Project name: fgf [mutate: LR98A]

Status: done

Started: 2026-05-09 10:20:04
Chain sequence(s) A: HPIPDSSPLLQFGGQVRQRYLYTDDAQQTEAHLEIREDGTVGGAADQSPESLLQLKALKPGVIQILGVKTSRFLCQRPDGALYGSLHFDPEACSFRELLLEDGYNVYQSEAHGLPLHLPGNKSPHRDPAPRGPARFLPLPGLPPALPEPPGILAPQPPDVGSSDPLSMVGPSQGRSPSYAS
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 LR98A
Energy difference between WT (input) and mutated protein (by FoldX) 0.136415 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 partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:01:32)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:48)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a90e7057658dfa4/tmp/folded.pdb                (00:01:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:37)
Show buried residues
Minimal score value
-3.513
Maximal score value
2.1876
Average score
-0.7385
Total score value
-133.6676
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 H A -0.6206
2 P A -0.0867
3 I A 0.9907
4 P A -0.4309
5 D A -1.5763
6 S A -0.5017
7 S A -0.1925
8 P A 0.6106
9 L A 2.0798
10 L A 1.7606
11 Q A 0.5253
12 F A 1.2201
13 G A -0.2284
14 G A -1.0131
15 Q A -0.9753
16 V A -0.4851
17 R A -1.0535
18 Q A -0.4467
19 R A -0.3717
20 Y A 0.0000
21 L A 0.0000
22 Y A -0.4941
23 T A 0.0000
24 D A -1.8068
25 D A -2.0217
26 A A -1.4408
27 Q A -2.2379
28 Q A -2.5354
29 T A -2.1504
30 E A -2.7987
31 A A -1.7119
32 H A 0.0000
33 L A 0.0000
34 E A -1.0786
35 I A 0.0000
36 R A -2.7016
37 E A -3.3369
38 D A -2.9511
39 G A -1.5042
40 T A -1.1520
41 V A 0.0000
42 G A 0.0000
43 G A -1.1357
44 A A -1.2033
45 A A -1.5708
46 D A -2.4411
47 Q A -1.7708
48 S A -1.3416
49 P A -1.0322
50 E A -1.5816
51 S A 0.0000
52 L A 0.0000
53 L A 0.0000
54 Q A -0.4444
55 L A 0.0000
56 K A -0.9842
57 A A -0.8129
58 L A -0.8859
59 K A -1.4907
60 P A -0.4345
61 G A -0.7696
62 V A 0.0000
63 I A 0.0000
64 Q A 0.0000
65 I A 0.0000
66 L A 0.2717
67 G A 0.0000
68 V A -0.2373
69 K A -1.9634
70 T A -1.6259
71 S A -0.5976
72 R A -0.4384
73 F A 0.4460
74 L A 0.0000
75 C A 0.0000
76 Q A 0.0000
77 R A -2.3794
78 P A -2.0801
79 D A -2.4120
80 G A -1.6985
81 A A -0.9851
82 L A -0.4103
83 Y A -0.2909
84 G A 0.0000
85 S A -0.0142
86 L A 0.7930
87 H A -0.3306
88 F A -0.4110
89 D A -1.6874
90 P A -1.7814
91 E A -2.7452
92 A A -1.8467
93 C A 0.0000
94 S A 0.0000
95 F A 0.0000
96 R A -1.8537
97 E A -1.3353
98 R A -1.7529 mutated: LR98A
99 L A -0.3769
100 L A -1.0629
101 E A -2.4964
102 D A -2.5343
103 G A -1.5604
104 Y A -0.7025
105 N A 0.0000
106 V A -0.5180
107 Y A 0.0000
108 Q A -1.5358
109 S A 0.0000
110 E A -2.1526
111 A A -1.5415
112 H A -1.5626
113 G A -0.9810
114 L A -0.8644
115 P A -0.6220
116 L A 0.0000
117 H A -0.9024
118 L A 0.0000
119 P A -1.3528
120 G A -2.0734
121 N A -2.5770
122 K A -3.1271
123 S A -2.4316
124 P A -2.1029
125 H A -2.8700
126 R A -3.5130
127 D A -3.3702
128 P A -2.2514
129 A A -2.4613
130 P A -2.0698
131 R A -2.3162
132 G A -1.6944
133 P A -1.2590
134 A A -0.9097
135 R A -0.9346
136 F A 0.0000
137 L A 0.3367
138 P A 0.0030
139 L A 0.2421
140 P A -0.0534
141 G A 0.0209
142 L A 1.1769
143 P A 0.4223
144 P A 0.5037
145 A A 0.4811
146 L A 0.7764
147 P A -0.5309
148 E A -1.5536
149 P A -0.8026
150 P A -0.4059
151 G A 0.4322
152 I A 2.1876
153 L A 2.1037
154 A A 0.8281
155 P A -0.1410
156 Q A -1.5065
157 P A -1.0565
158 P A -0.8970
159 D A -1.3865
160 V A 0.6068
161 G A -0.4097
162 S A -0.4785
163 S A -0.3953
164 D A 0.2105
165 P A 0.1421
166 L A 1.6419
167 S A 1.0240
168 M A 2.0301
169 V A 2.0341
170 G A 0.2941
171 P A -0.4480
172 S A -1.1303
173 Q A -2.1781
174 G A -2.1380
175 R A -2.6168
176 S A -1.3994
177 P A -0.6298
178 S A 0.0049
179 Y A 1.0964
180 A A 0.5054
181 S A 0.0967
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 0.0915 5.029 View CSV PDB
4.5 0.0099 4.9951 View CSV PDB
5.0 -0.0847 4.9492 View CSV PDB
5.5 -0.1793 4.8991 View CSV PDB
6.0 -0.2626 4.8524 View CSV PDB
6.5 -0.327 4.8171 View CSV PDB
7.0 -0.3723 4.797 View CSV PDB
7.5 -0.404 4.8256 View CSV PDB
8.0 -0.4251 4.8866 View CSV PDB
8.5 -0.4343 4.9467 View CSV PDB
9.0 -0.4303 5.0039 View CSV PDB