Project name: A0A4Q2KCW1

Status: done

Started: 2026-08-18 11:01:10
Chain sequence(s) A: MFFEFLYAVLGKLVFFTSAIGGKSSFPKPLSPEDEAKYLRLAREGDKNAKDTLVRHNMRLVAHIVKKYNGAAETDDLISVGSIGLIKAINTYEPGRGTQLATYTARCIENEMLMLIRSNKKHKNNVSLSDPVGVDKDGNELTLMDLLFEKEEGVFKTVESKLLKEKFMKVLEQVLTEREYTILCLRYGLKGGAPLPQREVAKFLKISRSYISRIEKRAVEKVREELKRCDFFMD
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                                          (00:07:53)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8e1baa89df8d5b/tmp/folded.pdb                 (00:07:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:10:42)
Show buried residues
Minimal score value
-4.5841
Maximal score value
3.7485
Average score
-1.0237
Total score value
-239.5398
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 2.4739
2 F A 3.6825
3 F A 3.4683
4 E A 1.7626
5 F A 3.4948
6 L A 3.0913
7 Y A 2.6912
8 A A 1.7715
9 V A 2.0243
10 L A 2.7716
11 G A 2.1645
12 K A 1.6222
13 L A 3.0728
14 V A 3.6176
15 F A 3.6527
16 F A 3.7485
17 T A 2.5970
18 S A 2.0672
19 A A 1.5995
20 I A 1.5811
21 G A -0.1204
22 G A -0.9559
23 K A -1.8068
24 S A -1.5010
25 S A -0.6766
26 F A -0.9945
27 P A -1.2967
28 K A -2.1384
29 P A -1.5179
30 L A -1.2829
31 S A -1.5010
32 P A -1.7732
33 E A -2.8263
34 D A -2.6881
35 E A -2.1559
36 A A -2.1884
37 K A -2.7186
38 Y A -2.2700
39 L A 0.0000
40 R A -3.2048
41 L A -2.3646
42 A A 0.0000
43 R A -2.9284
44 E A -2.9503
45 G A -2.5356
46 D A -2.9566
47 K A -3.5020
48 N A -2.9351
49 A A 0.0000
50 K A -2.7903
51 D A -3.2293
52 T A -2.1771
53 L A 0.0000
54 V A -1.4333
55 R A -2.4735
56 H A -1.8178
57 N A -1.1675
58 M A -0.9839
59 R A -1.5744
60 L A -0.5722
61 V A 0.0000
62 A A -1.2671
63 H A -1.8801
64 I A 0.0000
65 V A 0.0000
66 K A -3.2106
67 K A -3.1184
68 Y A -2.2342
69 N A -2.7950
70 G A -1.8499
71 A A -1.2391
72 A A -1.8778
73 E A -3.0936
74 T A -2.7211
75 D A -2.9274
76 D A -2.7804
77 L A 0.0000
78 I A -1.0366
79 S A -0.6540
80 V A 0.0000
81 G A 0.0000
82 S A 0.3862
83 I A 1.1534
84 G A 0.0000
85 L A 0.0000
86 I A 0.1823
87 K A -0.7078
88 A A 0.0000
89 I A 0.0000
90 N A -1.4634
91 T A -1.0877
92 Y A 0.0000
93 E A -2.8438
94 P A -2.2486
95 G A -2.1473
96 R A -2.9161
97 G A -1.9890
98 T A -1.6267
99 Q A -1.7680
100 L A 0.0000
101 A A -0.4917
102 T A -0.6681
103 Y A -0.7275
104 T A 0.0000
105 A A -1.1433
106 R A -2.2701
107 C A -1.3187
108 I A 0.0000
109 E A -1.8354
110 N A -1.7430
111 E A -0.9178
112 M A 0.0000
113 L A -0.2474
114 M A -0.2764
115 L A -0.6099
116 I A -1.3596
117 R A -2.5478
118 S A -2.2699
119 N A -3.1568
120 K A -4.3880
121 K A -4.4222
122 H A -4.1544
123 K A -4.1076
124 N A -3.1025
125 N A -2.1989
126 V A 0.3925
127 S A 0.4528
128 L A 1.1929
129 S A -0.0412
130 D A -0.2651
131 P A -0.3493
132 V A 1.0749
133 G A 0.1736
134 V A -0.3050
135 D A -2.0922
136 K A -3.0623
137 D A -3.3675
138 G A -2.5541
139 N A -2.8814
140 E A -2.4911
141 L A -0.6929
142 T A 0.0577
143 L A 1.2166
144 M A 1.4807
145 D A 0.1870
146 L A 2.0158
147 L A 1.9223
148 F A 0.9443
149 E A -2.1088
150 K A -3.2490
151 E A -3.2259
152 E A -3.0765
153 G A -1.6078
154 V A 1.0398
155 F A 0.9998
156 K A -1.3361
157 T A -0.0158
158 V A 1.0738
159 E A -1.2030
160 S A -1.3596
161 K A -1.7667
162 L A -0.6725
163 L A -0.6753
164 K A -2.1922
165 E A -2.5430
166 K A -1.9382
167 F A -1.1783
168 M A -1.9902
169 K A -3.0248
170 V A -1.9228
171 L A 0.0000
172 E A -3.0740
173 Q A -2.4872
174 V A -1.9638
175 L A 0.0000
176 T A -1.9926
177 E A -3.1012
178 R A -2.5632
179 E A -2.1189
180 Y A -1.6071
181 T A -1.3584
182 I A 0.0000
183 L A 0.0000
184 C A -0.1990
185 L A 0.2466
186 R A 0.2429
187 Y A 0.7410
188 G A -0.2070
189 L A -0.5473
190 K A -1.7973
191 G A -1.2894
192 G A -0.8472
193 A A -0.2537
194 P A 0.2097
195 L A -0.2292
196 P A -1.0899
197 Q A -1.9182
198 R A -3.2605
199 E A -2.6898
200 V A 0.0000
201 A A 0.0000
202 K A -2.4826
203 F A 0.2040
204 L A -0.5741
205 K A -1.7792
206 I A -0.9213
207 S A -1.4968
208 R A -3.0573
209 S A -1.2041
210 Y A -0.1778
211 I A 0.0000
212 S A -1.9556
213 R A -2.5787
214 I A 0.0000
215 E A 0.0000
216 K A -3.6665
217 R A -4.1154
218 A A 0.0000
219 V A -2.8213
220 E A -4.5841
221 K A -4.0949
222 V A 0.0000
223 R A -4.4382
224 E A -4.4220
225 E A -3.9642
226 L A -2.8497
227 K A -2.9132
228 R A -2.0036
229 C A -0.2860
230 D A -0.5044
231 F A 0.4244
232 F A 1.4406
233 M A 0.9533
234 D A -0.7793
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 -0.9777 8.1931 View CSV PDB
4.5 -1.0812 8.0794 View CSV PDB
5.0 -1.2107 7.9422 View CSV PDB
5.5 -1.336 7.8035 View CSV PDB
6.0 -1.4235 7.6852 View CSV PDB
6.5 -1.4497 7.6065 View CSV PDB
7.0 -1.4146 7.568 View CSV PDB
7.5 -1.3368 7.5532 View CSV PDB
8.0 -1.2363 7.5481 View CSV PDB
8.5 -1.1225 7.5463 View CSV PDB
9.0 -0.9973 7.5452 View CSV PDB