.0000
5 Q A -0.8939
6 L A 0.0000
7 T A -0.1329
8 F A 0.0000
9 P A 0.3480
10 L A 0.9937
11 R A -0.1346
12 T A 0.0000
13 N A -0.9459
14 Y A 0.4099
15 M A 0.0000
16 Y A 0.2829
17 A A 0.0000
18 K A -1.0317
19 V A 0.0000
20 K A -2.8981
21 K A -2.7953
22 S A -1.8154
23 L A 0.0000
24 P A -1.5978
25 E A -1.9499
26 M A 0.0000
27 Y A 0.3409
28 A A -0.5703
29 F A 0.0000
30 T A 0.0000
31 V A 0.0000
32 C A 0.0000
33 M A 0.0000
34 W A 0.0000
35 L A 0.0000
36 K A -1.5712
37 S A 0.0000
38 S A -1.3770
39 A A -0.4780
40 T A -0.5712
41 P A -0.7835
42 G A 0.0000
43 V A 0.0000
44 G A 0.0000
45 T A 0.0000
46 P A 0.0000
47 F A 0.0000
48 S A 0.0000
49 Y A 0.0000
50 A A 0.0000
51 V A 0.0000
52 P A -0.5448
53 G A -0.5680
54 Q A -1.1015
55 A A -1.0010
56 N A -1.2074
57 E A 0.0000
58 L A 0.0000
59 V A 0.0000
60 L A 0.0000
61 I A 0.0000
62 E A 0.0000
63 W A 0.1621
64 G A -0.7464
65 N A -1.7271
66 N A -1.8212
67 P A -1.0631
68 M A 0.0000
69 E A -0.6884
70 I A 0.0000
71 L A -0.5949
72 I A 0.0000
73 N A -1.4969
74 D A -2.0892
75 K A -1.6501
76 V A 0.0413
77 A A 0.0000
78 K A -1.6072
79 L A 0.0000
80 P A -0.4261
81 F A 0.0000
82 V A 1.3222
83 I A 0.0000
84 N A -1.2727
85 D A -2.0493
86 G A -1.9945
87 K A -2.4295
88 W A -1.2802
89 H A -0.8965
90 H A 0.0000
91 I A 0.0000
92 C A 0.0000
93 V A 0.0000
94 T A 0.0000
95 W A 0.0000
96 T A 0.0000
97 T A 0.0000
98 R A -2.5063
99 D A -3.2177
100 G A 0.0000
101 V A -2.0039
102 W A 0.0000
103 E A -0.8590
104 A A 0.0000
105 Y A 0.0000
106 Q A -0.7311
107 D A -1.1849
108 G A -0.5349
109 T A -0.8250
110 Q A -1.2834
111 G A -1.2108
112 G A -1.0031
113 S A -1.1442
114 G A -1.7512
115 E A -3.1458
116 N A -2.7728
117 L A 0.0000
118 A A 0.0000
119 P A -1.3654
120 Y A 0.3222
121 H A 0.0706
122 P A -0.1614
123 I A 0.0000
124 K A -1.6098
125 P A -1.7072
126 Q A -1.8788
127 G A 0.0000
128 V A -0.2904
129 L A 0.0000
130 V A 0.0000
131 L A 0.0000
132 G A 0.0000
133 Q A 0.0000
134 E A -1.0159
135 Q A 0.0000
136 D A -1.9544
137 T A -0.7353
138 L A 0.2872
139 G A 0.0251
140 G A -0.4675
141 G A -1.1313
142 F A -1.0573
143 D A -1.5442
144 A A -0.7898
145 T A -0.5917
146 Q A -0.4112
147 A A 0.0000
148 F A 0.0000
149 V A 0.2378
150 G A -0.2106
151 E A -0.6741
152 L A 0.0000
153 A A 0.0000
154 H A -0.8538
155 F A 0.0000
156 N A 0.0000
157 I A 0.0000
158 W A 0.0000
159 D A -1.8208
160 R A -1.5120
161 K A -1.0681
162 L A 0.0000
163 T A -0.4360
164 P A -0.4535
165 G A -0.2063
166 E A -0.3657
167 V A 0.0000
168 Y A 0.6497
169 N A -0.0379
170 L A 0.0782
171 A A 0.1097
172 T A 0.1358
173 C A -0.0091
174 S A -0.3132
175 T A -0.8039
176 K A -1.6737
177 A A -0.5257
178 L A -0.3689
179 S A -0.6136
180 G A 0.0000
181 N A -1.5841
182 V A 0.0000
183 I A 0.0000
184 A A -0.9506
185 W A 0.0000
186 A A -1.4471
187 E A -1.9146
188 S A -1.3772
189 H A -1.9512
190 I A -1.4379
191 E A -1.1186
192 I A 0.1102
193 Y A 0.6152
194 G A 0.1343
195 G A -0.1025
196 A A 0.0000
197 T A -0.2691
198 K A -0.5838
199 W A 0.2402
200 T A -0.5703
201 F A 0.0000
202 E A -1.9345
203 A A -1.0660
204 C A -0.6545
205 R A -1.8975
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 -0.3321 3.0681 View CSV PDB
4.5 -0.3806 3.0634 View CSV PDB
5.0 -0.4373 3.0561 View CSV PDB
5.5 -0.4919 3.0475 View CSV PDB
6.0 -0.5333 3.0388 View CSV PDB
6.5 -0.5528 3.0315 View CSV PDB
7.0 -0.55 3.0267 View CSV PDB
7.5 -0.5316 3.0244 View CSV PDB
8.0 -0.5035 3.0235 View CSV PDB
8.5 -0.4674 3.0232 View CSV PDB
9.0 -0.4232 3.0231 View CSV PDB