Project name: 3d08a7ca7e7dc99 [mutate: MA1A] [mutate: LT16A, AS23A, VQ139A, MQ176A, FY209A] [mutate: VQ24A] [mutate: MQ22A] [mutate: YF209A]

Chain sequence(s)	A: AGSSHHHHHHSSGENTYFQGAQSQGFLSNTTSSGDTWIDGYRSMNATVTKAAKVENGFKFTGPGSRATWPVNSRWDIKQYGFVDYNFTIVAMATIHQVPSESTPLLGASLRGNKRTKLIGLSYGAGGKWETVYDGTKTQQGGTWEPGREYQVALMLQDGNKGFVYVDGKLKGNPAQLPTPEERWTEFSHFYFGGDEGDSGSDATLTDVYLYNR
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	YF209A
Energy difference between WT (input) and mutated protein (by FoldX)	0.0143867 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                                                       (00:01:07)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:11)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/10fdb334261ef68/tmp/folded.pdb                (00:01:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:02)

• Minimal score value: -3.4596
• Maximal score value: 0.4848
• Average score: -0.9672
• Total score value: -206.0114

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	A	A	-0.2497
2	G	A	-0.7360
3	S	A	-0.9481
4	S	A	-1.3596
5	H	A	-2.1317
6	H	A	-2.5021
7	H	A	-2.7265
8	H	A	-2.7421
9	H	A	-2.5154
10	H	A	-2.1651
11	S	A	-1.7113
12	S	A	-1.6080
13	G	A	-1.7747
14	E	A	-2.2937
15	N	A	-1.2581
16	T	A	-0.5862
17	Y	A	0.1852
18	F	A	-1.0054
19	Q	A	-1.7945
20	G	A	-1.4460
21	A	A	-1.5905
22	Q	A	-1.8851
23	S	A	-0.6580
24	Q	A	-0.5962
25	G	A	0.0000
26	F	A	0.1951
27	L	A	0.0000
28	S	A	-1.1928
29	N	A	-2.1535
30	T	A	-1.0574
31	T	A	-0.9958
32	S	A	-0.7537
33	S	A	-0.9604
34	G	A	-1.6376
35	D	A	-2.1368
36	T	A	-1.0197
37	W	A	0.0000
38	I	A	-0.4873
39	D	A	0.0000
40	G	A	-0.4634
41	Y	A	-0.1103
42	R	A	-1.5031
43	S	A	-1.0404
44	M	A	-0.8117
45	N	A	-0.5493
46	A	A	0.0000
47	T	A	-0.6911
48	V	A	0.0000
49	T	A	-1.4697
50	K	A	-2.2481
51	A	A	-1.4803
52	A	A	-0.9746
53	K	A	-1.7080
54	V	A	-1.3280
55	E	A	-2.5286
56	N	A	-2.1941
57	G	A	0.0000
58	F	A	0.0000
59	K	A	-1.0408
60	F	A	0.0000
61	T	A	-0.8720
62	G	A	-1.3302
63	P	A	-2.0307
64	G	A	-1.8104
65	S	A	0.0000
66	R	A	-1.2719
67	A	A	0.0000
68	T	A	-0.2116
69	W	A	0.0000
70	P	A	-0.5020
71	V	A	0.0000
72	N	A	-0.8840
73	S	A	-1.0706
74	R	A	-2.0485
75	W	A	0.0000
76	D	A	-2.0883
77	I	A	-0.2344
78	K	A	-1.7354
79	Q	A	-1.7563
80	Y	A	-0.8549
81	G	A	-0.2932
82	F	A	-0.0139
83	V	A	0.0000
84	D	A	0.0000
85	Y	A	-0.1065
86	N	A	-1.1131
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	-0.5597
93	A	A	0.0000
94	T	A	-1.8005
95	I	A	0.0000
96	H	A	-1.5757
97	Q	A	-0.9367
98	V	A	-0.1323
99	P	A	0.0000
100	S	A	-1.1772
101	E	A	-2.2468
102	S	A	-1.5809
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	-2.5411
112	G	A	-2.4454
113	N	A	-2.9263
114	K	A	-3.4596
115	R	A	-3.4076
116	T	A	-2.4285
117	K	A	-1.7372
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	-0.9292
126	G	A	-0.7976
127	G	A	0.0000
128	K	A	-1.3006
129	W	A	0.0000
130	E	A	0.0000
131	T	A	0.0000
132	V	A	0.0000
133	Y	A	-1.1145
134	D	A	-1.7876
135	G	A	-1.7825
136	T	A	-1.0501
137	K	A	-1.3831
138	T	A	-1.1668
139	Q	A	-1.8368
140	Q	A	-1.6500
141	G	A	-1.2948
142	G	A	-1.1056
143	T	A	-1.1440
144	W	A	0.0000
145	E	A	-2.7541
146	P	A	-2.0005
147	G	A	-2.3325
148	R	A	-3.0197
149	E	A	-2.9604
150	Y	A	0.0000
151	Q	A	-1.1079
152	V	A	0.0000
153	A	A	0.0000
154	L	A	0.0000
155	M	A	-0.2350
156	L	A	0.0000
157	Q	A	-1.7004
158	D	A	-2.1090
159	G	A	0.0000
160	N	A	-1.5048
161	K	A	-1.5626
162	G	A	0.0000
163	F	A	-0.2067
164	V	A	0.0000
165	Y	A	-0.4907
166	V	A	0.0000
167	D	A	-1.4792
168	G	A	-0.9926
169	K	A	-1.7556
170	L	A	-0.7397
171	K	A	-1.2336
172	G	A	-1.5168
173	N	A	-1.5569
174	P	A	-1.0361
175	A	A	-1.2848
176	Q	A	-1.7704
177	L	A	0.0000
178	P	A	-1.4214
179	T	A	-1.5872
180	P	A	-1.5493
181	E	A	-2.5707
182	E	A	-2.3857
183	R	A	0.0000
184	W	A	-0.3152
185	T	A	-1.1968
186	E	A	-1.6573
187	F	A	0.0000
188	S	A	-1.2251
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	-1.7151
195	D	A	-2.9271
196	E	A	-3.1450
197	G	A	-2.3014
198	D	A	-1.6787
199	S	A	-1.3225
200	G	A	-0.9007
201	S	A	0.0000
202	D	A	0.0000
203	A	A	0.0000
204	T	A	-0.8068
205	L	A	0.0000
206	T	A	-1.0873
207	D	A	-0.8835
208	V	A	0.0000
209	F	A	0.4848	mutated: YF209A
210	L	A	0.0000
211	Y	A	-0.8524
212	N	A	-1.2809
213	R	A	-2.3693

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	-0.92	2.6818
4.5	-0.9804	2.4755
5.0	-1.0522	2.1916
5.5	-1.1199	1.8742
6.0	-1.1684	1.5742
6.5	-1.19	1.3387
7.0	-1.1906	1.1938
7.5	-1.1813	1.13
8.0	-1.1676	1.1052
8.5	-1.1489	1.0912
9.0	-1.1235	1.0884