Project name: 4b771d6843479f8

Status: done

Started: 2025-06-29 17:17:25
Chain sequence(s) A: SSTTQYDHKESCNGLYYQGSCYILHSDYKSFEDAKANCAAESSTLPNKSDVLTTWLIDYVEDTWGSDGNPITKTTSDYQDSDVSQEVREYFCTGGGGSGGGGSMGAAASIQTTVNTLSERISSKLEQEANASAQTKCDIEIGNFYIRQNHGCNITVKNMCSADADAQLDAVLSAATETYSGLTPEQKAYVPAMFTAALNIQTSVNTVVRDFENYVKQTCNSSAVVDNKLKIQNVIIDECYGAPGSPTNLEFINTGSSKGNCAIKALMQLTTKATTQIAPRQVAG
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                                          (00:05:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4b771d6843479f8/tmp/folded.pdb                (00:05:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:10:05)
Show buried residues

Minimal score value
-3.8331
Maximal score value
0.8821
Average score
-0.9248
Total score value
-262.6341

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 S A -0.3464
2 S A -0.5448
3 T A -0.4427
4 T A -0.6756
5 Q A -1.3921
6 Y A -0.7450
7 D A -2.8403
8 H A -3.1372
9 K A -3.5967
10 E A -3.6130
11 S A -2.0071
12 C A 0.0000
13 N A -0.7531
14 G A 0.0000
15 L A 0.0000
16 Y A -0.4738
17 Y A -0.4287
18 Q A -1.3923
19 G A -1.4746
20 S A -0.6430
21 C A 0.0000
22 Y A 0.0000
23 I A 0.0141
24 L A -0.2792
25 H A -0.5150
26 S A -0.8169
27 D A -0.6834
28 Y A 0.5955
29 K A -0.7485
30 S A -1.0980
31 F A -1.6145
32 E A -2.7715
33 D A -2.5764
34 A A 0.0000
35 K A -2.1004
36 A A -1.7158
37 N A -1.5935
38 C A 0.0000
39 A A -0.8464
40 A A -0.6831
41 E A -1.3010
42 S A -0.8791
43 S A -0.8054
44 T A -0.7428
45 L A 0.0000
46 P A 0.0000
47 N A -2.4693
48 K A -2.2613
49 S A -1.6231
50 D A -2.4636
51 V A 0.0000
52 L A -1.3421
53 T A -0.5748
54 T A -0.3880
55 W A -0.3927
56 L A 0.0000
57 I A 0.0000
58 D A -2.3558
59 Y A 0.0000
60 V A 0.0000
61 E A -1.8694
62 D A -1.3949
63 T A 0.0000
64 W A 0.0000
65 G A 0.0000
66 S A -1.6524
67 D A -2.2267
68 G A 0.0000
69 N A -1.0295
70 P A 0.0000
71 I A 0.0000
72 T A -1.5144
73 K A -2.1716
74 T A -1.2768
75 T A -1.0325
76 S A -1.4254
77 D A -2.3661
78 Y A -1.6874
79 Q A -2.8053
80 D A -3.0533
81 S A -2.5581
82 D A -2.8323
83 V A -1.5384
84 S A -1.5302
85 Q A -1.6632
86 E A -0.7721
87 V A 0.6255
88 R A 0.0000
89 E A 0.0000
90 Y A 0.0000
91 F A 0.0000
92 C A 0.0000
93 T A 0.0000
94 G A -0.6701
95 G A -1.2729
96 G A -1.7586
97 G A -1.2844
98 S A -1.1607
99 G A -0.9714
100 G A -1.0135
101 G A -1.0335
102 G A -0.9330
103 S A -0.5503
104 M A -0.4176
105 G A -0.7198
106 A A -0.3800
107 A A 0.0000
108 A A -0.2262
109 S A -0.4006
110 I A 0.0000
111 Q A -0.8922
112 T A -0.5685
113 T A -0.6751
114 V A 0.0000
115 N A -1.9960
116 T A -1.4530
117 L A -1.2104
118 S A -1.6290
119 E A -2.4417
120 R A -1.9411
121 I A 0.0000
122 S A -1.6950
123 S A -2.2604
124 K A -2.7893
125 L A 0.0000
126 E A -3.5843
127 Q A -3.4721
128 E A -3.8331
129 A A 0.0000
130 N A -3.1086
131 A A 0.0000
132 S A -1.7193
133 A A -1.3232
134 Q A -1.7078
135 T A -1.8596
136 K A -2.5827
137 C A -2.3341
138 D A -2.6721
139 I A 0.0000
140 E A -1.7282
141 I A 0.0000
142 G A -0.9732
143 N A -0.7898
144 F A 0.2464
145 Y A 0.2470
146 I A -0.9979
147 R A -2.6204
148 Q A -2.7338
149 N A -2.0077
150 H A 0.0000
151 G A -0.8377
152 C A 0.0000
153 N A -1.8253
154 I A -0.5268
155 T A -0.4175
156 V A -0.0529
157 K A -0.5940
158 N A -1.1595
159 M A 0.0000
160 C A 0.0000
161 S A -1.7386
162 A A -1.5382
163 D A -2.4271
164 A A -1.7434
165 D A -2.9210
166 A A -2.7478
167 Q A 0.0000
168 L A 0.0000
169 D A -2.8263
170 A A 0.0000
171 V A 0.0000
172 L A 0.0000
173 S A -1.2198
174 A A 0.0000
175 A A -0.6128
176 T A -0.8648
177 E A -1.2784
178 T A 0.0000
179 Y A -0.2849
180 S A -0.7376
181 G A -0.8320
182 L A -0.7056
183 T A -0.9614
184 P A -1.1290
185 E A -1.8733
186 Q A -0.8985
187 K A -0.6007
188 A A -0.1243
189 Y A 0.8821
190 V A 0.8191
191 P A 0.4205
192 A A 0.3711
193 M A 0.4274
194 F A 0.0000
195 T A -0.4996
196 A A -0.3200
197 A A 0.0000
198 L A -0.3987
199 N A -1.1195
200 I A -0.4896
201 Q A -1.2220
202 T A -0.8561
203 S A -0.2236
204 V A 0.3333
205 N A -1.2016
206 T A -1.1682
207 V A 0.0000
208 V A -1.2210
209 R A -2.6415
210 D A -2.1700
211 F A 0.0000
212 E A -2.6990
213 N A -2.8268
214 Y A -1.6054
215 V A 0.0000
216 K A -2.9431
217 Q A -2.3315
218 T A -1.2033
219 C A 0.0000
220 N A -1.4521
221 S A -0.8860
222 S A -0.5315
223 A A -0.5772
224 V A -0.3894
225 V A -0.3611
226 D A -1.8110
227 N A -1.5044
228 K A -1.9601
229 L A -0.6073
230 K A -1.6814
231 I A -0.6223
232 Q A -0.8668
233 N A -0.9853
234 V A 0.0000
235 I A -0.1501
236 I A 0.0000
237 D A -2.6443
238 E A -2.1171
239 C A 0.0000
240 Y A -0.5315
241 G A 0.0000
242 A A 0.0000
243 P A -0.0326
244 G A -0.9144
245 S A -0.6017
246 P A -0.8306
247 T A 0.0000
248 N A -2.0587
249 L A 0.0000
250 E A -1.3272
251 F A 0.0000
252 I A 0.0000
253 N A 0.0000
254 T A 0.0000
255 G A 0.0000
256 S A -1.1578
257 S A -0.7644
258 K A -0.9349
259 G A 0.0000
260 N A 0.0000
261 C A -0.2435
262 A A 0.0000
263 I A 0.0000
264 K A -0.5894
265 A A 0.0000
266 L A 0.0000
267 M A 0.0000
268 Q A -0.7354
269 L A -0.0473
270 T A -0.1306
271 T A 0.0000
272 K A -0.4915
273 A A 0.1380
274 T A 0.0000
275 T A -0.3662
276 Q A -0.3064
277 I A 0.0000
278 A A -0.8159
279 P A 0.0000
280 R A -1.9802
281 Q A -2.2140
282 V A -0.7251
283 A A -0.6584
284 G A -0.5891
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.5987 1.828 View CSV PDB
4.5 -0.6857 1.7574 View CSV PDB
5.0 -0.7908 1.6694 View CSV PDB
5.5 -0.8989 1.5798 View CSV PDB
6.0 -0.9949 1.506 View CSV PDB
6.5 -1.0676 1.4646 View CSV PDB
7.0 -1.1158 1.4622 View CSV PDB
7.5 -1.1466 1.4743 View CSV PDB
8.0 -1.166 1.4992 View CSV PDB
8.5 -1.174 1.5263 View CSV PDB
9.0 -1.167 1.5505 View CSV PDB