Project name: CAHS4_4D

Status: done

Started: 2025-05-13 06:21:42
Chain sequence(s) A: MSGRNVESHMERNEKVVVNNSGHADVKKQQQQVEHTEFTHTEVKAPLIHPAPPIISTGAAGLAEEIVGQGFTASAARISGGTAEVHLQPSAAMTEEARRDQERYRQEQESIAKQQEREMEKKTEAYRKTAEAEAEKIRKELEKQHARDVEFRKDLIESTIDRQKREVDLEAKMAKRELDREGQLAKEALERSRLATNVEVNFDSAAGHTVSGGTTVSTSDKMEIKRN
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                                          (00:07:42)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/938924bc294a48a/tmp/folded.pdb                (00:07:42)
[INFO]       Main:     Simulation completed successfully.                                          (00:11:03)
Show buried residues
Minimal score value
-5.4162
Maximal score value
2.7359
Average score
-1.8312
Total score value
-415.6806
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 0.6344
2 S A -0.5235
3 G A -1.3233
4 R A -2.3740
5 N A -2.0090
6 V A -0.4670
7 E A -1.7787
8 S A -1.1735
9 H A -1.5438
10 M A -1.2057
11 E A -3.0661
12 R A -3.9594
13 N A -3.6614
14 E A -3.3071
15 K A -1.5861
16 V A 1.4676
17 V A 2.2624
18 V A 1.8980
19 N A -0.4427
20 N A -1.5257
21 S A -1.4275
22 G A -1.7278
23 H A -1.5915
24 A A -1.2594
25 D A -1.7401
26 V A -0.8167
27 K A -2.5176
28 K A -3.1935
29 Q A -3.2292
30 Q A -3.1008
31 Q A -2.5621
32 Q A -2.1437
33 V A -0.5474
34 E A -2.2331
35 H A -1.8681
36 T A -1.2016
37 E A -1.6030
38 F A 0.5676
39 T A -0.3945
40 H A -1.0256
41 T A -0.9201
42 E A -1.8019
43 V A -0.1131
44 K A -1.1916
45 A A 0.0922
46 P A 0.7656
47 L A 1.8336
48 I A 2.1459
49 H A 0.2488
50 P A -0.0400
51 A A 0.0841
52 P A 0.2621
53 P A 1.1552
54 I A 2.7359
55 I A 2.6964
56 S A 1.2280
57 T A 0.6422
58 G A -0.0561
59 A A 0.0331
60 A A -0.4482
61 G A -0.3067
62 L A 0.8619
63 A A 0.3101
64 E A -1.1772
65 E A -0.9969
66 I A 1.4245
67 V A 1.2367
68 G A -0.3902
69 Q A -1.0175
70 G A 0.0368
71 F A 1.4837
72 T A 0.5160
73 A A 0.5979
74 S A -0.0918
75 A A -0.0227
76 A A -0.2862
77 R A -0.9835
78 I A 0.7920
79 S A -0.1683
80 G A -0.3642
81 G A -0.7348
82 T A -0.7453
83 A A -0.6502
84 E A -1.0871
85 V A 0.7284
86 H A -0.2671
87 L A 0.7237
88 Q A -0.4614
89 P A -0.2944
90 S A -0.3034
91 A A -0.4551
92 A A -0.5958
93 M A -0.6075
94 T A -1.7511
95 E A -3.2199
96 E A -3.9025
97 A A -3.5585
98 R A -4.7823
99 R A -5.3328
100 D A -5.2900
101 Q A -4.8582
102 E A -5.4162
103 R A -5.2310
104 Y A -3.5773
105 R A -4.6449
106 Q A -4.4663
107 E A -3.8609
108 Q A -3.1572
109 E A -3.4606
110 S A -2.3229
111 I A -1.0483
112 A A -2.2972
113 K A -3.2161
114 Q A -3.3090
115 Q A -3.5584
116 E A -4.4661
117 R A -5.1086
118 E A -4.8555
119 M A -3.7552
120 E A -4.8043
121 K A -4.9170
122 K A -4.1556
123 T A -3.2205
124 E A -3.8817
125 A A -2.6842
126 Y A -1.7627
127 R A -3.6840
128 K A -3.6570
129 T A -2.4255
130 A A -2.8760
131 E A -3.8671
132 A A -3.3987
133 E A -4.1019
134 A A -3.5366
135 E A -4.4323
136 K A -4.4461
137 I A -2.8474
138 R A -4.3186
139 K A -5.0144
140 E A -4.2495
141 L A -2.8503
142 E A -4.4874
143 K A -4.3409
144 Q A -4.2786
145 H A -3.5329
146 A A -3.1875
147 R A -3.9069
148 D A -3.6117
149 V A -2.5503
150 E A -3.1480
151 F A -1.4166
152 R A -2.5482
153 K A -3.1423
154 D A -2.4350
155 L A -0.1606
156 I A -0.1068
157 E A -2.2302
158 S A -1.9908
159 T A -1.3711
160 I A -1.8902
161 D A -3.9299
162 R A -4.5927
163 Q A -4.2693
164 K A -4.6209
165 R A -4.9508
166 E A -4.3331
167 V A -2.4690
168 D A -3.1611
169 L A -2.1668
170 E A -2.7938
171 A A -2.2742
172 K A -2.4993
173 M A -1.8895
174 A A -2.5102
175 K A -3.7740
176 R A -4.5615
177 E A -4.1533
178 L A -2.4432
179 D A -4.1561
180 R A -4.5468
181 E A -3.8561
182 G A -2.9186
183 Q A -2.8921
184 L A -1.4336
185 A A -2.0917
186 K A -3.3062
187 E A -3.5746
188 A A -2.0420
189 L A -1.9497
190 E A -3.5382
191 R A -3.5340
192 S A -2.2950
193 R A -2.8865
194 L A -1.1219
195 A A -1.1256
196 T A -1.1882
197 N A -1.2503
198 V A 0.1865
199 E A -1.0295
200 V A 0.2845
201 N A -0.5549
202 F A 0.4827
203 D A -1.4319
204 S A -0.7820
205 A A -0.4801
206 A A -0.6070
207 G A -1.1511
208 H A -1.1718
209 T A -0.1495
210 V A 1.2979
211 S A 0.2809
212 G A -0.4006
213 G A -0.5975
214 T A -0.0046
215 T A 0.5665
216 V A 1.5191
217 S A 0.3124
218 T A -0.5216
219 S A -1.3101
220 D A -2.7009
221 K A -2.3900
222 M A -0.9168
223 E A -1.8336
224 I A -0.4776
225 K A -2.4251
226 R A -3.0162
227 N A -2.4008
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 -1.7873 5.4419 View CSV PDB
4.5 -1.9708 5.4419 View CSV PDB
5.0 -2.2171 5.4419 View CSV PDB
5.5 -2.4779 5.4419 View CSV PDB
6.0 -2.6983 5.4419 View CSV PDB
6.5 -2.8388 5.4419 View CSV PDB
7.0 -2.8892 5.4419 View CSV PDB
7.5 -2.87 5.4419 View CSV PDB
8.0 -2.8116 5.4419 View CSV PDB
8.5 -2.7322 5.4419 View CSV PDB
9.0 -2.6358 5.4419 View CSV PDB