Project name: 5de28b7461d30e

Status: done

Started: 2025-07-21 15:25:37
Chain sequence(s) A: MNCLRKIGFVLGRSAKLFSTSTQNPQKIAILGASGGIGQPLALLMKQSLFVSEIALYDIANAAGVAADLSHIETRAKVTGHTGPDNLKAALDGAKVVIIPAGVPRKPGMTRDDLFSMNASVVADLSRACGKYCSDAMICIITNPVNSTVPIAAEILKKEGVYNPRRLFGVTTLDITRSNTFIAEAKGLDVSKVSCPVIGGHSGNTIVPVLSQCTPSVNFAQKAREELVARIQNAGTEVVNAKAGAGSATLSMAYAGARFANSLLHAMKGHADIVECAFVECDVAETEFFASPVLLGPNGVEKVFGAGKLNEYEIELVKKAMPELKKSIQKGKEFAAAY
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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:52)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5de28b7461d30e/tmp/folded.pdb                 (00:03:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:17)
Show buried residues

Minimal score value
-3.5007
Maximal score value
3.2575
Average score
-0.7124
Total score value
-240.7889

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 0.6064
2 N A 0.0082
3 C A 0.4470
4 L A 0.5165
5 R A -1.2839
6 K A -1.0214
7 I A 1.3698
8 G A 1.4451
9 F A 3.2575
10 V A 3.2097
11 L A 2.1368
12 G A 0.1036
13 R A -1.7385
14 S A -1.2764
15 A A -0.7547
16 K A -0.6765
17 L A 1.5830
18 F A 2.0464
19 S A 0.8632
20 T A 0.2668
21 S A -0.6410
22 T A -1.2291
23 Q A -2.1011
24 N A -2.3316
25 P A -1.5760
26 Q A -1.2802
27 K A -1.4409
28 I A 0.0000
29 A A 0.0000
30 I A 0.0000
31 L A 0.0000
32 G A -0.0690
33 A A 0.0000
34 S A -0.5978
35 G A -0.6370
36 G A -0.4820
37 I A 0.2529
38 G A 0.0000
39 Q A -0.4565
40 P A 0.5217
41 L A 0.0000
42 A A 0.0000
43 L A 0.4885
44 L A 0.2736
45 M A 0.0000
46 K A 0.0000
47 Q A -0.9147
48 S A 0.0000
49 L A 0.8629
50 F A -0.2564
51 V A 0.0000
52 S A -1.3528
53 E A -1.6364
54 I A 0.0000
55 A A 0.0000
56 L A 0.0000
57 Y A 0.0000
58 D A 0.2505
59 I A 1.2547
60 A A 0.1610
61 N A -1.0898
62 A A 0.0000
63 A A -0.8944
64 G A -1.2650
65 V A -1.0817
66 A A 0.0000
67 A A -1.1504
68 D A -1.9605
69 L A 0.0000
70 S A -1.7990
71 H A -1.9624
72 I A -1.6642
73 E A -2.3468
74 T A -1.9442
75 R A -2.1794
76 A A 0.0000
77 K A -2.4028
78 V A 0.0000
79 T A -0.6449
80 G A -0.6114
81 H A -0.8098
82 T A -0.4571
83 G A -0.2634
84 P A -1.0604
85 D A -2.2522
86 N A -1.7822
87 L A -1.2562
88 K A -2.1486
89 A A -1.4238
90 A A 0.0000
91 L A 0.0000
92 D A -1.9400
93 G A -1.5447
94 A A 0.0000
95 K A -1.7241
96 V A 0.0000
97 V A 0.0000
98 I A 0.0000
99 I A 0.0000
100 P A 0.0000
101 A A -0.0463
102 G A -0.4904
103 V A -0.5684
104 P A -1.5061
105 R A -2.6836
106 K A -2.2790
107 P A -1.4574
108 G A -1.3773
109 M A -1.8968
110 T A -2.2840
111 R A -3.2134
112 D A -3.0491
113 D A -2.4080
114 L A -2.0490
115 F A 0.0000
116 S A -0.7971
117 M A 0.0533
118 N A 0.0000
119 A A 0.0000
120 S A 0.2408
121 V A 0.2188
122 V A 0.0000
123 A A 0.0000
124 D A -0.9873
125 L A 0.0000
126 S A 0.0000
127 R A -2.4579
128 A A 0.0000
129 C A 0.0000
130 G A 0.0000
131 K A -2.4835
132 Y A -1.5410
133 C A 0.0000
134 S A -1.8187
135 D A -2.3317
136 A A 0.0000
137 M A 0.0000
138 I A 0.0000
139 C A 0.0000
140 I A 0.0000
141 I A 0.0000
142 T A 0.0000
143 N A -1.2405
144 P A -0.9018
145 V A 0.0000
146 N A 0.0000
147 S A 0.0000
148 T A 0.0000
149 V A 0.0000
150 P A 0.0000
151 I A 0.0000
152 A A 0.0000
153 A A 0.0000
154 E A -2.0058
155 I A 0.0000
156 L A 0.0000
157 K A -3.0258
158 K A -2.9620
159 E A -2.8349
160 G A -1.9604
161 V A -1.3855
162 Y A -1.4342
163 N A -1.4491
164 P A -1.0632
165 R A -1.8741
166 R A -1.3483
167 L A 0.0000
168 F A 0.0000
169 G A 0.0000
170 V A 0.0000
171 T A 0.0000
172 T A 0.0000
173 L A 0.0000
174 D A 0.0000
175 I A 0.0000
176 T A 0.0910
177 R A -0.3803
178 S A 0.0000
179 N A 0.0000
180 T A -0.3242
181 F A -0.6412
182 I A 0.0000
183 A A 0.0000
184 E A -2.0698
185 A A -1.1768
186 K A -1.6343
187 G A -1.4100
188 L A -1.2016
189 D A -1.9817
190 V A -0.5804
191 S A -0.9465
192 K A -1.9094
193 V A 0.0000
194 S A -0.5996
195 C A 0.0000
196 P A -0.2159
197 V A 0.0000
198 I A 0.0000
199 G A 0.0000
200 G A 0.0000
201 H A -0.4378
202 S A -0.8735
203 G A -1.1454
204 N A -1.3626
205 T A 0.0000
206 I A 0.0000
207 V A 0.0000
208 P A 0.0000
209 V A 0.0000
210 L A 0.0000
211 S A -0.9369
212 Q A -0.9864
213 C A 0.0000
214 T A -0.7103
215 P A -0.7584
216 S A -0.6306
217 V A -0.7116
218 N A -1.4177
219 F A -1.2013
220 A A -1.3662
221 Q A -2.6231
222 K A -3.0723
223 A A -2.2481
224 R A -2.4619
225 E A -2.8953
226 E A -3.3077
227 L A 0.0000
228 V A 0.0000
229 A A -1.9088
230 R A -2.6864
231 I A 0.0000
232 Q A 0.0000
233 N A -1.9597
234 A A 0.0000
235 G A -1.2991
236 T A -1.6504
237 E A -2.4968
238 V A -0.9639
239 V A -1.0429
240 N A -1.7886
241 A A -1.0764
242 K A -1.0867
243 A A -0.8138
244 G A -1.0932
245 A A -0.8454
246 G A -1.0293
247 S A -0.7537
248 A A 0.1332
249 T A 0.7321
250 L A 1.7037
251 S A 1.1016
252 M A 0.0000
253 A A 0.0000
254 Y A 1.6249
255 A A 0.0000
256 G A 0.0000
257 A A 0.0000
258 R A -0.4942
259 F A 0.0000
260 A A 0.0000
261 N A -0.3497
262 S A -0.2546
263 L A 0.0000
264 L A 0.0000
265 H A -0.9229
266 A A 0.0000
267 M A -1.5878
268 K A -2.6216
269 G A -1.8263
270 H A -1.5144
271 A A -1.1325
272 D A -1.4108
273 I A -0.1821
274 V A 0.6240
275 E A 0.0000
276 C A 0.0000
277 A A 0.0000
278 F A 0.0000
279 V A 0.0000
280 E A -1.4228
281 C A -1.4321
282 D A -2.0141
283 V A -0.3551
284 A A -1.2496
285 E A -2.3032
286 T A 0.0000
287 E A -2.0364
288 F A 0.0000
289 F A 0.0000
290 A A 0.0000
291 S A 0.0000
292 P A 0.5332
293 V A 0.0000
294 L A -0.3566
295 L A 0.0000
296 G A 0.0000
297 P A -1.5780
298 N A -2.1156
299 G A 0.0000
300 V A 0.0000
301 E A -2.4244
302 K A -1.5659
303 V A -0.2531
304 F A 1.0450
305 G A 0.0000
306 A A -0.0852
307 G A -0.9870
308 K A -1.9894
309 L A 0.0000
310 N A -1.6474
311 E A -1.9852
312 Y A -1.5065
313 E A 0.0000
314 I A -1.3271
315 E A -2.7074
316 L A -1.7255
317 V A -1.5648
318 K A -2.9569
319 K A -3.2042
320 A A 0.0000
321 M A 0.0000
322 P A -2.4985
323 E A -3.5007
324 L A 0.0000
325 K A -3.2485
326 K A -3.4857
327 S A -2.5117
328 I A 0.0000
329 Q A -3.0754
330 K A -2.5923
331 G A 0.0000
332 K A -2.0163
333 E A -2.3392
334 F A -0.8922
335 A A 0.0000
336 A A -0.7056
337 A A 0.0411
338 Y A 0.4379
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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 -0.5648 5.76 View CSV PDB
4.5 -0.6174 5.7605 View CSV PDB
5.0 -0.6834 5.7621 View CSV PDB
5.5 -0.7493 5.7667 View CSV PDB
6.0 -0.7992 5.7792 View CSV PDB
6.5 -0.8208 5.8064 View CSV PDB
7.0 -0.8125 5.8505 View CSV PDB
7.5 -0.7822 5.9057 View CSV PDB
8.0 -0.7386 5.9658 View CSV PDB
8.5 -0.6859 6.0277 View CSV PDB
9.0 -0.625 6.0899 View CSV PDB