Project name: 7ccf0e93df08692

Status: done

Started: 2025-05-05 12:50:47
Chain sequence(s) A: TVIPLQTTVQTPITLGSANNFAVIAGSSVTNTGATNITGDLGLSPGTSIGGFPPGILNGTLHINDAIANQAKLDITTAYNDAAARVASDMVTISGNIGGLTLTPGLYKSTSSLAVSSDVTFDALGDPSAIFVIQIASTLTTTPGRKVLLSGGALASNIYWQVSSSASFGTTTSFKGTVIALESITFDTGATLEGRALARNGAVTMEGNTFVLPLEHHHHHH
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 globular. Max 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                                          (00:01:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7ccf0e93df08692/tmp/folded.pdb                (00:01:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:14)
Show buried residues
Minimal score value
-2.5248
Maximal score value
2.0224
Average score
-0.2604
Total score value
-57.5585
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
38 T A 0.8346
39 V A 2.0224
40 I A 1.4113
41 P A 1.0090
42 L A 1.5497
43 Q A 0.7370
44 T A 0.5494
45 T A 1.0128
46 V A 1.6797
47 Q A 0.0000
48 T A 0.2717
49 P A -0.0248
50 I A 0.0000
51 T A -0.3409
52 L A 0.0000
53 G A -0.4636
54 S A -0.3246
55 A A 0.0000
56 N A -1.1161
57 N A -1.4549
58 F A 0.0000
59 A A 0.0000
60 V A 0.0000
61 I A 0.0000
62 A A 0.0000
63 G A 0.0000
64 S A -0.8622
65 S A -0.3981
66 V A 0.0000
67 T A -0.1805
68 N A 0.0000
69 T A -0.6831
70 G A -0.4115
71 A A -0.1109
72 T A 0.0000
73 N A -0.0301
74 I A 0.0000
75 T A -0.3176
76 G A -0.5740
77 D A -0.6137
78 L A 0.0000
79 G A 0.0000
80 L A 0.0000
81 S A 0.0000
82 P A -0.8859
83 G A -0.4814
84 T A -0.2134
85 S A -0.1452
86 I A 0.3391
87 G A -0.1449
88 G A -0.0682
89 F A 0.5382
90 P A 0.1711
91 P A -0.0304
92 G A 0.0000
93 I A 1.0654
94 L A 0.3280
95 N A -0.7938
96 G A -0.7787
97 T A -0.1127
98 L A 0.7713
99 H A 0.4729
100 I A 0.3644
101 N A -0.6962
102 D A -0.5454
103 A A -0.1038
104 I A 0.6151
105 A A 0.0000
106 N A -0.7667
107 Q A -0.4139
108 A A 0.0000
109 K A -0.1843
110 L A 0.8270
111 D A -0.1158
112 I A 0.0000
113 T A -0.2174
114 T A -0.3647
115 A A 0.0000
116 Y A -0.5055
117 N A -1.4871
118 D A -1.1854
119 A A 0.0000
120 A A -0.4003
121 A A -0.1036
122 R A 0.3433
123 V A 1.5529
124 A A 0.8108
125 S A -0.0286
126 D A -0.1277
127 M A 0.2664
128 V A 0.0000
129 T A -0.2670
130 I A 0.0000
131 S A -0.6166
132 G A -0.7991
133 N A -1.3117
134 I A 0.0000
135 G A -1.1345
136 G A -0.8301
137 L A -0.0298
138 T A 0.1378
139 L A 0.0000
140 T A 0.4919
141 P A 0.4952
142 G A 0.0000
143 L A 0.0000
144 Y A 0.0000
145 K A -0.3634
146 S A 0.0000
147 T A -0.3426
148 S A -0.3695
149 S A -0.4386
150 L A 0.0000
151 A A -0.6373
152 V A 0.0000
153 S A -0.9638
154 S A -0.9680
156 D A -1.4010
157 V A 0.0000
158 T A -0.2057
159 F A 0.0000
160 D A -0.2082
161 A A 0.0000
162 L A 0.4871
163 G A -0.7845
164 D A -1.7895
165 P A -1.5723
166 S A -1.4274
167 A A 0.0000
168 I A 0.0000
169 F A 0.0000
170 V A 0.0000
171 I A 0.0000
172 Q A 0.0000
173 I A 0.0000
174 A A -0.2037
175 S A -0.1473
176 T A -0.3294
177 L A 0.0000
178 T A -0.3352
179 T A 0.0000
180 T A -0.6389
181 P A -0.8439
182 G A -0.8760
183 R A -1.3132
184 K A -1.4978
185 V A 0.0000
186 L A 0.0886
187 L A 0.1977
188 S A -0.0065
189 G A -0.4632
190 G A -0.9548
191 A A 0.0000
192 L A 0.0000
193 A A 0.0000
194 S A 0.0000
195 N A 0.0000
196 I A 0.0000
197 Y A 0.0000
198 W A 0.0000
199 Q A 0.0000
200 V A 0.0000
201 S A -0.2117
202 S A -0.5725
203 S A -0.5113
204 A A 0.0000
205 S A -0.3761
206 F A 0.0000
207 G A -0.7465
208 T A -0.8867
209 T A -0.7536
210 T A 0.0000
211 S A -0.8138
212 F A 0.0000
213 K A -0.3273
214 G A 0.0000
215 T A 0.0000
216 V A 0.0000
217 I A 0.0000
218 A A 0.0000
219 L A -0.6927
220 E A -1.6761
221 S A -0.9896
222 I A 0.0000
223 T A -0.4844
224 F A 0.0000
225 D A -1.5045
226 T A -1.0659
227 G A -0.7709
228 A A 0.0000
229 T A -0.4294
230 L A 0.0000
231 E A 0.0500
232 G A 0.0000
233 R A 0.0000
234 A A 0.0000
235 L A 0.0000
236 A A 0.0000
237 R A -0.9696
238 N A -1.8816
239 G A -1.3050
240 A A -0.6550
241 V A 0.0000
242 T A -0.4118
243 M A 0.0000
244 E A -1.3294
245 G A -0.9438
246 N A 0.0000
247 T A -0.0654
248 F A 0.0000
249 V A 0.6233
250 L A -0.0292
251 P A 0.0000
252 L A -0.3172
253 E A -2.3527
254 H A -1.8290
255 H A -2.4018
256 H A -2.5248
257 H A -2.0943
258 H A -2.4297
259 H A -2.4422
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.0216 4.1419 View CSV PDB
4.5 -0.0468 4.1419 View CSV PDB
5.0 -0.0744 4.1419 View CSV PDB
5.5 -0.099 4.1419 View CSV PDB
6.0 -0.1169 4.1419 View CSV PDB
6.5 -0.1285 4.1419 View CSV PDB
7.0 -0.1376 4.1419 View CSV PDB
7.5 -0.1464 4.1419 View CSV PDB
8.0 -0.1544 4.1419 View CSV PDB
8.5 -0.1592 4.1419 View CSV PDB
9.0 -0.1591 4.1419 View CSV PDB