Project name: ec006ea2f8a0507 [mutate: LA16A, MA22A] [mutate: YT17A, VA139A] [mutate: FL26A] [mutate: LF26A]

Chain sequence(s)	A: MGSSHHHHHHSSGENATFQGAAAVGLLSNTTSSGDTWIDGYRSMNATVTKAAKVENGFKFTGPGSRATWPVNSRWDIKQYGFVDYNFTIVAMATIHQVPSESTPLLGASLRGNKRTKLIGLSYGAGGKWETVYDGTKTAQGGTWEPGREYQVALMLQDGNKGFVYVDGKLKGNPAMLPTPEERWTEFSHFYFGGDEGDSGSDATLTDVFLYNR
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	LF26A
Energy difference between WT (input) and mutated protein (by FoldX)	-1.4682 kcal/mol

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                                                       (00:01:12)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:16)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c396695643107ca/tmp/folded.pdb                (00:01:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:18)

• Minimal score value: -3.1179
• Maximal score value: 0.7439
• Average score: -0.8342
• Total score value: -177.69

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	-2.4975
15	N	A	-1.8348
16	A	A	-1.1960
17	T	A	-0.8308
18	F	A	-1.2232
19	Q	A	-1.8662
20	G	A	-1.2724
21	A	A	-1.1007
22	A	A	-0.5262
23	A	A	0.2401
24	V	A	0.3141
25	G	A	0.0000
26	F	A	0.2833	mutated: LF26A
27	L	A	0.0000
28	S	A	-1.1529
29	N	A	-2.1457
30	T	A	-0.9752
31	T	A	-1.0542
32	S	A	-0.7968
33	S	A	-0.9831
34	G	A	-1.6868
35	D	A	-2.1656
36	T	A	-1.1129
37	W	A	0.0000
38	I	A	-0.7139
39	D	A	0.0000
40	G	A	-0.5485
41	Y	A	0.0049
42	R	A	-1.5359
43	S	A	-0.8919
44	M	A	-0.6994
45	N	A	-0.9090
46	A	A	0.0000
47	T	A	-0.7793
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	-1.7519
54	V	A	-1.3477
55	E	A	-2.5147
56	N	A	-2.1446
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	-0.7010
74	R	A	-1.2594
75	W	A	-0.0406
76	D	A	-0.9009
77	I	A	0.0659
78	K	A	-1.5270
79	Q	A	-1.1565
80	Y	A	0.0000
81	G	A	-0.2874
82	F	A	0.1155
83	V	A	0.0000
84	D	A	0.0000
85	Y	A	-0.0281
86	N	A	-1.0245
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	-1.8686
95	I	A	0.0000
96	H	A	-1.6977
97	Q	A	-1.2023
98	V	A	-0.1737
99	P	A	-0.6685
100	S	A	-1.0541
101	E	A	-1.9384
102	S	A	-1.1273
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	-0.7671
126	G	A	-0.7629
127	G	A	0.0000
128	K	A	-0.9222
129	W	A	0.0000
130	E	A	0.0000
131	T	A	0.0000
132	V	A	0.0000
133	Y	A	-0.8540
134	D	A	-1.6399
135	G	A	-1.6274
136	T	A	-1.0624
137	K	A	-1.1358
138	T	A	-0.5878
139	A	A	-0.5797
140	Q	A	-1.0500
141	G	A	-1.0249
142	G	A	-0.9545
143	T	A	-1.1070
144	W	A	0.0000
145	E	A	-2.8104
146	P	A	-2.1372
147	G	A	-2.4108
148	R	A	-3.1179
149	E	A	-2.9717
150	Y	A	0.0000
151	Q	A	-1.0504
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	-1.5259
158	D	A	-2.1510
159	G	A	0.0000
160	N	A	-1.0423
161	K	A	-0.9081
162	G	A	0.0000
163	F	A	-0.0031
164	V	A	0.0000
165	Y	A	-0.5800
166	V	A	0.0000
167	D	A	-1.6208
168	G	A	-1.5470
169	K	A	-1.9134
170	L	A	-0.8134
171	K	A	-1.1352
172	G	A	-1.3200
173	N	A	-1.2828
174	P	A	-0.5179
175	A	A	-0.2419
176	M	A	0.3878
177	L	A	0.0000
178	P	A	-1.0443
179	T	A	-1.3384
180	P	A	-1.4761
181	E	A	-2.5038
182	E	A	-2.4076
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	-0.9933
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	-0.8352
205	L	A	0.0000
206	T	A	-0.9774
207	D	A	-0.6893
208	V	A	0.0000
209	F	A	0.6500
210	L	A	0.0000
211	Y	A	-0.2690
212	N	A	-0.8219
213	R	A	-2.1959

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	-0.7095	2.8712
4.5	-0.7621	2.6928
5.0	-0.8277	2.4258
5.5	-0.8911	2.1125
6.0	-0.936	1.8023
6.5	-0.9537	1.5453
7.0	-0.9495	1.4563
7.5	-0.9352	1.4376
8.0	-0.9175	1.4223
8.5	-0.8969	1.4123
9.0	-0.8716	1.4075