Project name: 1ecb762d50338a9

Status: done

Started: 2025-08-07 10:37:44
Chain sequence(s) A: MSRLFLPVLAIVLVSIGASHTASLEWPSNLVALSSVKSSQLLPIASEDSVELADGSSGSVSSSAAQPEDQSQEEAEEQQVSSASSGSADPISGRLVSAGIPVSVPLPLILAARNGLRTVLTIQEPAVAKVGEVVQHVPTAVSHQTQTVVHDHRRLVTPIVAPAVRTTQVIRQQPPLLWSVASDPRVVLIRN
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                                          (00:01:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1ecb762d50338a9/tmp/folded.pdb                (00:01:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:10)
Show buried residues
Minimal score value
-3.6155
Maximal score value
4.7888
Average score
0.0789
Total score value
15.0733
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 0.9297
2 S A 0.5009
3 R A -0.1248
4 L A 2.3733
5 F A 3.3852
6 L A 3.3207
7 P A 2.7603
8 V A 4.1907
9 L A 4.6141
10 A A 3.8370
11 I A 4.7888
12 V A 4.4428
13 L A 4.5548
14 V A 4.0703
15 S A 2.9619
16 I A 3.1244
17 G A 1.3424
18 A A 0.6152
19 S A -0.1613
20 H A -0.9638
21 T A -0.4555
22 A A -0.2232
23 S A 0.0250
24 L A 0.9083
25 E A -0.6288
26 W A 0.5999
27 P A -0.0395
28 S A 0.0342
29 N A 0.0783
30 L A 1.9709
31 V A 2.2832
32 A A 1.9090
33 L A 2.1998
34 S A 0.9262
35 S A 0.4796
36 V A 0.9703
37 K A -1.0657
38 S A -0.8280
39 S A -0.5509
40 Q A -0.1518
41 L A 1.7824
42 L A 2.3358
43 P A 1.7213
44 I A 2.1830
45 A A 0.3442
46 S A -1.0060
47 E A -2.3185
48 D A -2.4980
49 S A -1.0602
50 V A 0.4181
51 E A -0.7096
52 L A 0.7594
53 A A -0.5430
54 D A -1.9108
55 G A -1.5347
56 S A -1.0522
57 S A -0.5031
58 G A -0.3461
59 S A 0.2607
60 V A 1.3530
61 S A 0.4035
62 S A -0.0229
63 S A -0.2597
64 A A -0.4324
65 A A -0.8392
66 Q A -2.0155
67 P A -2.2241
68 E A -3.4116
69 D A -3.6155
70 Q A -3.0529
71 S A -2.4973
72 Q A -3.0853
73 E A -3.4431
74 E A -3.6107
75 A A -2.8092
76 E A -3.5644
77 E A -3.5516
78 Q A -2.8127
79 Q A -1.6087
80 V A 0.5980
81 S A 0.4047
82 S A -0.0696
83 A A -0.0628
84 S A -0.4521
85 S A -0.6094
86 G A -0.7278
87 S A -0.8425
88 A A -1.1463
89 D A -1.5462
90 P A -0.3735
91 I A 1.0585
92 S A -0.1074
93 G A -0.3398
94 R A -0.7603
95 L A 1.3770
96 V A 1.9399
97 S A 1.0477
98 A A 0.9449
99 G A 0.9177
100 I A 2.1498
101 P A 1.6355
102 V A 2.5472
103 S A 1.8862
104 V A 2.4438
105 P A 1.6352
106 L A 2.3143
107 P A 2.0229
108 L A 2.7072
109 I A 2.7787
110 L A 2.6711
111 A A 1.0149
112 A A -0.6721
113 R A -2.1965
114 N A -2.2938
115 G A -1.8966
116 L A -1.0236
117 R A -2.0826
118 T A -0.5224
119 V A 0.9899
120 L A 1.3402
121 T A 0.5952
122 I A 0.1332
123 Q A -1.4836
124 E A -1.4478
125 P A -0.5109
126 A A 0.3355
127 V A 1.9058
128 A A 1.1553
129 K A 0.1747
130 V A 1.5305
131 G A 0.4943
132 E A 0.0381
133 V A 1.6804
134 V A 0.9838
135 Q A -1.0930
136 H A -2.4458
137 V A -1.5585
138 P A -1.5603
139 T A -1.4170
140 A A -0.4588
141 V A 0.3628
142 S A -0.2713
143 H A -1.4471
144 Q A -1.9045
145 T A -1.4025
146 Q A -1.5115
147 T A -0.5653
148 V A 0.3024
149 V A 0.4596
150 H A -1.1007
151 D A -2.8430
152 H A -3.3104
153 R A -3.6016
154 R A -2.7745
155 L A -0.1062
156 V A 0.8895
157 T A 0.9028
158 P A 0.7488
159 I A 1.5962
160 V A 2.1414
161 A A 1.5212
162 P A 0.9482
163 A A 0.8039
164 V A 0.5053
165 R A -1.4265
166 T A -1.2159
167 T A -0.6135
168 Q A -0.2106
169 V A 0.8199
170 I A -0.0636
171 R A -2.0791
172 Q A -2.6172
173 Q A -2.4529
174 P A -2.1651
175 P A -1.8396
176 L A -0.9734
177 L A 0.2458
178 W A 1.9908
179 S A 0.0000
180 V A 2.2346
181 A A 0.9074
182 S A -0.0274
183 D A -0.8302
184 P A -0.8104
185 R A -1.2085
186 V A 1.0954
187 V A 2.6392
188 L A 2.4323
189 I A 2.3587
190 R A -0.1129
191 N A -1.3249
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 0.4054 6.3659 View CSV PDB
4.5 0.345 6.3659 View CSV PDB
5.0 0.266 6.3659 View CSV PDB
5.5 0.1844 6.3659 View CSV PDB
6.0 0.1161 6.3659 View CSV PDB
6.5 0.068 6.3659 View CSV PDB
7.0 0.0368 6.3659 View CSV PDB
7.5 0.0148 6.3659 View CSV PDB
8.0 -0.0031 6.3659 View CSV PDB
8.5 -0.0177 6.3659 View CSV PDB
9.0 -0.0272 6.3659 View CSV PDB