Project name: HY_190

Status: done

Started: 2026-05-02 17:20:20
Chain sequence(s) A: MPLPPHPGHPGYINFSYENSHSQAINVDTRALVLTPLKWYQSMIRPPYSSYGYEPMGGWLHHQIIPVVSQQHPLTHTLQSHHHIPVVPAQQPRVRQQALMPVPGQQSMTPTQHHQPNLPLPAQQPFQPQPVQPQPHQPMQPQPPVQQPMQPLLPQPPLPPMFPLRPLPPLPDLHLEAWPATDKTKQEEVD
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.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ee5f88c9095933c/tmp/folded.pdb                (00:01:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:53)
Show buried residues
Minimal score value
-3.8827
Maximal score value
3.1355
Average score
-0.2554
Total score value
-48.5307
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 1.2948
2 P A 0.9143
3 L A 1.3717
4 P A 0.2499
5 P A -0.5588
6 H A -1.4487
7 P A -1.0613
8 G A -1.1705
9 H A -1.3803
10 P A -0.7296
11 G A -0.4438
12 Y A 0.4476
13 I A 2.0063
14 N A 1.0443
15 F A 1.7376
16 S A 0.4196
17 Y A 0.5239
18 E A -1.0897
19 N A -1.6090
20 S A -1.3308
21 H A -1.7986
22 S A -1.0353
23 Q A -1.0591
24 A A 0.0138
25 I A 0.2384
26 N A -0.8329
27 V A 0.0710
28 D A -1.7482
29 T A -1.5621
30 R A -1.7465
31 A A -0.4005
32 L A 0.9517
33 V A 1.1568
34 L A 0.0000
35 T A -0.1872
36 P A 0.2217
37 L A 1.1565
38 K A -0.1511
39 W A 1.2659
40 Y A 1.8196
41 Q A 0.3017
42 S A 0.4942
43 M A 1.5721
44 I A 1.8460
45 R A -0.1097
46 P A 0.0764
47 P A 0.2239
48 Y A 0.9292
49 S A 0.5627
50 S A 0.4541
51 Y A 1.2020
52 G A 0.2217
53 Y A 0.5310
54 E A -1.0794
55 P A -0.5285
56 M A 0.4065
57 G A 0.0295
58 G A 0.3954
59 W A 1.3718
60 L A 0.9980
61 H A -0.6152
62 H A -0.6231
63 Q A -0.2502
64 I A 2.1648
65 I A 3.1217
66 P A 2.4764
67 V A 3.1355
68 V A 2.2474
69 S A 0.0936
70 Q A -1.4183
71 Q A -2.0155
72 H A -1.6542
73 P A -0.5131
74 L A 0.7630
75 T A 0.0117
76 H A -0.3679
77 T A 0.1011
78 L A 0.5193
79 Q A -0.8894
80 S A -1.3366
81 H A -1.7393
82 H A -1.6253
83 H A -0.6110
84 I A 1.7035
85 P A 1.5926
86 V A 2.8916
87 V A 2.5641
88 P A 0.5818
89 A A -0.2029
90 Q A -1.8966
91 Q A -2.2715
92 P A -1.8350
93 R A -2.4363
94 V A -1.5941
95 R A -2.6227
96 Q A -2.4118
97 Q A -1.6058
98 A A -0.0533
99 L A 1.8100
100 M A 1.9878
101 P A 1.3573
102 V A 1.6903
103 P A 0.0011
104 G A -1.1293
105 Q A -1.7196
106 Q A -1.7633
107 S A -0.7037
108 M A 0.3379
109 T A -0.0715
110 P A -0.5363
111 T A -1.0423
112 Q A -2.2497
113 H A -2.4783
114 H A -2.6665
115 Q A -2.3578
116 P A -1.4677
117 N A -0.9226
118 L A 0.9473
119 P A 0.7941
120 L A 1.3404
121 P A 0.1619
122 A A -0.6489
123 Q A -1.3529
124 Q A -1.5847
125 P A -0.5907
126 F A 0.4771
127 Q A -0.9967
128 P A -0.7078
129 Q A -1.1761
130 P A -0.6056
131 V A 0.4452
132 Q A -1.0708
133 P A -1.2005
134 Q A -1.9806
135 P A -1.9491
136 H A -1.9985
137 Q A -1.9409
138 P A -1.0115
139 M A -0.3734
140 Q A -1.4220
141 P A -1.2804
142 Q A -1.4184
143 P A -0.9020
144 P A -0.4011
145 V A 0.4101
146 Q A -0.9548
147 Q A -1.2871
148 P A -0.8482
149 M A -0.0129
150 Q A -0.3918
151 P A 0.5699
152 L A 1.7576
153 L A 1.5525
154 P A 0.1770
155 Q A -0.5948
156 P A -0.4333
157 P A -0.0759
158 L A 1.1496
159 P A 0.8375
160 P A 1.0060
161 M A 2.2568
162 F A 2.3607
163 P A 1.1320
164 L A 1.4156
165 R A -0.5848
166 P A -0.1233
167 L A 1.2367
168 P A 0.4167
169 P A 0.3882
170 L A 1.2747
171 P A -0.1592
172 D A -0.8361
173 L A 0.5483
174 H A -0.6563
175 L A 0.5493
176 E A -0.7881
177 A A -0.0198
178 W A 0.8144
179 P A -0.2072
180 A A -0.5573
181 T A -1.3288
182 D A -2.9954
183 K A -3.2644
184 T A -2.8633
185 K A -3.8827
186 Q A -3.4479
187 E A -3.5800
188 E A -2.8524
189 V A -0.5727
190 D A -1.5340
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 0.9731 6.3529 View CSV PDB
4.5 0.9386 6.3529 View CSV PDB
5.0 0.9008 6.3529 View CSV PDB
5.5 0.8756 6.3529 View CSV PDB
6.0 0.8768 6.3529 View CSV PDB
6.5 0.8995 6.3529 View CSV PDB
7.0 0.9244 6.3529 View CSV PDB
7.5 0.9403 6.3529 View CSV PDB
8.0 0.9493 6.3529 View CSV PDB
8.5 0.9575 6.3529 View CSV PDB
9.0 0.9686 6.3529 View CSV PDB