Project name: 5a3ca1d885449c7 [mutate: VK139A]

Chain sequence(s)	A: MGSSHHHHHHSSGENLYFQGAMAVGFLSNTTSSGDTWIDGYRSMNATVTKAAKVENGFKFTGPGSRATWPVNSRWDIKQYGFVDYNFTIVAMATIHQVPSESTPLLGASLRGNKRTKLIGLSYGAGGKWETVYDGTKTVQGGTWEPGREYQVALMLQDGNKGFVYVDGKLKGNPAMLPTPEERWTEFSHFYFGGDEGDSGSDATLTDVFLYNR
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	VK139A
Energy difference between WT (input) and mutated protein (by FoldX)	-0.794679 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                                                       (00:01:17)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:44)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e304a71ccdc6ec0/tmp/folded.pdb                (00:01:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:06)

• Minimal score value: -3.5765
• Maximal score value: 1.2902
• Average score: -0.8612
• Total score value: -183.4275

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	0.7449
2	G	A	-0.2548
3	S	A	-0.6954
4	S	A	-1.2367
5	H	A	-2.1417
6	H	A	-2.5134
7	H	A	-2.7486
8	H	A	-2.7558
9	H	A	-2.5340
10	H	A	-2.1794
11	S	A	-1.7397
12	S	A	-1.5902
13	G	A	-1.5130
14	E	A	-1.8206
15	N	A	-0.4750
16	L	A	1.0733
17	Y	A	1.2902
18	F	A	0.0000
19	Q	A	-0.7495
20	G	A	-0.6709
21	A	A	-0.4293
22	M	A	0.5024
23	A	A	0.6154
24	V	A	0.4371
25	G	A	0.0000
26	F	A	0.1747
27	L	A	0.0000
28	S	A	-1.2152
29	N	A	-2.1632
30	T	A	-1.0084
31	T	A	-1.0220
32	S	A	-0.7609
33	S	A	-0.9315
34	G	A	-1.6063
35	D	A	-2.0868
36	T	A	-1.0660
37	W	A	0.0000
38	I	A	-0.7003
39	D	A	0.0000
40	G	A	-0.6340
41	Y	A	-0.1962
42	R	A	-1.6181
43	S	A	-0.9452
44	M	A	-0.7093
45	N	A	-0.9013
46	A	A	0.0000
47	T	A	-0.7840
48	V	A	0.0000
49	T	A	-1.5095
50	K	A	-2.3321
51	A	A	-1.6251
52	A	A	-1.0425
53	K	A	-1.7575
54	V	A	-1.3667
55	E	A	-2.5366
56	N	A	-2.1674
57	G	A	0.0000
58	F	A	0.0000
59	K	A	-1.2780
60	F	A	0.0000
61	T	A	-1.2107
62	G	A	-1.9543
63	P	A	-2.3894
64	G	A	-2.1909
65	S	A	0.0000
66	R	A	-1.5544
67	A	A	0.0000
68	T	A	0.0000
69	W	A	0.0000
70	P	A	-0.2322
71	V	A	0.0000
72	N	A	0.0000
73	S	A	-0.8486
74	R	A	-1.2997
75	W	A	0.0045
76	D	A	-0.8171
77	I	A	-0.0416
78	K	A	-1.6267
79	Q	A	-1.3027
80	Y	A	0.0000
81	G	A	-0.3136
82	F	A	0.0425
83	V	A	0.0000
84	D	A	-0.1951
85	Y	A	-0.0852
86	N	A	-1.1952
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	-0.3974
93	A	A	0.0000
94	T	A	-1.7104
95	I	A	0.0000
96	H	A	-1.5014
97	Q	A	-0.7190
98	V	A	0.0437
99	P	A	0.0000
100	S	A	-1.3742
101	E	A	-2.4221
102	S	A	-1.5486
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	-1.7702
112	G	A	-2.1722
113	N	A	-2.7799
114	K	A	-3.2407
115	R	A	-2.8989
116	T	A	-2.3194
117	K	A	-1.8929
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	-0.6744
126	G	A	-0.8853
127	G	A	0.0000
128	K	A	-1.4938
129	W	A	0.0000
130	E	A	0.0000
131	T	A	0.0000
132	V	A	0.0000
133	Y	A	-0.8753
134	D	A	-1.7955
135	G	A	-1.9060
136	T	A	-1.1406
137	K	A	-1.5202
138	T	A	-1.4121
139	K	A	-2.3890	mutated: VK139A
140	Q	A	-1.8849
141	G	A	-1.4045
142	G	A	-1.1320
143	T	A	-1.1661
144	W	A	0.0000
145	E	A	-2.7483
146	P	A	-2.0722
147	G	A	-2.3440
148	R	A	-3.1176
149	E	A	-2.6595
150	Y	A	0.0000
151	Q	A	-1.0255
152	V	A	0.0000
153	A	A	0.0000
154	L	A	0.0000
155	M	A	-0.4136
156	L	A	0.0000
157	Q	A	-1.7803
158	D	A	-2.2838
159	G	A	0.0000
160	N	A	-1.2844
161	K	A	-1.2320
162	G	A	0.0000
163	F	A	-0.0479
164	V	A	0.0000
165	Y	A	-0.5140
166	V	A	0.0000
167	D	A	-1.7795
168	G	A	-0.9759
169	K	A	-1.8840
170	L	A	-0.8374
171	K	A	-1.3430
172	G	A	-1.5243
173	N	A	-1.3256
174	P	A	-0.6618
175	A	A	-0.3554
176	M	A	0.2797
177	L	A	0.0000
178	P	A	-1.0352
179	T	A	-1.3240
180	P	A	-1.3416
181	E	A	-2.4474
182	E	A	-2.3786
183	R	A	0.0000
184	W	A	-0.1703
185	T	A	-0.5152
186	E	A	-0.5826
187	F	A	0.0000
188	S	A	-0.8968
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	-2.0836
195	D	A	-3.2585
196	E	A	-3.5765
197	G	A	-3.0287
198	D	A	-3.1942
199	S	A	0.0000
200	G	A	-1.4560
201	S	A	0.0000
202	D	A	-0.7254
203	A	A	0.0000
204	T	A	-0.8599
205	L	A	0.0000
206	T	A	-1.0199
207	D	A	-0.8584
208	V	A	0.0000
209	F	A	0.6631
210	L	A	0.0000
211	Y	A	0.0000
212	N	A	-0.6562
213	R	A	-1.9835

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	-0.7423	2.8864
4.5	-0.7998	2.7053
5.0	-0.8689	2.4511
5.5	-0.9345	2.1614
6.0	-0.98	1.8827
6.5	-0.9965	1.6596
7.0	-0.9904	1.5553
7.5	-0.9741	1.5427
8.0	-0.9537	1.5378
8.5	-0.9288	1.5346
9.0	-0.8971	1.5289