Project name: fgf [mutate: LR98A] [mutate: RL98A]

Status: done

Started: 2026-05-09 10:27:10
Chain sequence(s) A: HPIPDSSPLLQFGGQVRQRYLYTDDAQQTEAHLEIREDGTVGGAADQSPESLLQLKALKPGVIQILGVKTSRFLCQRPDGALYGSLHFDPEACSFRERLLEDGYNVYQSEAHGLPLHLPGNKSPHRDPAPRGPARFLPLPGLPPALPEPPGILAPQPPDVGSSDPLSMVGPSQGRSPSYAS
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 RL98A
Energy difference between WT (input) and mutated protein (by FoldX) 0.32764 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                                                       (00:00:41)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:57)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f5b5585bae1328d/tmp/folded.pdb                (00:00:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:37)
Show buried residues
Minimal score value
-3.5138
Maximal score value
2.1876
Average score
-0.664
Total score value
-120.1791
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 -0.4254
5 D A -1.5638
6 S A -0.4817
7 S A -0.1516
8 P A 0.6301
9 L A 2.0859
10 L A 1.7643
11 Q A 0.5379
12 F A 1.2413
13 G A -0.2066
14 G A -0.9726
15 Q A -0.8942
16 V A -0.4362
17 R A -1.0029
18 Q A -0.4325
19 R A -0.3660
20 Y A 0.0000
21 L A 0.0000
22 Y A -0.4909
23 T A 0.0000
24 D A -1.7143
25 D A -1.8368
26 A A -1.3541
27 Q A -2.1783
28 Q A -2.4760
29 T A -2.0925
30 E A -2.7622
31 A A -1.6932
32 H A 0.0000
33 L A 0.0000
34 E A -1.0824
35 I A 0.0000
36 R A -2.6611
37 E A -3.3179
38 D A -2.9360
39 G A -1.4888
40 T A -1.1368
41 V A 0.0000
42 G A 0.0000
43 G A -1.1535
44 A A -1.2151
45 A A -1.5759
46 D A -2.4469
47 Q A -1.7841
48 S A -1.3529
49 P A -1.0396
50 E A -1.5934
51 S A 0.0000
52 L A 0.0000
53 L A 0.0000
54 Q A -0.4367
55 L A 0.0000
56 K A -0.9540
57 A A -0.7866
58 L A -0.8663
59 K A -1.4900
60 P A -0.4454
61 G A -0.2802
62 V A 0.0000
63 I A 0.0000
64 Q A 0.0000
65 I A 0.0000
66 L A 0.2697
67 G A 0.0000
68 V A -0.2466
69 K A -1.9656
70 T A -1.6214
71 S A -0.5968
72 R A -0.4356
73 F A 0.4369
74 L A 0.0000
75 C A 0.0000
76 Q A 0.0000
77 R A -2.3780
78 P A -2.0781
79 D A -2.4104
80 G A -1.6949
81 A A -0.9835
82 L A -0.4095
83 Y A -0.2839
84 G A 0.0000
85 S A -0.0225
86 L A 0.7862
87 H A -0.3454
88 F A -0.4393
89 D A -1.7408
90 P A -1.7955
91 E A -2.7459
92 A A -1.8508
93 C A 0.0000
94 S A 0.0000
95 F A 0.0000
96 R A -1.0538
97 E A 0.0237
98 L A 0.9694 mutated: RL98A
99 L A 1.2941
100 L A -0.1458
101 E A -2.0742
102 D A -2.3367
103 G A -1.1319
104 Y A -0.1607
105 N A 0.0000
106 V A 0.5218
107 Y A 0.0000
108 Q A -0.8706
109 S A 0.0000
110 E A -2.0070
111 A A -1.4677
112 H A -1.5018
113 G A -0.8834
114 L A -0.7800
115 P A -0.5083
116 L A 0.0000
117 H A -0.8687
118 L A 0.0000
119 P A -1.3566
120 G A -2.0607
121 N A -2.5823
122 K A -3.1307
123 S A -2.4373
124 P A -2.1053
125 H A -2.8716
126 R A -3.5138
127 D A -3.3709
128 P A -2.2520
129 A A -2.4636
130 P A -2.0718
131 R A -2.3171
132 G A -1.6571
133 P A -1.1927
134 A A -0.8398
135 R A -0.5219
136 F A 0.0000
137 L A 0.4017
138 P A 0.0115
139 L A 0.2420
140 P A -0.0488
141 G A 0.0237
142 L A 1.1759
143 P A 0.4257
144 P A 0.5030
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 -1.0559
158 P A -0.8959
159 D A -1.3854
160 V A 0.6078
161 G A -0.4089
162 S A -0.4775
163 S A -0.3958
164 D A 0.2084
165 P A 0.1449
166 L A 1.6429
167 S A 1.0239
168 M A 2.0298
169 V A 2.0332
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 0.1996 5.0274 View CSV PDB
4.5 0.1164 4.9926 View CSV PDB
5.0 0.0217 4.9462 View CSV PDB
5.5 -0.0718 4.8961 View CSV PDB
6.0 -0.1533 4.8499 View CSV PDB
6.5 -0.2158 4.8154 View CSV PDB
7.0 -0.2592 4.7962 View CSV PDB
7.5 -0.2894 4.844 View CSV PDB
8.0 -0.3089 4.905 View CSV PDB
8.5 -0.3159 4.9651 View CSV PDB
9.0 -0.309 5.0221 View CSV PDB