Project name: ec006ea2f8a0507 [mutate: LA16A, MA22A] [mutate: YT17A, VA139A] [mutate: FL26A]

Chain sequence(s)	A: MGSSHHHHHHSSGENATFQGAAAVGFLSNTTSSGDTWIDGYRSMNATVTKAAKVENGFKFTGPGSRATWPVNSRWDIKQYGFVDYNFTIVAMATIHQVPSESTPLLGASLRGNKRTKLIGLSYGAGGKWETVYDGTKTAQGGTWEPGREYQVALMLQDGNKGFVYVDGKLKGNPAMLPTPEERWTEFSHFYFGGDEGDSGSDATLTDVFLYNR
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	FL26A
Energy difference between WT (input) and mutated protein (by FoldX)	1.03633 kcal/mol CAUTION: Your mutation/s can destabilize the protein structure

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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       FoldX:    Building mutant model                                                       (00:01:25)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:31)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8371d7f385f8551/tmp/folded.pdb                (00:01:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:46)

• Minimal score value: -3.1179
• Maximal score value: 0.7439
• Average score: -0.8389
• Total score value: -178.6875

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	0.7439
2	G	A	-0.2576
3	S	A	-0.6944
4	S	A	-1.2432
5	H	A	-2.1489
6	H	A	-2.5169
7	H	A	-2.7582
8	H	A	-2.7615
9	H	A	-2.5373
10	H	A	-2.1831
11	S	A	-1.7128
12	S	A	-1.6371
13	G	A	-1.8192
14	E	A	-2.4973
15	N	A	-1.8345
16	A	A	-1.1957
17	T	A	-0.8303
18	F	A	-1.2215
19	Q	A	-1.8658
20	G	A	-1.2717
21	A	A	-1.0991
22	A	A	-0.5248
23	A	A	0.2099
24	V	A	0.2738
25	G	A	0.0000
26	L	A	0.1283	mutated: FL26A
27	L	A	0.0000
28	S	A	-1.2154
29	N	A	-2.1724
30	T	A	-0.9897
31	T	A	-1.0546
32	S	A	-0.7963
33	S	A	-0.9831
34	G	A	-1.6868
35	D	A	-2.1653
36	T	A	-1.1122
37	W	A	0.0000
38	I	A	-0.7422
39	D	A	0.0000
40	G	A	-0.6240
41	Y	A	-0.0925
42	R	A	-1.5836
43	S	A	-0.9261
44	M	A	-0.7230
45	N	A	-0.9308
46	A	A	0.0000
47	T	A	-0.7789
48	V	A	0.0000
49	T	A	-1.4404
50	K	A	-2.2580
51	A	A	-1.4738
52	A	A	-0.9790
53	K	A	-1.7515
54	V	A	-1.3480
55	E	A	-2.5221
56	N	A	-2.1635
57	G	A	0.0000
58	F	A	0.0000
59	K	A	-1.0510
60	F	A	0.0000
61	T	A	-0.7994
62	G	A	-1.0212
63	P	A	-1.5736
64	G	A	0.0000
65	S	A	0.0000
66	R	A	-1.2818
67	A	A	0.0000
68	T	A	-0.3129
69	W	A	0.0000
70	P	A	-0.4311
71	V	A	0.0000
72	N	A	0.0000
73	S	A	-0.7014
74	R	A	-1.2597
75	W	A	-0.0407
76	D	A	-0.9011
77	I	A	0.0657
78	K	A	-1.5270
79	Q	A	-1.1566
80	Y	A	0.0000
81	G	A	-0.2876
82	F	A	0.1156
83	V	A	0.0000
84	D	A	0.0000
85	Y	A	-0.0325
86	N	A	-1.0291
87	F	A	0.0000
88	T	A	0.0000
89	I	A	0.0000
90	V	A	0.0000
91	A	A	0.0000
92	M	A	-0.4795
93	A	A	0.0000
94	T	A	-1.8683
95	I	A	0.0000
96	H	A	-1.6977
97	Q	A	-1.2023
98	V	A	-0.1740
99	P	A	-0.6687
100	S	A	-1.0541
101	E	A	-1.9384
102	S	A	-1.1276
103	T	A	0.0000
104	P	A	0.0000
105	L	A	0.0000
106	L	A	0.0000
107	G	A	0.0000
108	A	A	0.0000
109	S	A	0.0000
110	L	A	0.0000
111	R	A	-1.8502
112	G	A	-2.1426
113	N	A	-2.6714
114	K	A	-3.0219
115	R	A	-2.4583
116	T	A	-1.9974
117	K	A	-1.5799
118	L	A	0.0000
119	I	A	0.0000
120	G	A	0.0000
121	L	A	0.0000
122	S	A	0.0000
123	Y	A	0.0000
124	G	A	0.0000
125	A	A	-0.7677
126	G	A	-0.7636
127	G	A	0.0000
128	K	A	-0.9254
129	W	A	0.0000
130	E	A	0.0000
131	T	A	0.0000
132	V	A	0.0000
133	Y	A	-0.8557
134	D	A	-1.6399
135	G	A	-1.6274
136	T	A	-1.0624
137	K	A	-1.1362
138	T	A	-0.5884
139	A	A	-0.5816
140	Q	A	-1.0533
141	G	A	-1.0266
142	G	A	-0.9557
143	T	A	-1.1083
144	W	A	0.0000
145	E	A	-2.8107
146	P	A	-2.1372
147	G	A	-2.4108
148	R	A	-3.1179
149	E	A	-2.9714
150	Y	A	0.0000
151	Q	A	-1.0562
152	V	A	0.0000
153	A	A	0.0000
154	L	A	0.0000
155	M	A	0.0000
156	L	A	0.0000
157	Q	A	-1.5368
158	D	A	-2.1588
159	G	A	0.0000
160	N	A	-1.0558
161	K	A	-0.9293
162	G	A	0.0000
163	F	A	-0.0059
164	V	A	0.0000
165	Y	A	-0.5804
166	V	A	0.0000
167	D	A	-1.6211
168	G	A	-1.5477
169	K	A	-1.9147
170	L	A	-0.8155
171	K	A	-1.1363
172	G	A	-1.3196
173	N	A	-1.2828
174	P	A	-0.5223
175	A	A	-0.2476
176	M	A	0.3799
177	L	A	0.0000
178	P	A	-1.0477
179	T	A	-1.3418
180	P	A	-1.4766
181	E	A	-2.5037
182	E	A	-2.4079
183	R	A	0.0000
184	W	A	-0.2627
185	T	A	-0.8696
186	E	A	-0.9197
187	F	A	0.0000
188	S	A	-0.9934
189	H	A	0.0000
190	F	A	0.0000
191	Y	A	0.0000
192	F	A	0.0000
193	G	A	0.0000
194	G	A	0.0000
195	D	A	-1.9384
196	E	A	-2.6515
197	G	A	-1.8728
198	D	A	-1.9274
199	S	A	-1.4588
200	G	A	-1.1915
201	S	A	0.0000
202	D	A	-0.6812
203	A	A	0.0000
204	T	A	-0.8348
205	L	A	0.0000
206	T	A	-1.0075
207	D	A	-0.7779
208	V	A	0.0000
209	F	A	0.5886
210	L	A	0.0000
211	Y	A	-0.2789
212	N	A	-0.8199
213	R	A	-2.1954

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	-0.7227	2.8731
4.5	-0.776	2.6961
5.0	-0.8423	2.4299
5.5	-0.9062	2.1167
6.0	-0.9516	1.806
6.5	-0.9697	1.5478
7.0	-0.9659	1.3813
7.5	-0.9519	1.3014
8.0	-0.9343	1.2709
8.5	-0.9135	1.2606
9.0	-0.8875	1.2572