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

Status: done

Started: 2026-04-12 23:20:36
Chain sequence(s) A: MSSIGMDIRDFFAQSAGRWFSQRTSHHLAFKQSESGKSQLTIELLSVDDPAVIALCQQCDTDPARAVCGARVSWDSTMECDNEKHEGSTVLVPIMDQGSRMEGKLLHELGYAEKSPLAGRFSMGRDGALTLITEYETIYIEERFWFASPNLRLRASILKRFGGFSMASFCSEIRLGVTQPANS
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 FY164A,FD161A,AK147A
Energy difference between WT (input) and mutated protein (by FoldX) 0.4776 kcal/mol
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 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                                                       (00:01:09)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2c14f92e1593e7b/tmp/folded.pdb                (00:01:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:05)
Show buried residues
Minimal score value
-4.4459
Maximal score value
1.6382
Average score
-1.0001
Total score value
-183.0097
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 0.7660
3 S A 0.8842
4 I A 1.6382
5 G A -0.4724
6 M A -1.2921
7 D A -1.7951
8 I A 0.0000
9 R A -2.6055
10 D A -2.7737
11 F A 0.0000
12 F A 0.0000
13 A A -1.3046
14 Q A -1.0688
15 S A 0.0000
16 A A -1.0222
17 G A -1.3301
18 R A -1.8338
19 W A 0.0000
20 F A -0.0748
21 S A 0.0000
22 Q A -1.0390
23 R A -1.1581
24 T A -0.7461
25 S A 0.0000
26 H A -1.0163
27 H A -0.4612
28 L A 0.3052
29 A A 0.6134
30 F A 0.7298
31 K A -1.3680
32 Q A -1.7776
33 S A -1.5834
34 E A -1.8118
35 S A -1.3494
36 G A 0.0000
37 K A -1.6901
38 S A -1.7282
39 Q A -1.6606
40 L A -1.1741
41 T A -1.3315
42 I A 0.0000
43 E A -1.2992
44 L A -0.3054
45 L A -0.3065
46 S A -0.5486
47 V A -0.6209
48 D A -1.7441
49 D A -1.0957
50 P A -0.6122
51 A A -0.5464
52 V A 0.0000
53 I A -0.6358
54 A A -0.8333
55 L A 0.0000
56 C A 0.0000
57 Q A -2.6384
58 Q A -2.4097
59 C A -2.1696
60 D A -2.9667
61 T A -2.5020
62 D A -2.8397
63 P A -1.8848
64 A A -1.3787
65 R A -2.2674
66 A A 0.0000
67 V A -0.3702
68 C A 0.0000
69 G A 0.0000
70 A A 0.0000
71 R A -0.9430
72 V A -0.5013
73 S A -1.1537
74 W A -1.4501
75 D A -2.7568
76 S A 0.0000
77 T A -2.9916
78 M A -2.5886
79 E A -2.6973
80 C A -1.6440
81 D A -3.5635
82 N A -3.7438
83 E A -4.4459
84 K A -4.3493
85 H A -3.7397
86 E A -3.4696
87 G A -1.5740
88 S A -1.0137
89 T A 0.0000
90 V A -0.5701
91 L A -0.1782
92 V A 0.0000
93 P A 0.0000
94 I A 0.0000
95 M A -2.2314
96 D A -2.9773
97 Q A -2.5475
98 G A -1.8777
99 S A -2.1510
100 R A -2.5653
101 M A -2.0065
102 E A -2.5605
103 G A 0.0000
104 K A -2.1687
105 L A 0.0000
106 L A 0.0000
107 H A -0.9610
108 E A -1.9409
109 L A -0.9724
110 G A -0.6477
111 Y A 0.3634
112 A A -0.4727
113 E A -2.0060
114 K A -2.3400
115 S A -1.8042
116 P A -1.4139
117 L A -0.9683
118 A A -0.9072
119 G A -1.3572
120 R A -2.3629
121 F A 0.0000
122 S A -1.4120
123 M A 0.0000
124 G A -1.7767
125 R A -2.6176
126 D A -2.7204
127 G A -1.7071
128 A A 0.0000
129 L A 0.0000
130 T A -0.7509
131 L A -0.8119
132 I A -0.9924
133 T A -1.0601
134 E A -1.9708
135 Y A -1.2881
136 E A -2.3119
137 T A -2.1068
138 I A -1.4779
139 Y A -0.9686
140 I A -0.0474
141 E A -0.8989
142 E A -0.5785
143 R A -0.7552
144 F A -0.2989
145 W A -0.3923
146 F A -0.7106
147 K A -1.5234 mutated: AK147A
148 S A -0.8025
149 P A -0.6711
150 N A -0.3099
151 L A -0.1145
152 R A 0.0000
153 L A 0.0332
154 R A -0.1435
155 A A -0.0443
156 S A 0.0793
157 I A 0.5576
158 L A 0.1764
159 K A -0.8888
160 R A -2.0117
161 D A -2.6978 mutated: FD161A
162 G A -1.5513
163 G A -0.7114
164 Y A 0.7169 mutated: FY164A
165 S A 0.3664
166 M A 0.2899
167 A A 0.4951
168 S A 0.1699
169 F A 0.6755
170 C A 0.0000
171 S A -0.0642
172 E A 0.0000
173 I A 0.6280
174 R A -0.0742
175 L A 0.0061
176 G A -0.3272
177 V A 0.1806
178 T A -0.3044
179 Q A -1.3085
180 P A -1.1299
181 A A -1.0295
182 N A -1.6170
183 S A -0.8563
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.6776 2.2773 View CSV PDB
4.5 -0.7697 2.1341 View CSV PDB
5.0 -0.8895 2.1325 View CSV PDB
5.5 -1.0182 2.1874 View CSV PDB
6.0 -1.1353 2.3019 View CSV PDB
6.5 -1.2256 2.4845 View CSV PDB
7.0 -1.284 2.7106 View CSV PDB
7.5 -1.3167 2.9521 View CSV PDB
8.0 -1.3332 3.1972 View CSV PDB
8.5 -1.3372 3.4425 View CSV PDB
9.0 -1.3274 3.6861 View CSV PDB