Project name: uniprot_amelx2

Status: done

Started: 2026-03-27 15:56:18
Chain sequence(s) A: MGTWILFACLLGAAFAMPVLTPLKWYQSIRPPYPSYGYEPMGGWLHHQIIPVLSQQHPPTHTLQPHHHIPVVPAQQPVIPQQPMMPVPGQHSMTPIQHHQPNLPPPAQQPYQPQPVQPQPHQPMQPQPPVHPMQPLPPQPPLPPMFPMQPLPPMLPDLTLEAWPSTDKTKREEVD
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                                          (00:01:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a0031bad5fb829/tmp/folded.pdb                 (00:01:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:19)
Show buried residues
Minimal score value
-4.2113
Maximal score value
4.366
Average score
0.1336
Total score value
23.3877
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 1.5621
2 G A 1.4094
3 T A 2.0212
4 W A 3.3729
5 I A 3.7948
6 L A 4.2257
7 F A 4.3660
8 A A 3.2148
9 C A 3.2826
10 L A 3.8276
11 L A 2.9630
12 G A 2.0314
13 A A 1.8985
14 A A 1.9185
15 F A 2.8326
16 A A 2.2121
17 M A 2.4042
18 P A 1.9891
19 V A 3.2475
20 L A 2.7420
21 T A 1.6907
22 P A 1.4291
23 L A 1.7759
24 K A -0.0049
25 W A 1.2612
26 Y A 1.1514
27 Q A -0.6818
28 S A -0.0233
29 I A 0.7114
30 R A -0.9839
31 P A -0.6545
32 P A -0.2625
33 Y A 0.8105
34 P A 0.4879
35 S A 0.6858
36 Y A 1.2136
37 G A 0.1055
38 Y A 0.6241
39 E A -1.1169
40 P A -0.5151
41 M A 0.5133
42 G A -0.0843
43 G A 0.1576
44 W A 1.4293
45 L A 1.0821
46 H A -0.5985
47 H A -0.8002
48 Q A -0.2492
49 I A 2.1971
50 I A 3.1071
51 P A 2.3887
52 V A 3.0221
53 L A 2.0174
54 S A -0.0300
55 Q A -1.4993
56 Q A -2.2124
57 H A -2.1037
58 P A -1.3822
59 P A -1.0376
60 T A -0.8851
61 H A -0.8018
62 T A -0.1054
63 L A 0.6541
64 Q A -0.9605
65 P A -1.4174
66 H A -1.9068
67 H A -1.6526
68 H A -0.6309
69 I A 1.7204
70 P A 1.6506
71 V A 2.8468
72 V A 2.5671
73 P A 0.5896
74 A A -0.2495
75 Q A -1.4238
76 Q A -1.1863
77 P A 0.2460
78 V A 1.9205
79 I A 2.0392
80 P A 0.2050
81 Q A -1.0447
82 Q A -1.2945
83 P A -0.4023
84 M A 1.1361
85 M A 1.6380
86 P A 1.2121
87 V A 1.6567
88 P A -0.0092
89 G A -1.0323
90 Q A -1.6763
91 H A -1.5459
92 S A -0.6351
93 M A 0.6674
94 T A 0.4951
95 P A 0.4690
96 I A 1.0311
97 Q A -1.2069
98 H A -1.8646
99 H A -2.3371
100 Q A -2.2937
101 P A -1.4193
102 N A -1.1224
103 L A 0.4799
104 P A -0.0028
105 P A -0.4442
106 P A -0.6608
107 A A -1.0775
108 Q A -1.7352
109 Q A -1.7764
110 P A -0.8327
111 Y A -0.0814
112 Q A -1.2844
113 P A -0.9287
114 Q A -1.2867
115 P A -0.5552
116 V A 0.4868
117 Q A -1.0488
118 P A -1.1850
119 Q A -1.9527
120 P A -1.8961
121 H A -1.9707
122 Q A -1.9292
123 P A -0.9528
124 M A -0.3304
125 Q A -1.3827
126 P A -1.2792
127 Q A -1.4167
128 P A -0.8630
129 P A -0.1406
130 V A 1.0139
131 H A -0.2549
132 P A -0.1559
133 M A 0.4782
134 Q A -0.6632
135 P A 0.0512
136 L A 0.9069
137 P A -0.1986
138 P A -0.7065
139 Q A -1.1420
140 P A -0.7035
141 P A -0.0524
142 L A 1.1630
143 P A 0.8002
144 P A 0.9794
145 M A 2.1151
146 F A 2.3285
147 P A 1.0773
148 M A 1.1674
149 Q A -0.2196
150 P A 0.0539
151 L A 1.2377
152 P A 0.6339
153 P A 0.8936
154 M A 1.5128
155 L A 1.6195
156 P A 0.3267
157 D A -0.3664
158 L A 0.9547
159 T A 0.3250
160 L A 0.9965
161 E A -0.5004
162 A A 0.0819
163 W A 0.7790
164 P A -0.3077
165 S A -0.8067
166 T A -1.4552
167 D A -3.0806
168 K A -3.4372
169 T A -3.0164
170 K A -4.2113
171 R A -4.1071
172 E A -3.9174
173 E A -3.0639
174 V A -0.7138
175 D A -1.5586
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 1.8134 8.5179 View CSV PDB
4.5 1.7851 8.5179 View CSV PDB
5.0 1.754 8.5179 View CSV PDB
5.5 1.7347 8.5179 View CSV PDB
6.0 1.7408 8.5179 View CSV PDB
6.5 1.7695 8.5179 View CSV PDB
7.0 1.8017 8.5179 View CSV PDB
7.5 1.825 8.5179 View CSV PDB
8.0 1.841 8.5179 View CSV PDB
8.5 1.8551 8.5179 View CSV PDB
9.0 1.8704 8.5179 View CSV PDB