Project name: uniprot_amelx3

Status: done

Started: 2026-03-27 15:58:29
Chain sequence(s) A: MGTWILFACLLGAAFAMPLPPHPGHPGYINFSYENSHSQAINVDRTALVLTPLKWYQSIRPPYPSYGYEPMGGWLHHQIIPVLSQQHPPTHTLQPHHHIPVVPAQQPVIPQQPMMPVPGQHSMTPIQHHQPNLPPPAQQPYQPQPVQPQPHQPMQPQPPVHPMQPLPPQPPLPPMFPMQPLPPMLPDLTLEAWPSTDKTKREEVD
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                                          (00:01:08)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4e708ccbdebe699/tmp/folded.pdb                (00:01:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:40)
Show buried residues
Minimal score value
-4.221
Maximal score value
4.5094
Average score
0.0823
Total score value
16.8804
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 1.5013
2 G A 1.3066
3 T A 1.9199
4 W A 3.2724
5 I A 3.7152
6 L A 4.1633
7 F A 4.5094
8 A A 3.4427
9 C A 3.4897
10 L A 4.1930
11 L A 3.7375
12 G A 2.4394
13 A A 2.1806
14 A A 2.1720
15 F A 2.9030
16 A A 1.8884
17 M A 1.7773
18 P A 1.1533
19 L A 1.5500
20 P A 0.1979
21 P A -0.5322
22 H A -1.4559
23 P A -1.0733
24 G A -1.4148
25 H A -1.4723
26 P A -0.7505
27 G A -0.4120
28 Y A 0.5765
29 I A 2.2904
30 N A 1.3204
31 F A 1.8492
32 S A 0.4595
33 Y A 0.4786
34 E A -1.7223
35 N A -2.0500
36 S A -1.8018
37 H A -2.1125
38 S A -1.5660
39 Q A -1.3386
40 A A 0.1908
41 I A 1.3433
42 N A -0.2789
43 V A 0.6866
44 D A -1.6193
45 R A -1.5524
46 T A -0.0524
47 A A 0.9044
48 L A 2.1599
49 V A 2.5783
50 L A 2.1143
51 T A 1.6262
52 P A 1.5309
53 L A 1.8267
54 K A 0.1167
55 W A 1.3057
56 Y A 1.4112
57 Q A -0.5470
58 S A 0.1023
59 I A 1.0209
60 R A -0.8554
61 P A -0.6338
62 P A -0.2547
63 Y A 0.8434
64 P A 0.5600
65 S A 0.7226
66 Y A 1.2555
67 G A 0.1696
68 Y A 0.6207
69 E A -1.0090
70 P A -0.5259
71 M A 0.2562
72 G A -0.0703
73 G A 0.3115
74 W A 1.3140
75 L A 1.1125
76 H A -0.5837
77 H A -0.7214
78 Q A -0.2319
79 I A 2.1652
80 I A 3.0841
81 P A 2.3850
82 V A 3.0139
83 L A 2.0218
84 S A -0.0509
85 Q A -1.5365
86 Q A -2.2283
87 H A -2.1098
88 P A -1.4220
89 P A -1.0555
90 T A -0.6993
91 H A -0.8954
92 T A -0.1922
93 L A 0.4812
94 Q A -1.0695
95 P A -1.3013
96 H A -1.7521
97 H A -1.6761
98 H A -0.6412
99 I A 1.7577
100 P A 1.6884
101 V A 2.8731
102 V A 2.5335
103 P A 0.5698
104 A A -0.3220
105 Q A -1.3428
106 Q A -1.1967
107 P A 0.2536
108 V A 1.8787
109 I A 2.0446
110 P A 0.2110
111 Q A -1.0170
112 Q A -1.2773
113 P A -0.4144
114 M A 1.1277
115 M A 1.6472
116 P A 1.2326
117 V A 1.6417
118 P A 0.0496
119 G A -1.0545
120 Q A -1.6042
121 H A -1.5543
122 S A -0.6425
123 M A 0.6703
124 T A 0.5329
125 P A 0.4867
126 I A 1.0364
127 Q A -1.1878
128 H A -1.8672
129 H A -2.3458
130 Q A -2.3107
131 P A -1.4430
132 N A -1.1663
133 L A 0.4837
134 P A -0.0164
135 P A -0.4365
136 P A -0.6592
137 A A -1.0699
138 Q A -1.7322
139 Q A -1.7600
140 P A -0.8312
141 Y A -0.0986
142 Q A -1.2523
143 P A -0.8949
144 Q A -1.2799
145 P A -0.5432
146 V A 0.4696
147 Q A -1.0459
148 P A -1.1740
149 Q A -1.9546
150 P A -1.8993
151 H A -1.9722
152 Q A -1.9449
153 P A -0.9679
154 M A -0.3244
155 Q A -1.3856
156 P A -1.2798
157 Q A -1.4178
158 P A -0.8716
159 P A -0.1548
160 V A 1.0105
161 H A -0.2607
162 P A -0.1502
163 M A 0.4661
164 Q A -0.6673
165 P A 0.0537
166 L A 0.9150
167 P A -0.1842
168 P A -0.7026
169 Q A -1.1545
170 P A -0.7119
171 P A -0.0699
172 L A 1.1614
173 P A 0.7930
174 P A 0.9814
175 M A 2.1072
176 F A 2.3256
177 P A 1.0718
178 M A 1.1420
179 Q A -0.2246
180 P A 0.0492
181 L A 1.2314
182 P A 0.6347
183 P A 0.8891
184 M A 1.5162
185 L A 1.6129
186 P A 0.3356
187 D A -0.3422
188 L A 0.9701
189 T A 0.2986
190 L A 0.9973
191 E A -0.4976
192 A A 0.0714
193 W A 0.7654
194 P A -0.2670
195 S A -0.6937
196 T A -1.2365
197 D A -2.8677
198 K A -3.4684
199 T A -2.9806
200 K A -4.0480
201 R A -4.2210
202 E A -4.1095
203 E A -3.0396
204 V A -0.9015
205 D A -1.6497
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 1.6276 8.7778 View CSV PDB
4.5 1.5921 8.7778 View CSV PDB
5.0 1.5533 8.7778 View CSV PDB
5.5 1.5253 8.7778 View CSV PDB
6.0 1.5229 8.7778 View CSV PDB
6.5 1.5461 8.7778 View CSV PDB
7.0 1.5758 8.7778 View CSV PDB
7.5 1.5971 8.7778 View CSV PDB
8.0 1.6111 8.7778 View CSV PDB
8.5 1.6241 8.7778 View CSV PDB
9.0 1.6392 8.7778 View CSV PDB