Project name: CAHS3

Status: done

Started: 2025-05-13 05:11:00
Chain sequence(s) A: MSQQYEKKVERTEVVYGGDRRVEGSASASAEKTTNYTHTEIRAPMVNPLPPIISTGAAGLAQEIVGEGFTASATRISGAAATTQVLESQASREQAFKDQEKYSREQASIARAHDKDLEKKTEEYRKTAEAEAEKIRKELEKQHARDVEFRKDLVESAIDRQKREVDLEAKYAKKELEHERELAMNALEQSKMATNVQVQMDTAAGTTVSGGTTVSEHTEVHDGKEKKSLGEKIKSLF
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 partially or entirely disordered. Average 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                                          (00:08:26)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/40f24b9b3e2359a/tmp/folded.pdb                (00:08:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:11:49)
Show buried residues
Minimal score value
-4.8455
Maximal score value
2.9548
Average score
-1.628
Total score value
-385.8471
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 -1.7111
41 I A 0.0633
42 R A -1.2979
43 A A -0.1165
44 P A 0.4001
45 M A 1.1424
46 V A 1.7177
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 2.7042
54 S A 1.0887
55 T A 0.4788
56 G A -0.0358
57 A A 0.0385
58 A A -0.3293
59 G A -0.3239
60 L A 1.0807
61 A A 0.5125
62 Q A -0.6238
63 E A -0.8073
64 I A 1.5450
65 V A 1.5203
66 G A -0.4618
67 E A -1.3148
68 G A -0.2720
69 F A 1.4594
70 T A 0.5106
71 A A 0.4649
72 S A -0.2097
73 A A -0.2644
74 T A -0.4629
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 1.3826
86 L A 0.9701
87 E A -1.3930
88 S A -1.5562
89 Q A -2.5739
90 A A -2.2061
91 S A -2.2598
92 R A -3.1381
93 E A -3.2135
94 Q A -2.9947
95 A A -2.1287
96 F A -1.1887
97 K A -3.0380
98 D A -2.7183
99 Q A -2.8254
100 E A -3.6654
101 K A -3.7751
102 Y A -2.1577
103 S A -2.9189
104 R A -3.8683
105 E A -3.6748
106 Q A -2.7343
107 A A -2.2071
108 S A -2.0819
109 I A -1.3840
110 A A -2.3677
111 R A -3.2638
112 A A -2.4890
113 H A -3.0712
114 D A -4.1370
115 K A -4.4542
116 D A -3.8960
117 L A -2.8038
118 E A -4.3600
119 K A -4.8394
120 K A -3.8410
121 T A -3.3568
122 E A -4.7246
123 E A -4.3544
124 Y A -2.5488
125 R A -4.2944
126 K A -4.3092
127 T A -2.9679
128 A A -3.1806
129 E A -4.0040
130 A A -3.3330
131 E A -3.9758
132 A A -3.3682
133 E A -4.2485
134 K A -4.1952
135 I A -2.3767
136 R A -4.0464
137 K A -4.7863
138 E A -4.0543
139 L A -2.6388
140 E A -4.3670
141 K A -4.3202
142 Q A -4.2019
143 H A -3.4492
144 A A -3.0884
145 R A -3.7112
146 D A -3.4853
147 V A -2.3753
148 E A -3.0533
149 F A -1.3100
150 R A -2.5480
151 K A -3.1943
152 D A -2.4299
153 L A -0.1098
154 V A -0.4204
155 E A -2.2183
156 S A -1.8598
157 A A -1.1711
158 I A -1.5633
159 D A -2.9993
160 R A -4.0884
161 Q A -3.7546
162 K A -4.1449
163 R A -4.4632
164 E A -3.5986
165 V A -2.0475
166 D A -3.3175
167 L A -2.2625
168 E A -2.7626
169 A A -2.5207
170 K A -3.1391
171 Y A -2.0080
172 A A -2.6712
173 K A -3.9636
174 K A -4.6853
175 E A -4.4961
176 L A -3.2358
177 E A -4.8455
178 H A -4.5611
179 E A -4.4013
180 R A -4.2927
181 E A -3.4847
182 L A -1.4060
183 A A -1.5273
184 M A -1.3181
185 N A -2.0996
186 A A -1.0272
187 L A -0.6689
188 E A -2.2741
189 Q A -2.2286
190 S A -1.4486
191 K A -2.1691
192 M A -0.5866
193 A A -0.6715
194 T A -0.8879
195 N A -0.9732
196 V A 0.2244
197 Q A -0.5470
198 V A 0.5971
199 Q A -0.4295
200 M A 0.0891
201 D A -0.5510
202 T A -0.1150
203 A A -0.2621
204 A A -0.2377
205 G A -0.3921
206 T A -0.0267
207 T A 0.3960
208 V A 1.2201
209 S A 0.2753
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 -4.3961
226 K A -4.0531
227 K A -3.6762
228 S A -1.6274
229 L A -0.0960
230 G A -0.8924
231 E A -2.2231
232 K A -1.5848
233 I A 0.2369
234 K A -0.9603
235 S A -0.1450
236 L A 1.7181
237 F A 2.1847
Download PDB file
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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 -1.6528 5.593 View CSV PDB
4.5 -1.8173 5.593 View CSV PDB
5.0 -2.0364 5.593 View CSV PDB
5.5 -2.2638 5.593 View CSV PDB
6.0 -2.4489 5.593 View CSV PDB
6.5 -2.5502 5.593 View CSV PDB
7.0 -2.5547 5.593 View CSV PDB
7.5 -2.4865 5.593 View CSV PDB
8.0 -2.3803 5.593 View CSV PDB
8.5 -2.2554 5.593 View CSV PDB
9.0 -2.1175 5.593 View CSV PDB