Project name: CAHS2_4D

Status: done

Started: 2025-05-13 06:47:32
Chain sequence(s) A: MEAMNMNIPRDAMFVPPPESEQNGYHEKSEVQQTSYMQSQVKVPHYNFPTPYFTTSFSAQELLGEGFQASISRISAVTEDMQSMEIPEFVEEARRDYAAKTRENEMLGQQYEKELERKSEAYRKHQEVEADKIRKELEKQHMRDIEFRKEIAELAIENQKRMIDLECRYAKKDMDRERTKVRMMLEQQKFHSDIQVNLDSSAAGTESGGHVVSQSEKFTERNREMKR
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.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:08:12)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d47ce8badbdedd3/tmp/folded.pdb                (00:08:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:11:52)
Show buried residues
Minimal score value
-5.4803
Maximal score value
2.9963
Average score
-1.5703
Total score value
-356.4606
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 0.1806
2 E A -1.0899
3 A A -0.2751
4 M A 0.2409
5 N A -0.5735
6 M A 0.6497
7 N A -0.3192
8 I A 0.7486
9 P A -0.9076
10 R A -2.2873
11 D A -1.8831
12 A A 0.1481
13 M A 1.6151
14 F A 2.9963
15 V A 2.8002
16 P A 0.8270
17 P A -0.2782
18 P A -1.3314
19 E A -2.6721
20 S A -2.4717
21 E A -3.3107
22 Q A -2.9369
23 N A -2.1919
24 G A -1.2968
25 Y A -0.4212
26 H A -1.8434
27 E A -3.1101
28 K A -3.1419
29 S A -2.3087
30 E A -2.1471
31 V A -0.3479
32 Q A -1.3391
33 Q A -1.3815
34 T A -0.3644
35 S A -0.0283
36 Y A 1.1603
37 M A 0.8032
38 Q A -0.5298
39 S A -0.6098
40 Q A -0.8975
41 V A 0.6251
42 K A -0.5847
43 V A 1.0895
44 P A 0.0871
45 H A -0.3400
46 Y A 0.9139
47 N A -0.1052
48 F A 1.3853
49 P A 0.6122
50 T A 0.6348
51 P A 1.0969
52 Y A 2.0479
53 F A 2.4230
54 T A 1.4045
55 T A 0.8923
56 S A 0.8991
57 F A 1.5517
58 S A 0.1462
59 A A -0.2340
60 Q A -1.3108
61 E A -1.6083
62 L A 0.7206
63 L A 1.0680
64 G A -0.6092
65 E A -1.6158
66 G A -0.5703
67 F A 1.0408
68 Q A -0.3705
69 A A -0.3030
70 S A 0.5761
71 I A 1.6539
72 S A 0.1515
73 R A -0.5637
74 I A 1.6391
75 S A 0.8200
76 A A 0.8018
77 V A 1.2907
78 T A -0.0487
79 E A -2.0272
80 D A -2.3622
81 M A -0.8784
82 Q A -1.5334
83 S A -0.6726
84 M A 0.0075
85 E A -1.0966
86 I A -0.1749
87 P A -1.0761
88 E A -2.1142
89 F A -0.6588
90 V A -1.8165
91 E A -3.2500
92 E A -3.4916
93 A A -2.3312
94 R A -3.6169
95 R A -3.7015
96 D A -2.9697
97 Y A -1.7298
98 A A -2.3008
99 A A -2.8361
100 K A -3.5722
101 T A -2.9433
102 R A -3.8696
103 E A -3.9269
104 N A -3.7403
105 E A -3.5611
106 M A -2.0393
107 L A -1.1752
108 G A -2.1113
109 Q A -2.5773
110 Q A -2.2928
111 Y A -1.4183
112 E A -3.3362
113 K A -4.2944
114 E A -4.0014
115 L A -2.7027
116 E A -4.2676
117 R A -4.5021
118 K A -3.4172
119 S A -2.9864
120 E A -4.0861
121 A A -2.9169
122 Y A -2.0963
123 R A -4.1027
124 K A -3.9805
125 H A -3.2884
126 Q A -3.9564
127 E A -3.7245
128 V A -2.0913
129 E A -3.5276
130 A A -3.0985
131 D A -3.6275
132 K A -3.7358
133 I A -2.1107
134 R A -3.8720
135 K A -4.9332
136 E A -4.1520
137 L A -2.6922
138 E A -4.4102
139 K A -4.4525
140 Q A -4.0932
141 H A -3.1245
142 M A -2.5099
143 R A -3.3222
144 D A -2.7029
145 I A -1.9043
146 E A -2.5876
147 F A -1.1550
148 R A -2.5001
149 K A -3.2773
150 E A -2.3099
151 I A -0.3522
152 A A -1.2356
153 E A -2.0625
154 L A -0.5179
155 A A -0.7495
156 I A -0.9360
157 E A -2.4034
158 N A -2.3805
159 Q A -2.3141
160 K A -3.0172
161 R A -2.8652
162 M A -1.4318
163 I A -0.9875
164 D A -2.1916
165 L A -1.4333
166 E A -2.0484
167 C A -1.7849
168 R A -2.5518
169 Y A -1.6655
170 A A -2.4752
171 K A -3.7826
172 K A -4.3026
173 D A -4.3467
174 M A -3.5210
175 D A -4.8601
176 R A -5.4803
177 E A -5.0015
178 R A -4.1975
179 T A -3.1433
180 K A -2.9684
181 V A -1.4253
182 R A -2.1705
183 M A -0.8331
184 M A -0.0893
185 L A -0.2441
186 E A -2.0428
187 Q A -1.7779
188 Q A -2.1107
189 K A -2.2590
190 F A -0.8108
191 H A -1.5711
192 S A -1.2525
193 D A -0.7394
194 I A 0.7058
195 Q A -0.4006
196 V A 0.7016
197 N A -0.2289
198 L A 0.6760
199 D A -0.8230
200 S A -0.4572
201 S A -0.4807
202 A A -0.2890
203 A A -0.8713
204 G A -1.1999
205 T A -1.2425
206 E A -2.2127
207 S A -1.6218
208 G A -1.2448
209 G A -0.8042
210 H A -0.0558
211 V A 1.7958
212 V A 1.8746
213 S A 0.1398
214 Q A -1.4555
215 S A -1.7247
216 E A -2.6295
217 K A -2.4051
218 F A -0.4349
219 T A -1.7424
220 E A -3.7061
221 R A -3.9144
222 N A -3.8582
223 R A -4.7549
224 E A -4.2739
225 M A -2.2643
226 K A -3.3090
227 R A -3.0872
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 -1.3901 6.5101 View CSV PDB
4.5 -1.5689 6.471 View CSV PDB
5.0 -1.8031 6.421 View CSV PDB
5.5 -2.0442 6.366 View CSV PDB
6.0 -2.2428 6.3092 View CSV PDB
6.5 -2.3634 6.2518 View CSV PDB
7.0 -2.3973 6.1943 View CSV PDB
7.5 -2.3662 6.1372 View CSV PDB
8.0 -2.3005 6.0813 View CSV PDB
8.5 -2.2171 6.0287 View CSV PDB
9.0 -2.1197 5.9844 View CSV PDB