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

Status: done

Started: 2026-04-07 22:39:38
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,FY30A
Energy difference between WT (input) and mutated protein (by FoldX) 0.628369 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                                                       (00:01:46)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:54)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/62d07cdb9762686/tmp/folded.pdb                (00:01:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:36)
Show buried residues
Minimal score value
-4.4459
Maximal score value
1.6382
Average score
-0.8981
Total score value
-164.3561
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 -0.0610
21 S A 0.0000
22 Q A -1.0359
23 R A -1.1581
24 T A -0.7462
25 S A 0.0000
26 H A -1.1126
27 H A -0.6652
28 L A 0.0992
29 A A 0.3044
30 Y A 0.1029 mutated: FY30A
31 K A -1.6730
32 Q A -1.9943
33 S A -1.6736
34 E A -1.8120
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 -1.3584
120 R A -2.3641
121 F A 0.0000
122 S A -1.4134
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 -0.7587
131 L A -0.8188
132 I A -0.9984
133 T A -1.0704
134 E A -1.9798
135 Y A -1.2702
136 E A -1.7834
137 T A -0.7327
138 I A -0.5425
139 Y A -0.3605
140 I A -0.0411
141 E A -0.9184
142 E A -0.5945
143 R A -0.7653
144 F A -0.1119
145 W A 0.0598
146 F A 0.1865
147 A A 0.2741
148 S A 0.0752
149 P A -0.2705
150 N A 0.0412
151 L A 0.5574
152 R A 0.0000
153 L A 0.4680
154 R A -0.1327
155 A A -0.0427
156 S A 0.0659
157 I A 0.5389
158 L A 0.1882
159 K A 0.1136
160 R A 0.0158
161 F A 1.1389
162 G A 0.3441
163 G A 0.5025
164 Y A 1.3082 mutated: FY164A
165 S A 0.8163
166 M A 0.2308
167 A A 0.4833
168 S A 0.1640
169 F A 0.6803
170 C A 0.0000
171 S A 0.1582
172 E A 0.0000
173 I A 0.6782
174 R A -0.0419
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 -1.0312
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 -0.5841 3.2651 View CSV PDB
4.5 -0.674 3.2295 View CSV PDB
5.0 -0.7898 3.1783 View CSV PDB
5.5 -0.9137 3.1216 View CSV PDB
6.0 -1.0267 3.0714 View CSV PDB
6.5 -1.1147 3.0398 View CSV PDB
7.0 -1.1726 3.0332 View CSV PDB
7.5 -1.2063 3.0462 View CSV PDB
8.0 -1.2245 3.0689 View CSV PDB
8.5 -1.2307 3.0953 View CSV PDB
9.0 -1.2242 3.1225 View CSV PDB