Project name: 2cf49403af1be24 [mutate: VA139A]

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	VA139A
Energy difference between WT (input) and mutated protein (by FoldX)	-0.404352 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                                                       (00:01:39)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:58)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/badae0993ecd84c/tmp/folded.pdb                (00:01:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:48)

• Minimal score value: -3.1642
• Maximal score value: 0.7436
• Average score: -0.8115
• Total score value: -172.8537

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	0.7436
2	G	A	-0.2550
3	S	A	-0.6962
4	S	A	-1.2372
5	H	A	-2.1446
6	H	A	-2.5116
7	H	A	-2.7491
8	H	A	-2.7564
9	H	A	-2.5321
10	H	A	-2.1780
11	S	A	-1.7589
12	S	A	-1.6112
13	G	A	-1.5081
14	E	A	-1.8592
15	N	A	-0.5436
16	L	A	0.7436
17	Y	A	0.5142
18	F	A	-0.2067
19	Q	A	-1.0373
20	G	A	-0.7462
21	A	A	-0.5006
22	M	A	0.4529
23	A	A	0.6034
24	V	A	0.0000
25	G	A	0.0000
26	F	A	0.2950
27	L	A	0.0000
28	S	A	-1.1053
29	N	A	-2.1000
30	T	A	-1.0362
31	T	A	-1.0087
32	S	A	-0.7730
33	S	A	-0.9619
34	G	A	-1.6279
35	D	A	-2.1392
36	T	A	-1.0697
37	W	A	0.0000
38	I	A	-0.5401
39	D	A	0.0000
40	G	A	-0.3687
41	Y	A	0.0172
42	R	A	-1.4906
43	S	A	-1.0291
44	M	A	-0.5177
45	N	A	-0.7626
46	A	A	0.0000
47	T	A	-0.7243
48	V	A	0.0000
49	T	A	-1.3872
50	K	A	-2.1339
51	A	A	-1.3977
52	A	A	-0.9112
53	K	A	-1.4851
54	V	A	-1.2698
55	E	A	-2.4796
56	N	A	-2.1299
57	G	A	0.0000
58	F	A	0.0000
59	K	A	-0.9536
60	F	A	0.0000
61	T	A	-0.7574
62	G	A	-1.0269
63	P	A	-1.5517
64	G	A	0.0000
65	S	A	0.0000
66	R	A	-1.1301
67	A	A	0.0000
68	T	A	-0.2329
69	W	A	0.0000
70	P	A	-0.2607
71	V	A	0.0000
72	N	A	0.0000
73	S	A	-0.9409
74	R	A	-1.4623
75	W	A	-0.3241
76	D	A	-1.4491
77	I	A	-0.7451
78	K	A	-2.0753
79	Q	A	-1.8467
80	Y	A	0.0000
81	G	A	-0.6666
82	F	A	-0.1579
83	V	A	0.0000
84	D	A	-0.2741
85	Y	A	-0.1801
86	N	A	-1.1278
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	-0.5367
93	A	A	0.0000
94	T	A	-1.8975
95	I	A	0.0000
96	H	A	-1.7619
97	Q	A	-1.2463
98	V	A	-0.1956
99	P	A	-0.6465
100	S	A	-1.0711
101	E	A	-1.9490
102	S	A	-1.2346
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	-1.6882
112	G	A	-1.9475
113	N	A	-2.6818
114	K	A	-3.1642
115	R	A	-2.8289
116	T	A	-2.1904
117	K	A	-1.7507
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	-0.7964
126	G	A	-0.7306
127	G	A	0.0000
128	K	A	-1.0179
129	W	A	0.0000
130	E	A	0.0000
131	T	A	0.0000
132	V	A	0.0000
133	Y	A	-1.0583
134	D	A	-1.7843
135	G	A	-1.9658
136	T	A	-1.3913
137	K	A	-1.6906
138	T	A	-0.8624
139	A	A	-0.7696	mutated: VA139A
140	Q	A	-1.1071
141	G	A	-1.0239
142	G	A	-0.9793
143	T	A	-1.1476
144	W	A	0.0000
145	E	A	-2.7909
146	P	A	-2.1731
147	G	A	-2.4442
148	R	A	-3.1358
149	E	A	-3.0144
150	Y	A	0.0000
151	Q	A	-1.0369
152	V	A	0.0000
153	A	A	0.0000
154	L	A	0.0000
155	M	A	-0.4037
156	L	A	0.0000
157	Q	A	-1.6531
158	D	A	-2.2374
159	G	A	0.0000
160	N	A	-1.0421
161	K	A	-1.1018
162	G	A	0.0000
163	F	A	-0.0640
164	V	A	0.0000
165	Y	A	-0.5446
166	V	A	0.0000
167	D	A	-1.5216
168	G	A	-0.9381
169	K	A	-1.8407
170	L	A	-0.8940
171	K	A	-1.1709
172	G	A	-1.3072
173	N	A	-1.3433
174	P	A	-0.6646
175	A	A	-0.3251
176	M	A	0.3248
177	L	A	0.0000
178	P	A	-1.0242
179	T	A	-1.3395
180	P	A	-1.3979
181	E	A	-2.4490
182	E	A	-2.3790
183	R	A	0.0000
184	W	A	-0.1587
185	T	A	-0.5279
186	E	A	-0.5243
187	F	A	0.0000
188	S	A	-0.9257
189	H	A	-0.4967
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	-1.8986
196	E	A	-2.6114
197	G	A	-1.8438
198	D	A	-1.8686
199	S	A	-1.4333
200	G	A	-1.2780
201	S	A	0.0000
202	D	A	-0.6895
203	A	A	0.0000
204	T	A	-0.8145
205	L	A	0.0000
206	T	A	-0.9840
207	D	A	-0.7107
208	V	A	0.0000
209	F	A	0.5524
210	L	A	0.0000
211	Y	A	-0.0197
212	N	A	-0.5982
213	R	A	-1.9194

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	-0.7333	2.8928
4.5	-0.7873	2.7155
5.0	-0.853	2.4585
5.5	-0.9152	2.1618
6.0	-0.9591	1.8725
6.5	-0.9769	1.6373
7.0	-0.9733	1.4886
7.5	-0.9588	1.4175
8.0	-0.9399	1.3903
8.5	-0.9169	1.3811
9.0	-0.8879	1.3781