Project name: ec006ea2f8a0507 [mutate: LA16A, MA22A]

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	MA22A,LA16A
Energy difference between WT (input) and mutated protein (by FoldX)	0.926934 kcal/mol

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:12)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:12)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:12)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:12)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:13)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:13)
[INFO]       FoldX:    Building mutant model                                                       (00:01:41)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:51)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/52fb59ed33f422b/tmp/folded.pdb                (00:01:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:15)

• Minimal score value: -3.1184
• Maximal score value: 1.1292
• Average score: -0.7904
• Total score value: -168.3453

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	-1.6453
13	G	A	-1.8363
14	E	A	-2.3709
15	N	A	-1.5065
16	A	A	-0.6825	mutated: LA16A
17	Y	A	0.2550
18	F	A	-0.7278
19	Q	A	-1.5727
20	G	A	-1.1406
21	A	A	-0.9683
22	A	A	-0.5247	mutated: MA22A
23	A	A	0.2271
24	V	A	0.2982
25	G	A	0.0000
26	F	A	0.2724
27	L	A	0.0000
28	S	A	-1.1524
29	N	A	-2.1415
30	T	A	-0.9708
31	T	A	-1.0524
32	S	A	-0.7945
33	S	A	-0.9825
34	G	A	-1.6872
35	D	A	-2.1648
36	T	A	-1.1120
37	W	A	0.0000
38	I	A	-0.7100
39	D	A	0.0000
40	G	A	-0.5627
41	Y	A	-0.0207
42	R	A	-1.5465
43	S	A	-0.8998
44	M	A	-0.7052
45	N	A	-0.9142
46	A	A	0.0000
47	T	A	-0.7799
48	V	A	0.0000
49	T	A	-1.4404
50	K	A	-2.2585
51	A	A	-1.4751
52	A	A	-0.9814
53	K	A	-1.7563
54	V	A	-1.3510
55	E	A	-2.5141
56	N	A	-2.1405
57	G	A	0.0000
58	F	A	0.0000
59	K	A	-1.0525
60	F	A	0.0000
61	T	A	-0.8000
62	G	A	-1.0219
63	P	A	-1.5740
64	G	A	0.0000
65	S	A	0.0000
66	R	A	-1.2819
67	A	A	0.0000
68	T	A	-0.3142
69	W	A	0.0000
70	P	A	-0.4332
71	V	A	0.0000
72	N	A	0.0000
73	S	A	-0.7319
74	R	A	-1.2841
75	W	A	-0.0732
76	D	A	-0.9658
77	I	A	-0.0096
78	K	A	-1.5726
79	Q	A	-1.2000
80	Y	A	0.0000
81	G	A	-0.3139
82	F	A	0.1092
83	V	A	0.0000
84	D	A	0.0000
85	Y	A	-0.0079
86	N	A	-0.9999
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	-0.4675
93	A	A	0.0000
94	T	A	-1.8681
95	I	A	0.0000
96	H	A	-1.6983
97	Q	A	-1.2007
98	V	A	-0.1837
99	P	A	-0.6738
100	S	A	-1.0473
101	E	A	-1.9320
102	S	A	-0.9305
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	-1.8713
112	G	A	-2.1522
113	N	A	-2.6735
114	K	A	-3.0225
115	R	A	-2.4587
116	T	A	-1.9972
117	K	A	-1.5771
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	-0.6026
126	G	A	-0.7891
127	G	A	0.0000
128	K	A	-0.6175
129	W	A	0.0000
130	E	A	0.0000
131	T	A	0.0000
132	V	A	0.0000
133	Y	A	-0.8414
134	D	A	-1.6380
135	G	A	-1.6239
136	T	A	-1.0581
137	K	A	-0.7304
138	T	A	0.2566
139	V	A	1.1292
140	Q	A	-0.2081
141	G	A	-0.6604
142	G	A	-0.7582
143	T	A	-1.1309
144	W	A	0.0000
145	E	A	-2.8250
146	P	A	-2.1388
147	G	A	-2.4116
148	R	A	-3.1184
149	E	A	-2.9736
150	Y	A	0.0000
151	Q	A	-1.0304
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	-1.4662
158	D	A	-2.1061
159	G	A	0.0000
160	N	A	-0.9638
161	K	A	-0.7681
162	G	A	0.0000
163	F	A	-0.0498
164	V	A	0.0000
165	Y	A	0.0000
166	V	A	0.0000
167	D	A	-1.5569
168	G	A	-1.1342
169	K	A	-1.8651
170	L	A	-0.8794
171	K	A	-0.9774
172	G	A	-1.1058
173	N	A	-1.2962
174	P	A	-0.5063
175	A	A	-0.2064
176	M	A	0.4376
177	L	A	0.0000
178	P	A	-1.0228
179	T	A	-1.3157
180	P	A	-1.4782
181	E	A	-2.5061
182	E	A	-2.4065
183	R	A	0.0000
184	W	A	-0.2687
185	T	A	-0.8839
186	E	A	-0.9512
187	F	A	0.0000
188	S	A	-1.0054
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	-1.9385
196	E	A	-2.6516
197	G	A	-1.8729
198	D	A	-1.9276
199	S	A	-1.4593
200	G	A	-1.1920
201	S	A	0.0000
202	D	A	-0.6817
203	A	A	0.0000
204	T	A	-0.8356
205	L	A	0.0000
206	T	A	-0.9772
207	D	A	-0.6871
208	V	A	0.0000
209	F	A	0.6045
210	L	A	0.0000
211	Y	A	-0.2744
212	N	A	-0.8188
213	R	A	-2.1908

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	-0.6871	2.8623
4.5	-0.7418	2.6818
5.0	-0.8087	2.4132
5.5	-0.873	2.0989
6.0	-0.919	1.7887
6.5	-0.9381	1.5325
7.0	-0.9351	1.3684
7.5	-0.922	1.3328
8.0	-0.9051	1.3181
8.5	-0.8848	1.3087
9.0	-0.8589	1.3902