Project name: b52862e830511d

Status: done

Started: 2025-02-22 13:45:04
Chain sequence(s) A: MADKDEAATRGNDWEVVSLTASAYAAAPGPKPVVDSKDDDHKEVTPCYEAETSHPLYMSRHFVFPPTGQLENTSDLTEASLTGSHCKEGSDLSLKGLDLSDDFGGLEFSEDKGKKEENIYTTAMSSLDDERAIGGSHVYEPVEEPTEPVSPSDVTLDLNPIKDDEVANSPPSEEAWWKRSVASLIAQAKETNTVWSICIAAAVMGIVILGQHWQQERWQILQQKWESSIGNEKAGRLMGPISRLKQAFVGGQRRDSFIRASAQNDR
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:58)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b52862e830511d/tmp/folded.pdb                 (00:01:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:00)
Show buried residues
Minimal score value
-4.1873
Maximal score value
4.3877
Average score
-0.5964
Total score value
-158.6369
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 0.4766
2 A A -0.8478
3 D A -2.7081
4 K A -3.6769
5 D A -3.8654
6 E A -2.9884
7 A A -1.4670
8 A A -1.1883
9 T A -1.4710
10 R A -2.6335
11 G A -2.2683
12 N A -2.6856
13 D A -2.5409
14 W A -0.2875
15 E A -0.6132
16 V A 1.9671
17 V A 2.5738
18 S A 1.6194
19 L A 2.1167
20 T A 0.9788
21 A A 0.7875
22 S A 0.4771
23 A A 0.7964
24 Y A 1.3520
25 A A 0.6183
26 A A 0.3499
27 A A 0.1510
28 P A -0.7523
29 G A -1.1455
30 P A -1.1645
31 K A -1.3686
32 P A -0.0802
33 V A 1.4542
34 V A 1.1898
35 D A -1.2365
36 S A -1.8041
37 K A -3.5550
38 D A -4.1851
39 D A -4.1873
40 D A -4.1107
41 H A -3.3147
42 K A -3.0185
43 E A -2.0558
44 V A 0.3485
45 T A 0.3896
46 P A 0.3852
47 C A 0.9521
48 Y A 0.4630
49 E A -1.4891
50 A A -1.2921
51 E A -2.3436
52 T A -1.6050
53 S A -1.0817
54 H A -0.8947
55 P A 0.4548
56 L A 2.0262
57 Y A 2.0624
58 M A 1.3742
59 S A -0.0615
60 R A -1.0688
61 H A -0.1266
62 F A 2.2873
63 V A 2.9331
64 F A 3.0428
65 P A 1.2121
66 P A 0.0507
67 T A -0.2371
68 G A -1.0712
69 Q A -1.4584
70 L A -0.3647
71 E A -2.1609
72 N A -2.1995
73 T A -1.4544
74 S A -1.3121
75 D A -1.2901
76 L A 0.1929
77 T A -0.6362
78 E A -1.3672
79 A A -0.7225
80 S A 0.0593
81 L A 1.0767
82 T A 0.3859
83 G A -0.4505
84 S A -0.6318
85 H A -1.2070
86 C A -1.0381
87 K A -2.6473
88 E A -2.8225
89 G A -2.0447
90 S A -1.5606
91 D A -1.1206
92 L A 0.6916
93 S A 0.2189
94 L A 0.9642
95 K A -0.9215
96 G A -0.4491
97 L A 0.6883
98 D A -0.9511
99 L A 0.3333
100 S A -0.9036
101 D A -2.2648
102 D A -1.7508
103 F A 0.5009
104 G A -0.3600
105 G A 0.0772
106 L A 1.0853
107 E A -0.5619
108 F A 0.6405
109 S A -1.1602
110 E A -3.0060
111 D A -3.6011
112 K A -3.6318
113 G A -3.1849
114 K A -3.7266
115 K A -4.0969
116 E A -4.0204
117 E A -3.0564
118 N A -1.4433
119 I A 1.2788
120 Y A 1.7085
121 T A 0.9769
122 T A 0.7773
123 A A 0.5953
124 M A 1.1168
125 S A 0.3254
126 S A 0.0470
127 L A 0.2060
128 D A -2.3345
129 D A -3.6882
130 E A -4.0390
131 R A -2.7476
132 A A -0.4101
133 I A 1.2960
134 G A 0.4189
135 G A -0.3666
136 S A -0.5754
137 H A -0.2544
138 V A 1.4790
139 Y A 1.0090
140 E A -0.6912
141 P A -0.3965
142 V A 0.0156
143 E A -2.0463
144 E A -2.5650
145 P A -2.0106
146 T A -1.4855
147 E A -1.6683
148 P A -0.4696
149 V A 1.0980
150 S A 0.3975
151 P A -0.4452
152 S A -0.9256
153 D A -0.9029
154 V A 0.9471
155 T A 0.7393
156 L A 1.1627
157 D A -0.5009
158 L A 0.6911
159 N A -0.6087
160 P A -0.3018
161 I A 0.3489
162 K A -2.5100
163 D A -3.3526
164 D A -3.4439
165 E A -2.5539
166 V A 0.0306
167 A A -0.3360
168 N A -1.2174
169 S A -0.8211
170 P A -1.1056
171 P A -1.5040
172 S A -1.8449
173 E A -2.7763
174 E A -2.8239
175 A A -1.2180
176 W A 0.2163
177 W A 0.6038
178 K A -1.0360
179 R A -1.4562
180 S A 0.3778
181 V A 1.3049
182 A A 0.7240
183 S A 0.7290
184 L A 2.0655
185 I A 2.3596
186 A A 0.5374
187 Q A -0.6739
188 A A -0.8064
189 K A -2.7421
190 E A -3.0123
191 T A -1.7120
192 N A -1.2767
193 T A 0.1202
194 V A 1.4398
195 W A 2.1568
196 S A 2.1384
197 I A 3.4282
198 C A 3.3414
199 I A 3.8513
200 A A 3.1058
201 A A 2.8184
202 A A 3.1291
203 V A 4.3877
204 M A 3.6457
205 G A 3.1062
206 I A 4.1242
207 V A 3.8930
208 I A 2.9159
209 L A 2.8118
210 G A 1.0344
211 Q A -0.7808
212 H A -0.9777
213 W A -0.9088
214 Q A -2.4390
215 Q A -3.0266
216 E A -3.4803
217 R A -3.1945
218 W A -1.6846
219 Q A -2.4026
220 I A -1.7863
221 L A -1.3677
222 Q A -2.2066
223 Q A -2.6428
224 K A -2.0517
225 W A -0.7131
226 E A -1.8994
227 S A -1.4630
228 S A -0.5012
229 I A 0.6295
230 G A -1.2886
231 N A -2.5137
232 E A -3.3975
233 K A -3.4016
234 A A -1.6172
235 G A -1.6116
236 R A -1.5918
237 L A 0.8993
238 M A 1.5393
239 G A 0.2441
240 P A 0.5316
241 I A 1.2802
242 S A -0.5167
243 R A -1.7032
244 L A -0.4118
245 K A -1.5043
246 Q A -1.5401
247 A A 0.1368
248 F A 1.9459
249 V A 1.9214
250 G A 0.1979
251 G A -1.5987
252 Q A -2.6943
253 R A -3.9313
254 R A -4.0691
255 D A -2.7986
256 S A -0.6877
257 F A 1.9399
258 I A 1.9189
259 R A -0.3098
260 A A -0.2470
261 S A -0.6064
262 A A -0.9257
263 Q A -2.4578
264 N A -3.2219
265 D A -3.6640
266 R A -3.0938
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 0.3175 7.1327 View CSV PDB
4.5 0.1824 7.1345 View CSV PDB
5.0 0.0135 7.1398 View CSV PDB
5.5 -0.1591 7.1534 View CSV PDB
6.0 -0.307 7.179 View CSV PDB
6.5 -0.412 7.2111 View CSV PDB
7.0 -0.474 7.2365 View CSV PDB
7.5 -0.5067 7.2498 View CSV PDB
8.0 -0.5232 7.255 View CSV PDB
8.5 -0.5265 7.2568 View CSV PDB
9.0 -0.5126 7.2574 View CSV PDB