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

Status: done

Started: 2026-04-12 22:54:36
Chain sequence(s) A: MSSIGMDIRDFFAQSAGRWFSQRTSHHLAFKQSESGKSQLTIELLSVDDPAVIALCQQCDTDPARAVCGARVSWDSTMECDNEKHEGSTVLVPIMDQGSRMEGKLLHELGYAEKSPLAGRFSMGRDGALTLITEYETIYIEERFWFASPNLRLRASILKRDGGYSMASFCSEIRLGVTQPANS
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 AK147A
Energy difference between WT (input) and mutated protein (by FoldX) -0.273855 kcal/mol
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:11)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:11)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:11)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:11)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:11)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:11)
[INFO]       FoldX:    Building mutant model                                                       (00:01:07)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:10)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c72ccc09eca7549/tmp/folded.pdb                (00:01:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:12)
Show buried residues
Minimal score value
-4.2873
Maximal score value
1.6524
Average score
-1.0245
Total score value
-187.4887
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 0.7717
3 S A 0.8929
4 I A 1.6524
5 G A -0.4551
6 M A -1.3079
7 D A -1.8016
8 I A 0.0000
9 R A -2.6373
10 D A -2.8316
11 F A 0.0000
12 F A 0.0000
13 A A -1.3333
14 Q A -1.1015
15 S A 0.0000
16 A A -1.0345
17 G A -1.3346
18 R A -1.8442
19 W A 0.0000
20 F A -0.0913
21 S A 0.0000
22 Q A -1.1196
23 R A -1.3840
24 T A -0.9827
25 S A 0.0000
26 H A -1.1853
27 H A -0.6395
28 L A 0.2421
29 A A 0.5775
30 F A 0.6997
31 K A -1.3972
32 Q A -1.9230
33 S A -1.8620
34 E A -2.3668
35 S A -1.6747
36 G A -1.6129
37 K A -1.7454
38 S A -1.7278
39 Q A -1.6892
40 L A -1.1890
41 T A -1.3390
42 I A 0.0000
43 E A -1.3006
44 L A -0.3113
45 L A -0.3103
46 S A -0.5524
47 V A -0.6255
48 D A -1.7488
49 D A -1.1053
50 P A -0.6166
51 A A -0.5493
52 V A 0.0000
53 I A -0.6384
54 A A -0.8347
55 L A 0.0000
56 C A 0.0000
57 Q A -2.6386
58 Q A -2.4098
59 C A -2.1697
60 D A -2.9667
61 T A -2.5037
62 D A -2.8425
63 P A -1.8892
64 A A -1.3832
65 R A -2.2762
66 A A 0.0000
67 V A -0.3725
68 C A 0.0000
69 G A 0.0000
70 A A 0.0000
71 R A -0.9438
72 V A -0.5027
73 S A -1.1573
74 W A -1.4063
75 D A -2.6681
76 S A 0.0000
77 T A -2.8796
78 M A -2.5487
79 E A -2.7219
80 C A -1.6159
81 D A -3.3120
82 N A -3.6004
83 E A -4.2873
84 K A -4.1603
85 H A -3.4131
86 E A -3.3234
87 G A -1.5032
88 S A -1.0131
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 -2.2135
96 D A -2.9580
97 Q A -2.5361
98 G A -1.8685
99 S A -2.1304
100 R A -2.5520
101 M A -1.9840
102 E A -2.4863
103 G A 0.0000
104 K A -2.1499
105 L A 0.0000
106 L A 0.0000
107 H A -0.9602
108 E A -1.9419
109 L A -0.9744
110 G A -0.6487
111 Y A 0.3629
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 -0.9716
118 A A -0.9099
119 G A -1.3666
120 R A -2.3693
121 F A 0.0000
122 S A -1.3866
123 M A 0.0000
124 G A -1.7729
125 R A -2.6176
126 D A -2.7189
127 G A -1.7135
128 A A 0.0000
129 L A 0.0000
130 T A -0.7443
131 L A -0.8014
132 I A -0.9867
133 T A -1.0631
134 E A -1.9753
135 Y A -1.3108
136 E A -2.3373
137 T A -2.1747
138 I A -1.5635
139 Y A -1.0448
140 I A -0.1036
141 E A -0.9099
142 E A -0.5783
143 R A -0.7593
144 F A -0.3078
145 W A -0.3945
146 F A -0.7011
147 K A -1.5146 mutated: AK147A
148 S A -0.7943
149 P A -0.6680
150 N A -0.3058
151 L A -0.1068
152 R A 0.0000
153 L A 0.0230
154 R A -0.1794
155 A A -0.0603
156 S A 0.0000
157 I A 0.5265
158 L A 0.0645
159 K A -1.0474
160 R A -2.2609
161 D A -2.8162
162 G A -1.6412
163 G A -0.8131
164 Y A 0.5899
165 S A 0.2445
166 M A 0.2064
167 A A 0.4695
168 S A 0.0000
169 F A 0.6406
170 C A 0.0000
171 S A -0.0976
172 E A 0.0000
173 I A 0.6256
174 R A -0.0808
175 L A -0.0054
176 G A -0.3314
177 V A 0.1751
178 T A -0.3075
179 Q A -1.3101
180 P A -1.1303
181 A A -1.0295
182 N A -1.6170
183 S A -0.8563
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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 -0.6965 2.283 View CSV PDB
4.5 -0.7881 2.1395 View CSV PDB
5.0 -0.9081 2.0475 View CSV PDB
5.5 -1.038 2.1011 View CSV PDB
6.0 -1.1571 2.2161 View CSV PDB
6.5 -1.2494 2.4052 View CSV PDB
7.0 -1.3086 2.6436 View CSV PDB
7.5 -1.341 2.8966 View CSV PDB
8.0 -1.3567 3.1481 View CSV PDB
8.5 -1.36 3.396 View CSV PDB
9.0 -1.3498 3.6402 View CSV PDB