Project name: fgf [mutate: LR98A] [mutate: RL98A] [mutate: AY134A]

Status: done

Started: 2026-05-09 17:59:40
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 AY134A
Energy difference between WT (input) and mutated protein (by FoldX) -1.30769 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                                                       (00:00:42)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:45)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5af7113517dbe7a/tmp/folded.pdb                (00:00:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:32)
Show buried residues
Minimal score value
-3.5144
Maximal score value
2.1876
Average score
-0.6491
Total score value
-117.496
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 -0.4255
5 D A -1.5640
6 S A -0.4821
7 S A -0.1523
8 P A 0.6297
9 L A 2.0855
10 L A 1.7640
11 Q A 0.5331
12 F A 1.2289
13 G A -0.2184
14 G A -0.9916
15 Q A -0.9327
16 V A -0.4497
17 R A -0.9970
18 Q A -0.4259
19 R A -0.3632
20 Y A 0.0000
21 L A 0.0000
22 Y A -0.4496
23 T A 0.0000
24 D A -1.5473
25 D A -1.6935
26 A A -1.3490
27 Q A -2.1698
28 Q A -2.4557
29 T A -2.0523
30 E A -2.6759
31 A A -1.6532
32 H A 0.0000
33 L A 0.0000
34 E A -1.0739
35 I A 0.0000
36 R A -2.6371
37 E A -3.3063
38 D A -2.9291
39 G A -1.4814
40 T A -1.1295
41 V A 0.0000
42 G A 0.0000
43 G A -1.1424
44 A A -1.2015
45 A A -1.5506
46 D A -2.4339
47 Q A -1.7842
48 S A -1.3513
49 P A -1.0368
50 E A -1.5848
51 S A 0.0000
52 L A 0.0000
53 L A 0.0000
54 Q A -0.4347
55 L A 0.0000
56 K A -0.9643
57 A A -0.7962
58 L A -0.8711
59 K A -1.4893
60 P A -0.4447
61 G A -0.2808
62 V A 0.0000
63 I A 0.0000
64 Q A 0.0000
65 I A 0.0000
66 L A 0.2663
67 G A 0.0000
68 V A -0.2552
69 K A -1.9655
70 T A -1.6177
71 S A -0.5970
72 R A -0.4341
73 F A 0.4301
74 L A 0.0000
75 C A 0.0000
76 Q A 0.0000
77 R A -2.3844
78 P A -2.0768
79 D A -2.4114
80 G A -1.6900
81 A A -0.9833
82 L A -0.4088
83 Y A -0.2824
84 G A 0.0000
85 S A -0.0282
86 L A 0.7817
87 H A -0.3553
88 F A -0.4586
89 D A -1.7759
90 P A -1.8115
91 E A -2.7551
92 A A -1.8616
93 C A 0.0000
94 S A 0.0000
95 F A 0.0000
96 R A -1.0812
97 E A -0.0659
98 L A 0.8546
99 L A 1.1931
100 L A -0.2808
101 E A -2.1078
102 D A -2.2958
103 G A -1.1229
104 Y A -0.0952
105 N A 0.0000
106 V A 0.0000
107 Y A 0.0000
108 Q A -0.8021
109 S A 0.0000
110 E A -1.9826
111 A A -1.4493
112 H A -1.4771
113 G A -0.8450
114 L A -0.7554
115 P A -0.3187
116 L A 0.0000
117 H A -0.4993
118 L A 0.0000
119 P A -1.2593
120 G A -2.0576
121 N A -2.5829
122 K A -3.1322
123 S A -2.4410
124 P A -2.1072
125 H A -2.8728
126 R A -3.5144
127 D A -3.3715
128 P A -2.2523
129 A A -2.4637
130 P A -2.0696
131 R A -2.1734
132 G A -1.4184
133 P A -0.7347
134 Y A 0.0496 mutated: AY134A
135 R A -0.0121
136 F A 0.0000
137 L A 0.4127
138 P A 0.0329
139 L A 0.2409
140 P A -0.0460
141 G A 0.0268
142 L A 1.1761
143 P A 0.4278
144 P A 0.5021
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 -0.8958
159 D A -1.3849
160 V A 0.6084
161 G A -0.4079
162 S A -0.4755
163 S A -0.3956
164 D A 0.2070
165 P A 0.1447
166 L A 1.6425
167 S A 1.0235
168 M A 2.0293
169 V A 2.0328
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
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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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 0.2152 5.0279 View CSV PDB
4.5 0.1321 4.9934 View CSV PDB
5.0 0.0376 4.9472 View CSV PDB
5.5 -0.0555 4.8971 View CSV PDB
6.0 -0.1363 4.8508 View CSV PDB
6.5 -0.1979 4.816 View CSV PDB
7.0 -0.2408 4.7965 View CSV PDB
7.5 -0.2704 4.8321 View CSV PDB
8.0 -0.2894 4.8931 View CSV PDB
8.5 -0.2958 4.9532 View CSV PDB
9.0 -0.2885 5.0104 View CSV PDB