Project name: e2c76f7126f69f6 [mutate: FS26A, FS209A] [mutate: VS139A]

Chain sequence(s)	A: MGSSHHHHHHSSGENLYFQGAMAVGSLSNTTSSGDTWIDGYRSMNATVTKAAKVENGFKFTGPGSRATWPVNSRWDIKQYGFVDYNFTIVAMATIHQVPSESTPLLGASLRGNKRTKLIGLSYGAGGKWETVYDGTKTVQGGTWEPGREYQVALMLQDGNKGFVYVDGKLKGNPAMLPTPEERWTEFSHFYFGGDEGDSGSDATLTDVSLYNR
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	VS139A
Energy difference between WT (input) and mutated protein (by FoldX)	-0.00441332 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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:00:57)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3a362a74db76552/tmp/folded.pdb                (00:01:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:51)

• Minimal score value: -3.4565
• Maximal score value: 0.939
• Average score: -0.8938
• Total score value: -190.3694

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	0.7454
2	G	A	-0.2507
3	S	A	-0.6875
4	S	A	-1.2249
5	H	A	-2.1270
6	H	A	-2.4861
7	H	A	-2.7225
8	H	A	-2.7241
9	H	A	-2.5059
10	H	A	-2.1591
11	S	A	-1.7154
12	S	A	-1.6144
13	G	A	-1.4917
14	E	A	-1.7948
15	N	A	-0.5063
16	L	A	0.8298
17	Y	A	0.9390
18	F	A	-0.0883
19	Q	A	-0.9666
20	G	A	-0.7309
21	A	A	-0.4523
22	M	A	0.5205
23	A	A	0.5743
24	V	A	0.5427
25	G	A	0.0000
26	S	A	-0.4913
27	L	A	0.0000
28	S	A	-1.6659
29	N	A	-2.3402
30	T	A	-1.0909
31	T	A	-1.0536
32	S	A	-0.8138
33	S	A	-1.0041
34	G	A	-1.7110
35	D	A	-2.1764
36	T	A	-1.0807
37	W	A	0.0000
38	I	A	-0.6651
39	D	A	0.0000
40	G	A	-0.6374
41	Y	A	0.1126
42	R	A	-1.4693
43	S	A	-0.9083
44	M	A	-0.6089
45	N	A	-0.7481
46	A	A	0.0000
47	T	A	-0.7347
48	V	A	0.0000
49	T	A	-1.6565
50	K	A	-2.2887
51	A	A	-1.5636
52	A	A	-1.0156
53	K	A	-1.7740
54	V	A	-1.3682
55	E	A	-2.6123
56	N	A	-2.3566
57	G	A	0.0000
58	F	A	0.0000
59	K	A	-1.1673
60	F	A	0.0000
61	T	A	-1.3646
62	G	A	-1.9746
63	P	A	-2.3168
64	G	A	-2.0155
65	S	A	0.0000
66	R	A	-1.3651
67	A	A	0.0000
68	T	A	-0.2239
69	W	A	0.0000
70	P	A	-0.3614
71	V	A	0.0000
72	N	A	0.0000
73	S	A	0.0000
74	R	A	-1.6168
75	W	A	-0.5549
76	D	A	-1.9509
77	I	A	-1.0593
78	K	A	-2.3158
79	Q	A	-2.0147
80	Y	A	0.0000
81	G	A	-0.7308
82	F	A	-0.1122
83	V	A	0.0000
84	D	A	-0.3034
85	Y	A	-0.2058
86	N	A	-1.1899
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	-0.6440
93	A	A	0.0000
94	T	A	-1.6356
95	I	A	0.0000
96	H	A	-1.6615
97	Q	A	-1.3856
98	V	A	-0.3488
99	P	A	0.0000
100	S	A	-1.4567
101	E	A	-2.3857
102	S	A	-1.5512
103	T	A	-1.4354
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	-1.7917
112	G	A	-2.1741
113	N	A	-2.8960
114	K	A	-3.4565
115	R	A	-3.3863
116	T	A	-2.4720
117	K	A	-1.8341
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	-0.8032
126	G	A	-0.6389
127	G	A	0.0000
128	K	A	-1.2354
129	W	A	0.0000
130	E	A	-0.8903
131	T	A	0.0000
132	V	A	0.0000
133	Y	A	-0.9342
134	D	A	-1.7330
135	G	A	-1.9157
136	T	A	-1.1838
137	K	A	-1.3533
138	T	A	-0.8241
139	S	A	-0.9820	mutated: VS139A
140	Q	A	-1.2473
141	G	A	-1.1215
142	G	A	-0.9787
143	T	A	-1.1816
144	W	A	0.0000
145	E	A	-2.6155
146	P	A	-2.0274
147	G	A	-2.1101
148	R	A	-2.4210
149	E	A	-2.5140
150	Y	A	0.0000
151	Q	A	-1.1295
152	V	A	0.0000
153	A	A	0.0000
154	L	A	0.0000
155	M	A	-0.4554
156	L	A	0.0000
157	Q	A	-1.8289
158	D	A	-2.2875
159	G	A	0.0000
160	N	A	-0.9747
161	K	A	-0.8417
162	G	A	0.0000
163	F	A	-0.0773
164	V	A	0.0000
165	Y	A	0.0000
166	V	A	0.0000
167	D	A	-1.5934
168	G	A	-1.0848
169	K	A	-1.9143
170	L	A	-0.8682
171	K	A	-1.2084
172	G	A	-1.3489
173	N	A	-1.3003
174	P	A	-0.5169
175	A	A	-0.2079
176	M	A	0.4292
177	L	A	0.0000
178	P	A	-0.9833
179	T	A	-1.3051
180	P	A	-1.4204
181	E	A	-2.4670
182	E	A	-2.3891
183	R	A	0.0000
184	W	A	-0.1304
185	T	A	-0.5119
186	E	A	-0.4912
187	F	A	0.0000
188	S	A	0.0000
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	-1.8753
195	D	A	-2.9791
196	E	A	-3.0371
197	G	A	-2.8348
198	D	A	-3.1741
199	S	A	-2.1935
200	G	A	-1.5636
201	S	A	0.0000
202	D	A	-1.0743
203	A	A	0.0000
204	T	A	-0.8697
205	L	A	0.0000
206	T	A	-1.3845
207	D	A	-1.6755
208	V	A	0.0000
209	S	A	-0.2616
210	L	A	0.0000
211	Y	A	-0.0855
212	N	A	-0.5341
213	R	A	-2.0301

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	-0.7608	2.9143
4.5	-0.8276	2.735
5.0	-0.906	2.4835
5.5	-0.9803	2.1978
6.0	-1.0349	1.9236
6.5	-1.0631	1.7049
7.0	-1.0715	1.5674
7.5	-1.071	1.5011
8.0	-1.0659	1.4754
8.5	-1.0548	1.4666
9.0	-1.0347	1.4638