Project name: e01ab243ea68169

Status: done

Started: 2025-02-22 09:00:19
Chain sequence(s) A: AQPKSGFSTDRPLWYPGAKAPEYLDGSLVGDYGFDPFGLGKPAEYLQYDYDGLDQNLAKNLAGDIIGTRTESADVKSTSLQPYSEVFGLQRFRECELIHGRWAMLATLGALTVEGLTGITWQDAGKVELIEGSSYLGQPLPFSMTTLIWIEVLVIGYIEFQRNAELDTEKRLYPGGTFDPLGLASDPEKKPILQLAEIKHARLAMVGFLGFAVQAAVTGKGPLNNWVTHLSDPLHTTILDRFL
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]                                                (00:00:05)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:05)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:05)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:05)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:05)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:05)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e01ab243ea68169/tmp/folded.pdb                (00:03:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:26)
Show buried residues
Minimal score value
-2.8854
Maximal score value
3.9754
Average score
0.1616
Total score value
39.2571
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 A A -0.8191
2 Q A -1.7720
3 P A -1.7647
4 K A -2.1058
5 S A -1.1190
6 G A -0.3732
7 F A 0.5241
8 S A -0.3293
9 T A -0.8635
10 D A -1.7695
11 R A -1.0528
12 P A -0.3539
13 L A 0.6930
14 W A 1.7003
15 Y A 1.2359
16 P A -0.0325
17 G A -0.6022
18 A A -0.2935
19 K A -1.4974
20 A A -0.6328
21 P A -1.3786
22 E A -2.0269
23 Y A -1.3282
24 L A 0.0000
25 D A -0.7772
26 G A -0.2441
27 S A -0.2230
28 L A 0.0293
29 V A 0.4356
30 G A 0.0780
31 D A 0.4438
32 Y A 1.1349
33 G A 0.0000
34 F A 2.2377
35 D A 1.3107
36 P A 1.1911
37 F A 2.0725
38 G A 0.8921
39 L A 1.4541
40 G A 0.4237
41 K A -1.2954
42 P A -1.0813
43 A A -0.9421
44 E A -1.9965
45 Y A -0.1890
46 L A 1.4040
47 Q A 0.7544
48 Y A 1.1156
49 D A -0.5435
50 Y A 0.3377
51 D A -0.4216
52 G A 0.0338
53 L A 0.6666
54 D A -0.8705
55 Q A -1.6507
56 N A -1.4290
57 L A 0.0179
58 A A -0.7444
59 K A -1.3799
60 N A -0.7356
61 L A 0.7112
62 A A -0.1498
63 G A -0.5115
64 D A -0.7414
65 I A 1.5620
66 I A 1.8483
67 G A 0.9270
68 T A 0.1213
69 R A -1.1305
70 T A -1.4149
71 E A -1.6317
72 S A -1.1120
73 A A -1.0730
74 D A -2.4407
75 V A -1.8867
76 K A -2.2622
77 S A -0.9507
78 T A -0.6386
79 S A 0.1438
80 L A 0.8349
81 Q A -0.6532
82 P A -1.1851
83 Y A -0.6624
84 S A -0.7877
85 E A 0.3266
86 V A 2.0176
87 F A 1.8094
88 G A 0.3481
89 L A 0.2932
90 Q A -0.8314
91 R A -0.0482
92 F A 0.5677
93 R A 0.0000
94 E A 0.0000
95 C A -0.2004
96 E A -0.6946
97 L A 0.0000
98 I A -0.0215
99 H A -0.6424
100 G A 0.0000
101 R A -0.0354
102 W A 1.1965
103 A A 0.0000
104 M A 1.3109
105 L A 2.2881
106 A A 1.5964
107 T A 1.7457
108 L A 2.1659
109 G A 1.1248
110 A A 0.0000
111 L A 1.0357
112 T A 0.9912
113 V A 1.4386
114 E A 0.0000
115 G A 0.3948
116 L A 1.5968
117 T A 1.0055
118 G A 0.2004
119 I A 0.4907
120 T A -0.2433
121 W A -0.2573
122 Q A -0.9990
123 D A -1.3933
124 A A -0.6713
125 G A -0.9171
126 K A -1.4106
127 V A -0.4561
128 E A -0.2825
129 L A 1.1412
130 I A 1.2327
131 E A -0.9243
132 G A -0.2405
133 S A 0.3020
134 S A 0.1197
135 Y A 1.2234
136 L A 1.3354
137 G A 0.0074
138 Q A -0.7000
139 P A -0.4943
140 L A 0.4567
141 P A 0.3534
142 F A 1.1268
143 S A 1.0199
144 M A 1.7292
145 T A 1.2758
146 T A 1.5184
147 L A 2.2773
148 I A 2.9686
149 W A 3.3569
150 I A 3.0587
151 E A 1.7878
152 V A 3.3225
153 L A 3.9754
154 V A 3.6278
155 I A 2.9702
156 G A 2.4631
157 Y A 3.0515
158 I A 2.4987
159 E A 0.9142
160 F A 1.8394
161 Q A 0.1762
162 R A -0.4765
163 N A -0.2316
164 A A -0.5732
165 E A -1.3492
166 L A -1.3743
167 D A -2.7402
168 T A -2.3176
169 E A -2.8854
170 K A -2.5782
171 R A 0.0000
172 L A -1.1952
173 Y A -0.7304
174 P A -0.9501
175 G A -0.0029
176 G A -0.0863
177 T A 0.5771
178 F A 1.6871
179 D A 0.9970
180 P A 0.8699
181 L A 1.7898
182 G A 0.7777
183 L A 0.8745
184 A A -0.4902
185 S A -1.1503
186 D A -2.5258
187 P A -2.1187
188 E A -2.7673
189 K A -1.8798
190 K A -1.4026
191 P A -0.4397
192 I A 0.8164
193 L A 0.4481
194 Q A 0.0327
195 L A 0.2659
196 A A -0.2523
197 E A -0.8548
198 I A 0.0000
199 K A -1.6023
200 H A -1.2687
201 A A 0.0000
202 R A -0.5981
203 L A 1.0980
204 A A 1.4345
205 M A 1.5376
206 V A 2.6534
207 G A 1.7698
208 F A 2.2563
209 L A 2.5610
210 G A 1.4526
211 F A 0.0000
212 A A 1.1359
213 V A 1.3881
214 Q A 0.4211
215 A A 0.0357
216 A A 0.1854
217 V A 0.3857
218 T A -0.5649
219 G A -0.7576
220 K A -1.0052
221 G A 0.0000
222 P A 0.0000
223 L A 0.4333
224 N A -0.1149
225 N A 0.0000
226 W A 1.3334
227 V A 2.0419
228 T A 0.5855
229 H A 0.6306
230 L A 1.7724
231 S A 0.6469
232 D A 0.0005
233 P A 0.2987
234 L A 0.8923
235 H A -0.9184
236 T A -0.6105
237 T A 0.0214
238 I A 0.9815
239 L A 1.6957
240 D A -0.2649
241 R A -0.5762
242 F A 2.0291
243 L A 2.0210
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 0.9288 6.7558 View CSV PDB
4.5 0.8591 6.6704 View CSV PDB
5.0 0.7776 6.5462 View CSV PDB
5.5 0.6987 6.404 View CSV PDB
6.0 0.6352 6.2659 View CSV PDB
6.5 0.5945 6.1545 View CSV PDB
7.0 0.576 6.0861 View CSV PDB
7.5 0.5736 6.055 View CSV PDB
8.0 0.5819 6.0435 View CSV PDB
8.5 0.6002 6.0397 View CSV PDB
9.0 0.6297 6.0384 View CSV PDB