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

Chain sequence(s)	A: MGSSHHHHHHSSGENAYFQGAAAVGFLSNTTSSGDTWIDGYRSMNATVTKAAKVENGFKFTGPGSRATWPVNSRWDIKQYGFVDYNFTIVAMATIHQVPSESTPLLGASLRGNKRTKLIGLSYGAGGKWETVYDGTKTVQGGTWEPGREYQVALMLQDGNKGFVYVDGKLKGNPAMLPTPEERWTEFSHFYFGGDEGDSGSDATLTDVFLYNR
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	YT17A,VA139A
Energy difference between WT (input) and mutated protein (by FoldX)	1.02155 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                                                       (00:01:21)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:46)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d26dbc2f4df0289/tmp/folded.pdb                (00:01:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:08)

• Minimal score value: -3.118
• Maximal score value: 0.7439
• Average score: -0.838
• Total score value: -178.4972

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	-1.6378
13	G	A	-1.8207
14	E	A	-2.4997
15	N	A	-1.8356
16	A	A	-1.1945
17	T	A	-0.8264	mutated: YT17A
18	F	A	-1.2234
19	Q	A	-1.8670
20	G	A	-1.2719
21	A	A	-1.0998
22	A	A	-0.5260
23	A	A	0.2260
24	V	A	0.2980
25	G	A	0.0000
26	F	A	0.2730
27	L	A	0.0000
28	S	A	-1.1528
29	N	A	-2.1412
30	T	A	-0.9722
31	T	A	-1.0526
32	S	A	-0.7957
33	S	A	-0.9831
34	G	A	-1.6868
35	D	A	-2.1650
36	T	A	-1.1114
37	W	A	0.0000
38	I	A	-0.7101
39	D	A	0.0000
40	G	A	-0.5610
41	Y	A	-0.0171
42	R	A	-1.5456
43	S	A	-0.8988
44	M	A	-0.7009
45	N	A	-0.9079
46	A	A	0.0000
47	T	A	-0.7785
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	-1.3473
55	E	A	-2.5124
56	N	A	-2.1393
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	-0.4310
71	V	A	0.0000
72	N	A	0.0000
73	S	A	-0.7020
74	R	A	-1.2597
75	W	A	-0.0412
76	D	A	-0.9021
77	I	A	0.0640
78	K	A	-1.5290
79	Q	A	-1.1612
80	Y	A	0.0000
81	G	A	-0.2894
82	F	A	0.1155
83	V	A	0.0000
84	D	A	0.0000
85	Y	A	-0.0353
86	N	A	-1.0303
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	-0.4651
93	A	A	0.0000
94	T	A	-1.8678
95	I	A	0.0000
96	H	A	-1.6979
97	Q	A	-1.2030
98	V	A	-0.1958
99	P	A	-0.6861
100	S	A	-1.0557
101	E	A	-1.9399
102	S	A	-1.1464
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	-1.8550
112	G	A	-2.1448
113	N	A	-2.6720
114	K	A	-3.0225
115	R	A	-2.4593
116	T	A	-1.9980
117	K	A	-1.5790
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	-0.8122
126	G	A	-0.8144
127	G	A	0.0000
128	K	A	-1.0847
129	W	A	0.0000
130	E	A	0.0000
131	T	A	0.0000
132	V	A	0.0000
133	Y	A	-0.8547
134	D	A	-1.6382
135	G	A	-1.6245
136	T	A	-1.0566
137	K	A	-1.1242
138	T	A	-0.5826
139	A	A	-0.6164	mutated: VA139A
140	Q	A	-1.0897
141	G	A	-1.0596
142	G	A	-0.9940
143	T	A	-1.1648
144	W	A	0.0000
145	E	A	-2.8295
146	P	A	-2.1377
147	G	A	-2.4111
148	R	A	-3.1180
149	E	A	-2.9717
150	Y	A	0.0000
151	Q	A	-1.0435
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	-1.5433
158	D	A	-2.1641
159	G	A	0.0000
160	N	A	-1.0683
161	K	A	-0.9474
162	G	A	0.0000
163	F	A	-0.0118
164	V	A	0.0000
165	Y	A	-0.5747
166	V	A	0.0000
167	D	A	-1.6177
168	G	A	-1.5257
169	K	A	-1.9065
170	L	A	-0.8162
171	K	A	-1.1368
172	G	A	-1.3213
173	N	A	-1.2847
174	P	A	-0.5282
175	A	A	-0.2538
176	M	A	0.3725
177	L	A	0.0000
178	P	A	-1.0511
179	T	A	-1.3454
180	P	A	-1.4785
181	E	A	-2.5041
182	E	A	-2.4083
183	R	A	0.0000
184	W	A	-0.2640
185	T	A	-0.8729
186	E	A	-0.9258
187	F	A	0.0000
188	S	A	-0.9960
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	-1.1914
201	S	A	0.0000
202	D	A	-0.6813
203	A	A	0.0000
204	T	A	-0.8346
205	L	A	0.0000
206	T	A	-0.9766
207	D	A	-0.6869
208	V	A	0.0000
209	F	A	0.6041
210	L	A	0.0000
211	Y	A	-0.2762
212	N	A	-0.8203
213	R	A	-2.1948

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	-0.7179	2.8759
4.5	-0.7708	2.7019
5.0	-0.8368	2.4378
5.5	-0.9007	2.1249
6.0	-0.9464	1.8131
6.5	-0.9648	1.5521
7.0	-0.9606	1.3823
7.5	-0.9459	1.3328
8.0	-0.9275	1.3181
8.5	-0.906	1.3086
9.0	-0.8796	1.304