Project name: uniprot_amelx1_s3

Status: done

Started: 2026-03-27 14:58:51
Chain sequence(s) A: MGTWILFACLLGAAFAMPLPPHPGHPGYINFSYEVLTPLKWYQSIRPPYPSYGYEPMGGWLHHQIIPVLSQQHPPTHTLQPHHHIPVVPAQQPVIPQQPMMPVPGQHSMTPIQHHQPNLPPPAQQPYQPQPVQPQPHQPMQPQPPVHPMQPLPPQPPLPPMFPMQPLPPMLPDLTLEAWPSTDKTKREEVD
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                                          (00:00:56)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bd0dcaa7b68a6e4/tmp/folded.pdb                (00:00:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:30)
Show buried residues
Minimal score value
-4.0799
Maximal score value
4.2594
Average score
0.1097
Total score value
20.9464
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 1.5651
2 G A 1.3881
3 T A 2.0583
4 W A 3.3142
5 I A 3.5787
6 L A 4.1077
7 F A 4.2594
8 A A 3.0732
9 C A 3.1546
10 L A 3.7085
11 L A 2.6715
12 G A 1.8808
13 A A 1.8201
14 A A 1.7833
15 F A 2.5949
16 A A 1.6779
17 M A 1.6617
18 P A 1.0977
19 L A 1.4604
20 P A 0.0979
21 P A -0.8806
22 H A -1.5433
23 P A -1.3379
24 G A -1.5326
25 H A -1.6746
26 P A -0.5942
27 G A 0.1171
28 Y A 1.7283
29 I A 2.5641
30 N A 1.1193
31 F A 2.5673
32 S A 1.2632
33 Y A 1.5128
34 E A -0.0521
35 V A 2.1805
36 L A 2.2046
37 T A 1.1758
38 P A 1.0917
39 L A 1.3422
40 K A -0.1371
41 W A 1.4472
42 Y A 0.9382
43 Q A -0.7124
44 S A -0.0899
45 I A 0.6332
46 R A -0.6519
47 P A -0.4450
48 P A -0.0296
49 Y A 0.8869
50 P A 0.5044
51 S A 0.5598
52 Y A 1.2505
53 G A 0.1882
54 Y A 0.6222
55 E A -1.1201
56 P A -0.5789
57 M A 0.7232
58 G A -0.0162
59 G A -0.0333
60 W A 1.1469
61 L A 1.2308
62 H A -0.4841
63 H A -0.5441
64 Q A 0.0531
65 I A 2.3082
66 I A 3.0952
67 P A 2.3813
68 V A 3.1060
69 L A 2.0849
70 S A 0.0046
71 Q A -1.6324
72 Q A -2.2704
73 H A -2.0849
74 P A -1.4067
75 P A -1.0576
76 T A -0.7249
77 H A -0.9048
78 T A -0.2042
79 L A 0.4671
80 Q A -1.1045
81 P A -1.3141
82 H A -1.7296
83 H A -1.6611
84 H A -0.6351
85 I A 1.7167
86 P A 1.6582
87 V A 2.8580
88 V A 2.5506
89 P A 0.5807
90 A A -0.2965
91 Q A -1.3866
92 Q A -1.1751
93 P A 0.2500
94 V A 1.8950
95 I A 2.0367
96 P A 0.2048
97 Q A -1.0464
98 Q A -1.2861
99 P A -0.4157
100 M A 1.1500
101 M A 1.6371
102 P A 1.2224
103 V A 1.6553
104 P A -0.0222
105 G A -1.0450
106 Q A -1.6490
107 H A -1.5547
108 S A -0.6541
109 M A 0.6837
110 T A 0.5184
111 P A 0.4702
112 I A 1.0300
113 Q A -1.2399
114 H A -1.8858
115 H A -2.3646
116 Q A -2.3262
117 P A -1.4866
118 N A -1.1673
119 L A 0.4510
120 P A -0.0489
121 P A -0.4765
122 P A -0.6684
123 A A -1.0866
124 Q A -1.7393
125 Q A -1.7887
126 P A -0.8502
127 Y A -0.1067
128 Q A -1.2665
129 P A -0.8579
130 Q A -1.2629
131 P A -0.5691
132 V A 0.4634
133 Q A -1.0808
134 P A -1.1861
135 Q A -1.9616
136 P A -1.9344
137 H A -1.9796
138 Q A -1.9422
139 P A -0.9796
140 M A -0.3422
141 Q A -1.3925
142 P A -1.2791
143 Q A -1.4108
144 P A -0.8663
145 P A -0.1565
146 V A 1.0054
147 H A -0.2570
148 P A -0.1515
149 M A 0.4784
150 Q A -0.6615
151 P A 0.0577
152 L A 0.9070
153 P A -0.1914
154 P A -0.7016
155 Q A -1.1377
156 P A -0.7046
157 P A -0.0693
158 L A 1.1564
159 P A 0.7928
160 P A 0.9845
161 M A 2.1135
162 F A 2.3286
163 P A 1.0760
164 M A 1.1419
165 Q A -0.2303
166 P A 0.0519
167 L A 1.2320
168 P A 0.6324
169 P A 0.8875
170 M A 1.5160
171 L A 1.6197
172 P A 0.3304
173 D A -0.3687
174 L A 0.9428
175 T A 0.3268
176 L A 0.9990
177 E A -0.4981
178 A A 0.0858
179 W A 0.7711
180 P A -0.3077
181 S A -0.8096
182 T A -1.4528
183 D A -3.0911
184 K A -3.6802
185 T A -3.2169
186 K A -4.0799
187 R A -4.0616
188 E A -4.0693
189 E A -3.1275
190 V A -0.9922
191 D A -1.6923
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 1.8239 8.4392 View CSV PDB
4.5 1.7921 8.4392 View CSV PDB
5.0 1.7566 8.4392 View CSV PDB
5.5 1.7324 8.4392 View CSV PDB
6.0 1.7347 8.4392 View CSV PDB
6.5 1.7624 8.4392 View CSV PDB
7.0 1.7958 8.4392 View CSV PDB
7.5 1.8206 8.4392 View CSV PDB
8.0 1.8378 8.4392 View CSV PDB
8.5 1.8531 8.4392 View CSV PDB
9.0 1.8697 8.4392 View CSV PDB