Project name: d672f74a8bba814

Status: done

Started: 2025-03-04 07:09:57
Chain sequence(s) A: MAEENQNKYEETTATNSETEIKDRGVFDFLGGKKKDEEHIKPQEDAVATDFSHKVTLYEAPSETKVEEKEEGEKKHTSLLEKLHRSDSSSSSSSEEEVDGERRKKKKKEKKEKKEDTSVPVEKVDVVDGTTASTEEKKGFLDKIKEKLPGHKKTDDVTTPPPVVVAPAVPSAETTTTTASHDQGEKKGILEKIKEKIPGYHPKTATEHEDNKDHHKDETTSH
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 partially or entirely disordered. Average 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                                          (00:03:06)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d672f74a8bba814/tmp/folded.pdb                (00:03:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:09)
Show buried residues
Minimal score value
-4.7122
Maximal score value
3.5189
Average score
-1.7213
Total score value
-382.1337
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 M A 0.6746
2 A A -0.9149
3 E A -2.9470
4 E A -3.8044
5 N A -3.8209
6 Q A -3.5322
7 N A -3.1459
8 K A -2.9395
9 Y A -1.3837
10 E A -2.7199
11 E A -2.6085
12 T A -1.3119
13 T A -1.0498
14 A A -0.6767
15 T A -1.0037
16 N A -1.9691
17 S A -1.9713
18 E A -2.6210
19 T A -1.7140
20 E A -2.2319
21 I A -0.7603
22 K A -2.7390
23 D A -3.0779
24 R A -2.5595
25 G A -0.8007
26 V A 2.0132
27 F A 2.2849
28 D A 0.0302
29 F A 2.3707
30 L A 2.1129
31 G A -0.3269
32 G A -1.5710
33 K A -3.2617
34 K A -4.1625
35 K A -4.5535
36 D A -4.6432
37 E A -4.1567
38 E A -3.6134
39 H A -1.9405
40 I A -0.1751
41 K A -1.8748
42 P A -2.0468
43 Q A -2.9002
44 E A -3.3062
45 D A -2.5889
46 A A -0.6176
47 V A 0.8876
48 A A 0.4596
49 T A -0.1307
50 D A -0.8045
51 F A 0.4316
52 S A -0.5254
53 H A -1.1176
54 K A -0.9528
55 V A 1.1892
56 T A 1.0579
57 L A 2.0356
58 Y A 1.3607
59 E A -0.9140
60 A A -0.7694
61 P A -1.0250
62 S A -1.4139
63 E A -2.3859
64 T A -1.4421
65 K A -1.7130
66 V A -0.4103
67 E A -2.5153
68 E A -3.7511
69 K A -4.5147
70 E A -4.4453
71 E A -4.2376
72 G A -3.5828
73 E A -4.2209
74 K A -4.0340
75 K A -3.6689
76 H A -2.5384
77 T A -1.3740
78 S A -0.1122
79 L A 1.2888
80 L A 1.3406
81 E A -1.2412
82 K A -1.3264
83 L A 0.0680
84 H A -2.1651
85 R A -2.9601
86 S A -2.1783
87 D A -2.7879
88 S A -1.7110
89 S A -1.1074
90 S A -0.7844
91 S A -0.5656
92 S A -0.5563
93 S A -1.1037
94 S A -1.6838
95 E A -3.0978
96 E A -3.4096
97 E A -2.8068
98 V A -0.9366
99 D A -2.2585
100 G A -2.5553
101 E A -3.5858
102 R A -4.1413
103 R A -4.5447
104 K A -4.1569
105 K A -4.1649
106 K A -4.3278
107 K A -4.1118
108 K A -4.3218
109 E A -4.4336
110 K A -4.1767
111 K A -4.5847
112 E A -4.7122
113 K A -4.5185
114 K A -4.5919
115 E A -4.2937
116 D A -3.2477
117 T A -1.1897
118 S A 0.1313
119 V A 1.4864
120 P A 0.5790
121 V A 0.9511
122 E A -1.3485
123 K A -1.6007
124 V A 0.4994
125 D A -0.6039
126 V A 1.4525
127 V A 1.2949
128 D A -0.9838
129 G A -0.8064
130 T A -0.3472
131 T A -1.0416
132 A A -1.2753
133 S A -1.7491
134 T A -2.5105
135 E A -3.4593
136 E A -3.3533
137 K A -3.1241
138 K A -3.0307
139 G A -1.8400
140 F A -0.2718
141 L A -0.4094
142 D A -1.7847
143 K A -1.9272
144 I A -0.6867
145 K A -2.3010
146 E A -3.4916
147 K A -2.7278
148 L A -1.4830
149 P A -1.3501
150 G A -2.1344
151 H A -3.2162
152 K A -3.7072
153 K A -3.7390
154 T A -2.5706
155 D A -3.0769
156 D A -2.0895
157 V A 0.4146
158 T A 0.0834
159 T A 0.0922
160 P A -0.2858
161 P A -0.1348
162 P A 0.8399
163 V A 2.7734
164 V A 3.5189
165 V A 3.0873
166 A A 1.1649
167 P A 0.6887
168 A A 0.8067
169 V A 1.5585
170 P A 0.6740
171 S A -0.2919
172 A A -1.1016
173 E A -1.8825
174 T A -0.9766
175 T A -0.5669
176 T A -0.1691
177 T A -0.1639
178 T A -0.2633
179 A A -0.3174
180 S A -1.2458
181 H A -2.2571
182 D A -3.4178
183 Q A -3.2037
184 G A -3.3064
185 E A -3.8870
186 K A -3.7968
187 K A -3.1902
188 G A -0.9654
189 I A 1.0656
190 L A 0.6456
191 E A -2.2543
192 K A -2.3289
193 I A -0.5551
194 K A -2.2272
195 E A -3.2519
196 K A -2.7760
197 I A -1.1171
198 P A -0.8803
199 G A -0.7304
200 Y A -0.5882
201 H A -1.8654
202 P A -1.7200
203 K A -2.3836
204 T A -1.3623
205 A A -1.0289
206 T A -1.8453
207 E A -3.4694
208 H A -3.8793
209 E A -4.2718
210 D A -4.4900
211 N A -4.1629
212 K A -4.3228
213 D A -4.1312
214 H A -3.6341
215 H A -3.6571
216 K A -3.9602
217 D A -4.0755
218 E A -3.4421
219 T A -1.7656
220 T A -1.0615
221 S A -0.7439
222 H A -1.1183
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.6504 6.391 View CSV PDB
4.5 -1.8424 6.2323 View CSV PDB
5.0 -2.077 6.0425 View CSV PDB
5.5 -2.2985 5.8399 View CSV PDB
6.0 -2.4449 5.633 View CSV PDB
6.5 -2.4778 5.4248 View CSV PDB
7.0 -2.4108 5.2169 View CSV PDB
7.5 -2.288 5.0108 View CSV PDB
8.0 -2.1414 4.8111 View CSV PDB
8.5 -1.9804 4.6287 View CSV PDB
9.0 -1.803 4.4851 View CSV PDB