Project name: 23fdb572a049952 [mutate: FY30A, FY164A] [mutate: FY161A]

Status: done

Started: 2026-04-07 23:04:42
Chain sequence(s) A: MSSIGMDIRDFFAQSAGRWFSQRTSHHLAYKQSESGKSQLTIELLSVDDPAVIALCQQCDTDPARAVCGARVSWDSTMECDNEKHEGSTVLVPIMDQGSRMEGKLLHELGYAEKSPLAGRFSMGRDGALTLITEYETIYIEERFWFASPNLRLRASILKRFGGYSMASFCSEIRLGVTQPANS
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 FY161A
Energy difference between WT (input) and mutated protein (by FoldX) 0.146572 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                                                       (00:01:30)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:34)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bacf82e84b7410e/tmp/folded.pdb                (00:01:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:23)
Show buried residues
Minimal score value
-4.2873
Maximal score value
1.6524
Average score
-0.9373
Total score value
-171.5202
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 -0.0774
21 S A 0.0000
22 Q A -1.1164
23 R A -1.3840
24 T A -0.9829
25 S A 0.0000
26 H A -1.2811
27 H A -0.8557
28 L A 0.0259
29 A A 0.2716
30 Y A 0.0710
31 K A -1.7037
32 Q A -2.1405
33 S A -1.9524
34 E A -2.3672
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 -2.1506
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 -0.9106
119 G A -1.3677
120 R A -2.3706
121 F A 0.0000
122 S A -1.3893
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 -0.7517
131 L A -0.8071
132 I A -0.9886
133 T A -1.0849
134 E A -1.9960
135 Y A -1.2918
136 E A -1.8920
137 T A -1.0174
138 I A -0.8058
139 Y A -0.5557
140 I A -0.1329
141 E A -0.9424
142 E A -0.6060
143 R A -0.7695
144 F A -0.1229
145 W A 0.0567
146 F A 0.1961
147 A A 0.2829
148 S A 0.0834
149 P A -0.2673
150 N A 0.0453
151 L A 0.5651
152 R A 0.0000
153 L A 0.4572
154 R A -0.1698
155 A A -0.0557
156 S A 0.0000
157 I A 0.4623
158 L A 0.0000
159 K A -0.2440
160 R A -0.5515
161 Y A 0.4050 mutated: FY161A
162 G A -0.0576
163 G A 0.2072
164 Y A 1.0933
165 S A 0.5906
166 M A 0.1160
167 A A 0.4363
168 S A 0.0000
169 F A 0.6460
170 C A 0.0000
171 S A 0.1248
172 E A 0.0000
173 I A 0.6759
174 R A -0.0484
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 -1.0312
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 -0.6511 2.2839 View CSV PDB
4.5 -0.7406 2.2334 View CSV PDB
5.0 -0.8564 2.2334 View CSV PDB
5.5 -0.9812 2.2334 View CSV PDB
6.0 -1.0963 2.2334 View CSV PDB
6.5 -1.1867 2.2334 View CSV PDB
7.0 -1.2458 2.2334 View CSV PDB
7.5 -1.2795 2.2334 View CSV PDB
8.0 -1.2972 2.2334 View CSV PDB
8.5 -1.3029 2.2334 View CSV PDB
9.0 -1.2959 2.2334 View CSV PDB