Project name: CAHS3

Status: done

Started: 2025-05-02 06:25:42
Chain sequence(s) A: MSQQYEKKVERTEVVYGGDRRVEGSASASAEKTTNYTHTEIRAPMVNPLPPIISTGAAGLAQEIVGEGFTASATRISGAAATTQVLESQASREQAFKDQEKYSREQASIARAHDKDLEKKTEEYRKTAEAEAEKIRKELEKQHARDVEFRKDLVESAIDRQKREVDLEAKYAKKELEHERELAMNALEQSKMATNVQVQMDTAAGTTVSGGTTVSEHTEVHDGKEKKSLGEKIKSLF
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage No
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]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/cd149c5abeba30b/tmp/folded.pdb                (00:00:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:58)
Show buried residues
Minimal score value
-5.331
Maximal score value
2.9548
Average score
-1.5952
Total score value
-378.0531
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 0.5281
2 S A -0.4434
3 Q A -1.4980
4 Q A -1.7672
5 Y A -1.1583
6 E A -2.7149
7 K A -2.9408
8 K A -2.7264
9 V A -1.1077
10 E A -2.7842
11 R A -2.7937
12 T A -1.4307
13 E A -1.0740
14 V A 1.7886
15 V A 2.5429
16 Y A 1.8537
17 G A 0.0282
18 G A -1.6907
19 D A -3.1200
20 R A -3.5185
21 R A -2.8776
22 V A -0.8199
23 E A -1.9023
24 G A -1.2421
25 S A -0.6349
26 A A -0.2614
27 S A -0.2510
28 A A -0.3846
29 S A -0.9652
30 A A -1.4324
31 E A -2.7051
32 K A -2.8198
33 T A -1.6964
34 T A -1.0969
35 N A -1.0649
36 Y A 0.3333
37 T A -0.5189
38 H A -1.0935
39 T A -0.9438
40 E A -1.7098
41 I A 0.0661
42 R A -1.2931
43 A A -0.1068
44 P A 0.4048
45 M A 1.1450
46 V A 1.7190
47 N A 0.0815
48 P A 0.4016
49 L A 1.4150
50 P A 0.9212
51 P A 1.5252
52 I A 2.9548
53 I A 2.7045
54 S A 1.0893
55 T A 0.4798
56 G A -0.0313
57 A A 0.0451
58 A A -0.3210
59 G A -0.3161
60 L A 1.0921
61 A A 0.5357
62 Q A -0.6128
63 E A -0.8003
64 I A 1.5525
65 V A 1.5258
66 G A -0.4593
67 E A -1.3148
68 G A -0.2722
69 F A 1.4588
70 T A 0.5096
71 A A 0.4628
72 S A -0.2107
73 A A -0.2649
74 T A -0.4632
75 R A -1.0488
76 I A 0.8504
77 S A -0.0090
78 G A -0.0835
79 A A 0.1037
80 A A 0.1391
81 A A -0.1950
82 T A -0.1613
83 T A 0.1063
84 Q A -0.1573
85 V A 1.3777
86 L A 0.9609
87 E A -1.5511
88 S A -1.7470
89 Q A -2.8055
90 A A -2.4143
91 S A -2.5652
92 R A -3.9214
93 E A -3.7331
94 Q A -3.5978
95 A A -2.8545
96 F A -1.8262
97 K A -3.8949
98 D A -4.2501
99 Q A -3.5243
100 E A -4.1240
101 K A -4.2876
102 Y A -2.5526
103 S A -3.0016
104 R A -3.8537
105 E A -3.3820
106 Q A -2.3526
107 A A -1.8574
108 S A -1.5678
109 I A -0.3075
110 A A -1.9023
111 R A -3.0575
112 A A -2.3239
113 H A -3.0626
114 D A -4.3887
115 K A -5.0161
116 D A -4.6679
117 L A -3.6021
118 E A -4.8295
119 K A -5.3310
120 K A -4.6916
121 T A -3.6687
122 E A -4.6181
123 E A -4.4355
124 Y A -2.5961
125 R A -4.2166
126 K A -4.2239
127 T A -2.7922
128 A A -2.9834
129 E A -3.6350
130 A A -2.9467
131 E A -3.6005
132 A A -2.7556
133 E A -3.2983
134 K A -3.4819
135 I A -1.5363
136 R A -3.4010
137 K A -4.2739
138 E A -3.1783
139 L A -2.0788
140 E A -4.0054
141 K A -4.2518
142 Q A -4.0882
143 H A -3.5078
144 A A -3.2236
145 R A -4.1273
146 D A -4.0873
147 V A -2.7292
148 E A -3.2450
149 F A -1.5053
150 R A -2.6225
151 K A -3.1626
152 D A -2.3653
153 L A 0.0954
154 V A 0.0050
155 E A -1.9792
156 S A -1.6766
157 A A -0.9877
158 I A -1.3997
159 D A -2.7989
160 R A -4.0261
161 Q A -3.6936
162 K A -4.0294
163 R A -4.2860
164 E A -3.5018
165 V A -1.8120
166 D A -2.9075
167 L A -1.3680
168 E A -2.2746
169 A A -2.1363
170 K A -2.6868
171 Y A -1.3384
172 A A -2.1820
173 K A -3.4543
174 K A -4.2202
175 E A -3.9995
176 L A -2.4246
177 E A -3.9997
178 H A -4.0633
179 E A -3.9659
180 R A -3.8665
181 E A -3.1240
182 L A -1.0182
183 A A -1.2766
184 M A -1.0933
185 N A -2.0770
186 A A -0.9586
187 L A -0.5504
188 E A -2.3003
189 Q A -2.3047
190 S A -1.5064
191 K A -2.3655
192 M A -0.5191
193 A A -0.5187
194 T A -0.7822
195 N A -0.7768
196 V A 0.8170
197 Q A -0.3210
198 V A 0.6818
199 Q A -0.3659
200 M A 0.1998
201 D A -0.7325
202 T A -0.1957
203 A A -0.3491
204 A A -0.3216
205 G A -0.4449
206 T A -0.0932
207 T A 0.3588
208 V A 1.1837
209 S A 0.2750
210 G A -0.3083
211 G A -0.3501
212 T A -0.0210
213 T A 0.3053
214 V A 0.9526
215 S A -0.5309
216 E A -2.1620
217 H A -2.0244
218 T A -1.5687
219 E A -1.9780
220 V A -0.3070
221 H A -1.8899
222 D A -2.9307
223 G A -2.9608
224 K A -4.1910
225 E A -4.3970
226 K A -4.1715
227 K A -3.9962
228 S A -1.8765
229 L A -0.2712
230 G A -1.1717
231 E A -2.8512
232 K A -1.8838
233 I A 0.8320
234 K A -0.8550
235 S A -0.1312
236 L A 1.8848
237 F A 2.3529
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 -1.6094 5.593 View CSV PDB
4.5 -1.7775 5.593 View CSV PDB
5.0 -1.9967 5.593 View CSV PDB
5.5 -2.218 5.593 View CSV PDB
6.0 -2.389 5.593 View CSV PDB
6.5 -2.4743 5.593 View CSV PDB
7.0 -2.4685 5.593 View CSV PDB
7.5 -2.3961 5.593 View CSV PDB
8.0 -2.288 5.593 View CSV PDB
8.5 -2.1615 5.593 View CSV PDB
9.0 -2.0211 5.593 View CSV PDB