Project name: HOXC11

Status: done

Started: 2026-01-30 13:04:47
Chain sequence(s) A: MFNSVNLGNFCSPSRKERGADFGERGSCASNLYLPSCTYYMPEFSTVSSFLPQAPSRQISYPYSAQVPPVREVSYGLEPSGKWHHRNSYSSCYAAADELMHRECLPPSTVTEILMKNEGSYGGHHHPSAPHATPAGFYSSVNKNSVLPQAFDRFFDNAYCGGGDPPAEPPCSGKGEAKGEPEAPPASGLASRAEAGAEAEAEEENTNPSSSGSAHSVAKEPAKGAAPNAPRTRKKRCPYSKFQIRELEREFFFNVYINKEKRLQLSRMLNLTDRQVKIWFQNRRMKEKKLSRDRLQYFSGNPLL
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 partially or entirely disordered. Average 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                                          (00:05:30)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/fed2027bea06850/tmp/folded.pdb                (00:05:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:55)
Show buried residues
Minimal score value
-4.0959
Maximal score value
2.5038
Average score
-0.6732
Total score value
-204.641
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 1.7226
2 F A 1.9132
3 N A 0.3190
4 S A 0.4225
5 V A 1.2723
6 N A -0.1371
7 L A 1.1153
8 G A 0.1202
9 N A -0.1289
10 F A 1.7003
11 C A 1.0670
12 S A 0.0893
13 P A -0.7841
14 S A -1.8253
15 R A -3.2849
16 K A -3.9539
17 E A -4.0959
18 R A -3.3128
19 G A -2.2197
20 A A -1.1259
21 D A -1.2033
22 F A 0.4316
23 G A -1.3639
24 E A -2.8166
25 R A -3.1016
26 G A -1.7248
27 S A -0.6641
28 C A 0.4982
29 A A 0.1082
30 S A -0.1462
31 N A -0.0416
32 L A 1.9314
33 Y A 2.3239
34 L A 2.3991
35 P A 1.0950
36 S A 0.7235
37 C A 1.3537
38 T A 1.3177
39 Y A 2.3585
40 Y A 2.1996
41 M A 1.6491
42 P A 0.4956
43 E A -0.5576
44 F A 1.2892
45 S A 0.6345
46 T A 0.8656
47 V A 2.0025
48 S A 1.1991
49 S A 1.3459
50 F A 2.5038
51 L A 1.9916
52 P A 0.3636
53 Q A -0.7392
54 A A -0.8075
55 P A -1.3363
56 S A -1.4855
57 R A -2.0909
58 Q A -1.1593
59 I A 1.0151
60 S A 0.8829
61 Y A 1.7931
62 P A 1.1224
63 Y A 1.2975
64 S A 0.4495
65 A A 0.1639
66 Q A -0.2917
67 V A 1.2538
68 P A 0.4057
69 P A 0.0242
70 V A 0.7109
71 R A -1.5196
72 E A -1.3246
73 V A 0.8247
74 S A 0.6413
75 Y A 1.4712
76 G A 0.5993
77 L A 0.6784
78 E A -1.2818
79 P A -1.2270
80 S A -1.2453
81 G A -1.5334
82 K A -1.8130
83 W A -0.7159
84 H A -2.0935
85 H A -2.6221
86 R A -2.9858
87 N A -2.3825
88 S A -0.8311
89 Y A 0.5395
90 S A 0.4396
91 S A 0.5731
92 C A 1.2524
93 Y A 1.6597
94 A A 0.6642
95 A A -0.1259
96 A A -1.1686
97 D A -2.3054
98 E A -1.6250
99 L A 0.4637
100 M A 0.4674
101 H A -1.4395
102 R A -2.8480
103 E A -2.2323
104 C A 0.0612
105 L A 1.3373
106 P A 0.5873
107 P A -0.1590
108 S A -0.0683
109 T A 0.6120
110 V A 1.2692
111 T A 0.2774
112 E A -0.1790
113 I A 2.1851
114 L A 2.4550
115 M A 1.0969
116 K A -1.9971
117 N A -2.9639
118 E A -3.0491
119 G A -1.4640
120 S A -0.2668
121 Y A 0.7949
122 G A -0.2891
123 G A -1.1861
124 H A -2.0131
125 H A -2.0946
126 H A -1.8519
127 P A -1.0922
128 S A -0.5781
129 A A -0.4335
130 P A -0.7333
131 H A -1.0867
132 A A -0.5608
133 T A -0.3419
134 P A -0.1125
135 A A 0.2527
136 G A 0.7586
137 F A 2.2462
138 Y A 2.2230
139 S A 1.0832
140 S A 0.4383
141 V A 0.5759
142 N A -1.7448
143 K A -2.3858
144 N A -1.6351
145 S A -0.5064
146 V A 1.5464
147 L A 1.5607
148 P A 0.1847
149 Q A -1.1481
150 A A -0.5435
151 F A -0.0321
152 D A -0.9345
153 R A -1.6646
154 F A 0.9434
155 F A 0.8438
156 D A -1.2829
157 N A -1.0506
158 A A 0.3196
159 Y A 1.1037
160 C A 0.3206
161 G A -0.5932
162 G A -0.8961
163 G A -1.6236
164 D A -2.3486
165 P A -1.5932
166 P A -1.1763
167 A A -1.2562
168 E A -2.0617
169 P A -1.1337
170 P A -0.5036
171 C A 0.3474
172 S A -0.5479
173 G A -1.3039
174 K A -2.5899
175 G A -2.3036
176 E A -2.7472
177 A A -1.9377
178 K A -2.6511
179 G A -2.1984
180 E A -2.8676
181 P A -2.0684
182 E A -2.3117
183 A A -1.0475
184 P A -0.7129
185 P A -0.4306
186 A A -0.3421
187 S A -0.1704
188 G A 0.1599
189 L A 1.2655
190 A A 0.3248
191 S A -0.7799
192 R A -2.2839
193 A A -1.7406
194 E A -2.2451
195 A A -1.1171
196 G A -1.2092
197 A A -1.0451
198 E A -2.2443
199 A A -1.7164
200 E A -2.5332
201 A A -2.0936
202 E A -3.4290
203 E A -3.9379
204 E A -3.7952
205 N A -2.8718
206 T A -1.7933
207 N A -1.7914
208 P A -1.0733
209 S A -0.8735
210 S A -0.7693
211 S A -0.6672
212 G A -0.7462
213 S A -0.7211
214 A A -0.7078
215 H A -0.6949
216 S A 0.0236
217 V A 1.1063
218 A A -0.4377
219 K A -2.2529
220 E A -2.7393
221 P A -1.8718
222 A A -1.3673
223 K A -1.9401
224 G A -1.3014
225 A A -0.7590
226 A A -0.5165
227 P A -0.8927
228 N A -1.6830
229 A A -1.2500
230 P A -1.7717
231 R A -2.9284
232 T A -2.6219
233 R A -3.9812
234 K A -4.0516
235 K A -3.7440
236 R A -3.0432
237 C A -0.8918
238 P A -0.5567
239 Y A -0.0704
240 S A -0.3568
241 K A -1.2605
242 F A 0.1898
243 Q A -0.2873
244 I A -0.5257
245 R A -2.0710
246 E A -1.1944
247 L A 0.0000
248 E A -0.7783
249 R A -1.3305
250 E A -0.1596
251 F A 0.0000
252 F A 2.1721
253 F A 2.2588
254 N A 0.9360
255 V A 1.2645
256 Y A 1.0752
257 I A -0.7110
258 N A -2.4486
259 K A -3.1839
260 E A -3.3646
261 K A -2.8613
262 R A -2.7633
263 L A -2.1982
264 Q A -2.3606
265 L A 0.0000
266 S A -2.2331
267 R A -2.3727
268 M A -0.9713
269 L A 0.0000
270 N A -1.8163
271 L A 0.0000
272 T A -1.5306
273 D A -2.1115
274 R A -2.1359
275 Q A -1.4203
276 V A 0.0000
277 K A -1.7024
278 I A -0.0488
279 W A -0.3798
280 F A 0.0000
281 Q A -0.7679
282 N A -1.6499
283 R A -1.7751
284 R A -1.4875
285 M A -1.7123
286 K A -2.7631
287 E A -2.8250
288 K A -3.6106
289 K A -3.1189
290 L A -1.9585
291 S A -2.3701
292 R A -3.1744
293 D A -2.1259
294 R A -1.5663
295 L A 0.1692
296 Q A -0.7778
297 Y A 0.7157
298 F A 1.8247
299 S A 0.3595
300 G A 0.0544
301 N A -0.0614
302 P A 0.3429
303 L A 1.8624
304 L A 2.0744
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 -0.2376 5.3601 View CSV PDB
4.5 -0.3015 5.3368 View CSV PDB
5.0 -0.3818 5.3058 View CSV PDB
5.5 -0.4574 5.2723 View CSV PDB
6.0 -0.5061 5.2414 View CSV PDB
6.5 -0.5161 5.2184 View CSV PDB
7.0 -0.4928 5.2054 View CSV PDB
7.5 -0.4502 5.1998 View CSV PDB
8.0 -0.399 5.1978 View CSV PDB
8.5 -0.3434 5.197 View CSV PDB
9.0 -0.2843 5.1961 View CSV PDB