Project name: 23fdb572a049952 [mutate: FD161A, FY164A] [mutate: AK147A] [mutate: FY169A]

Status: done

Started: 2026-04-12 23:10:04
Chain sequence(s) A: MSSIGMDIRDFFAQSAGRWFSQRTSHHLAFKQSESGKSQLTIELLSVDDPAVIALCQQCDTDPARAVCGARVSWDSTMECDNEKHEGSTVLVPIMDQGSRMEGKLLHELGYAEKSPLAGRFSMGRDGALTLITEYETIYIEERFWFKSPNLRLRASILKRDGGYSMASFCSEIRLGVTQPANS
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
Mutated residues FY169A
Energy difference between WT (input) and mutated protein (by FoldX) 0.452359 kcal/mol
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 globular. Max score is recommended for pH analysis.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:00:50)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:54)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/368db41bd0ad17e/tmp/folded.pdb                (00:00:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:37)
Show buried residues
Minimal score value
-4.293
Maximal score value
1.6577
Average score
-1.027
Total score value
-187.9342
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 1.2099
2 S A 0.7739
3 S A 0.8965
4 I A 1.6577
5 G A -0.4450
6 M A -1.3068
7 D A -1.8036
8 I A 0.0000
9 R A -2.6394
10 D A -2.8332
11 F A 0.0000
12 F A 0.0000
13 A A -1.3373
14 Q A -1.1101
15 S A 0.0000
16 A A -1.0369
17 G A -1.3360
18 R A -1.8461
19 W A 0.0000
20 F A -0.0871
21 S A 0.0000
22 Q A -1.1971
23 R A -1.4862
24 T A -1.1104
25 S A 0.0000
26 H A -1.2433
27 H A -0.6400
28 L A 0.2332
29 A A 0.5713
30 F A 0.6998
31 K A -1.3973
32 Q A -1.9194
33 S A -1.8547
34 E A -2.3386
35 S A -1.6945
36 G A 0.0000
37 K A -1.7314
38 S A -1.7240
39 Q A -1.6971
40 L A -1.1925
41 T A -1.3400
42 I A 0.0000
43 E A -1.3006
44 L A -0.3131
45 L A -0.3128
46 S A -0.5560
47 V A -0.6303
48 D A -1.7543
49 D A -1.1155
50 P A -0.6223
51 A A -0.5534
52 V A 0.0000
53 I A -0.6441
54 A A -0.8377
55 L A 0.0000
56 C A 0.0000
57 Q A -2.6394
58 Q A -2.4103
59 C A -2.1697
60 D A -2.9667
61 T A -2.5057
62 D A -2.8456
63 P A -1.8941
64 A A -1.3879
65 R A -2.2849
66 A A 0.0000
67 V A -0.3747
68 C A 0.0000
69 G A 0.0000
70 A A 0.0000
71 R A -0.9438
72 V A -0.5025
73 S A -1.1576
74 W A -1.4080
75 D A -2.6729
76 S A 0.0000
77 T A -2.8777
78 M A -2.5385
79 E A -2.7135
80 C A -1.6131
81 D A -3.3223
82 N A -3.6063
83 E A -4.2930
84 K A -4.1658
85 H A -3.4213
86 E A -3.3272
87 G A -1.5049
88 S A -1.0130
89 T A 0.0000
90 V A -0.5707
91 L A -0.1787
92 V A 0.0000
93 P A 0.0000
94 I A 0.0000
95 M A -2.2174
96 D A -2.9612
97 Q A -2.5391
98 G A -1.8708
99 S A -2.1361
100 R A -2.5586
101 M A -1.9959
102 E A -2.5012
103 G A 0.0000
104 K A -2.1409
105 L A 0.0000
106 L A 0.0000
107 H A -0.9595
108 E A -1.9419
109 L A -0.9744
110 G A -0.6488
111 Y A 0.3628
112 A A -0.4731
113 E A -2.0065
114 K A -2.3404
115 S A -1.8047
116 P A -1.4148
117 L A -0.9694
118 A A -0.9047
119 G A -1.3570
120 R A -2.3547
121 F A 0.0000
122 S A -1.3916
123 M A 0.0000
124 G A -1.7809
125 R A -2.6172
126 D A -2.7224
127 G A -1.7185
128 A A 0.0000
129 L A 0.0000
130 T A -0.7463
131 L A -0.7971
132 I A -0.9800
133 T A -1.0555
134 E A -1.9697
135 Y A -1.3059
136 E A -2.3324
137 T A -2.1664
138 I A -1.5484
139 Y A -1.0410
140 I A -0.1032
141 E A -0.9089
142 E A -0.6264
143 R A -0.8426
144 F A -0.3730
145 W A -0.4707
146 F A -0.7461
147 K A -1.5435
148 S A -0.8040
149 P A -0.6540
150 N A -0.2689
151 L A -0.0730
152 R A 0.0000
153 L A 0.0000
154 R A -0.4063
155 A A -0.2804
156 S A 0.0000
157 I A 0.4575
158 L A 0.0606
159 K A -1.0575
160 R A -2.2541
161 D A -2.8144
162 G A -1.6450
163 G A -0.8289
164 Y A 0.5522
165 S A 0.2298
166 M A 0.1965
167 A A 0.3624
168 S A 0.0000
169 Y A 0.1539 mutated: FY169A
170 C A 0.0000
171 S A -0.2467
172 E A 0.0000
173 I A 0.6290
174 R A -0.0602
175 L A -0.0091
176 G A -0.3345
177 V A 0.1702
178 T A -0.3101
179 Q A -1.3116
180 P A -1.1311
181 A A -1.0316
182 N A -1.6170
183 S A -0.8563
Download PDB file
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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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.7373 2.2771 View CSV PDB
4.5 -0.8298 2.1323 View CSV PDB
5.0 -0.9504 2.0497 View CSV PDB
5.5 -1.0802 2.103 View CSV PDB
6.0 -1.1985 2.2168 View CSV PDB
6.5 -1.2899 2.4039 View CSV PDB
7.0 -1.3484 2.6398 View CSV PDB
7.5 -1.3806 2.8905 View CSV PDB
8.0 -1.3966 3.1406 View CSV PDB
8.5 -1.4003 3.3878 View CSV PDB
9.0 -1.3906 3.632 View CSV PDB