Project name: fgf [mutate: LR98A] [mutate: RL98A] [mutate: AK129A]

Chain sequence(s)	A: HPIPDSSPLLQFGGQVRQRYLYTDDAQQTEAHLEIREDGTVGGAADQSPESLLQLKALKPGVIQILGVKTSRFLCQRPDGALYGSLHFDPEACSFRELLLEDGYNVYQSEAHGLPLHLPGNKSPHRDPAPRGPARFLPLPGLPPALPEPPGILAPQPPDVGSSDPLSMVGPSQGRSPSYAS
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	AK129A
Energy difference between WT (input) and mutated protein (by FoldX)	0.248885 kcal/mol

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                                       (00:00:39)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:51)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7f69ba69eff95a0/tmp/folded.pdb                (00:00:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:33)

• Minimal score value: -3.8489
• Maximal score value: 2.1876
• Average score: -0.6905
• Total score value: -124.9813

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	-0.4742
23	T	A	0.0000
24	D	A	-1.6832
25	D	A	-1.8171
26	A	A	-1.3496
27	Q	A	-2.1698
28	Q	A	-2.4557
29	T	A	-2.0526
30	E	A	-2.6762
31	A	A	-1.6535
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	-1.1306
41	V	A	0.0000
42	G	A	0.0000
43	G	A	-1.1214
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	-0.2802
62	V	A	0.0000
63	I	A	0.0000
64	Q	A	0.0000
65	I	A	0.0000
66	L	A	0.2663
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	-2.3883
78	P	A	-2.0818
79	D	A	-2.4150
80	G	A	-1.6933
81	A	A	-0.9844
82	L	A	-0.4036
83	Y	A	-0.2850
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	-1.0451
97	E	A	0.0223
98	L	A	0.9658
99	L	A	1.3083
100	L	A	-0.1106
101	E	A	-2.0405
102	D	A	-2.2687
103	G	A	-1.0970
104	Y	A	-0.1324
105	N	A	0.0000
106	V	A	0.5360
107	Y	A	0.0000
108	Q	A	-0.8661
109	S	A	0.0000
110	E	A	-1.9952
111	A	A	-1.4589
112	H	A	-1.4924
113	G	A	-0.8757
114	L	A	-0.7778
115	P	A	-0.4993
116	L	A	0.0000
117	H	A	-0.8361
118	L	A	0.0000
119	P	A	-1.4709
120	G	A	-2.3072
121	N	A	-2.7761
122	K	A	-3.4451
123	S	A	-2.7216
124	P	A	-2.2766
125	H	A	-3.0734
126	R	A	-3.7532
127	D	A	-3.7817
128	P	A	-2.9343
129	K	A	-3.8489	mutated: AK129A
130	P	A	-2.7308
131	R	A	-2.6734
132	G	A	-1.8327
133	P	A	-1.1552
134	A	A	-0.8131
135	R	A	-0.4760
136	F	A	0.0000
137	L	A	0.4126
138	P	A	0.0158
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

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	0.1232	5.0274
4.5	0.0407	4.9926
5.0	-0.0524	4.9462
5.5	-0.1421	4.8961
6.0	-0.2172	4.8499
6.5	-0.2713	4.8154
7.0	-0.3059	4.7962
7.5	-0.3269	4.8345
8.0	-0.3369	4.8955
8.5	-0.3343	4.9556
9.0	-0.3187	5.0126