Project name: f003a92d0e7e67 [mutate: LT88A, MK87A, YY25A, LN23A]

Chain sequence(s)	A: DSGPIICAGPIHSNKSADIPHLLGYSEKICQIDRLIHVSSWLRNHSQFQGYVGQRGGRSQVSYYPAENSYSRWSGLLSPCDADWLGMLVVKKAKGSDMIVPGPSYKGKVFFERPTFDGYVGWGCGSGKSRTESGELCSSDSGTSSGLLPSDRVLWIG
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	LT88A,LN23A,MK87A,YY25A
Energy difference between WT (input) and mutated protein (by FoldX)	1.43182 kcal/mol CAUTION: Your mutation/s can destabilize the protein structure

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                                                       (00:01:31)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:24)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9896359f89f70e7/tmp/folded.pdb                (00:02:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:30)

• Minimal score value: -2.9394
• Maximal score value: 1.9445
• Average score: -0.612
• Total score value: -96.0775

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	D	A	-1.9430
2	S	A	-1.1849
3	G	A	-0.6599
4	P	A	-0.0141
5	I	A	1.2407
6	I	A	1.9445
7	C	A	1.1506
8	A	A	0.1995
9	G	A	-0.7604
10	P	A	0.0000
11	I	A	0.3639
12	H	A	-0.6137
13	S	A	-1.0616
14	N	A	-2.3360
15	K	A	-2.5780
16	S	A	-2.1395
17	A	A	-2.0410
18	D	A	-2.3429
19	I	A	0.0000
20	P	A	-1.1734
21	H	A	-1.4045
22	L	A	-0.7005
23	N	A	-1.2318	mutated: LN23A
24	G	A	-0.4643
25	Y	A	0.6993	mutated: YY25A
26	S	A	0.0566
27	E	A	-0.7641
28	K	A	-0.4267
29	I	A	0.6150
30	C	A	0.5815
31	Q	A	0.0000
32	I	A	0.0000
33	D	A	0.0000
34	R	A	-0.4924
35	L	A	0.0000
36	I	A	0.0000
37	H	A	0.0000
38	V	A	0.0000
39	S	A	0.0000
40	S	A	0.0000
41	W	A	0.0000
42	L	A	0.0000
43	R	A	-2.2235
44	N	A	-2.0340
45	H	A	-1.9941
46	S	A	-1.6598
47	Q	A	-2.1860
48	F	A	0.0000
49	Q	A	-2.3206
50	G	A	-1.7166
51	Y	A	0.0000
52	V	A	0.0000
53	G	A	0.0000
54	Q	A	-1.1342
55	R	A	-1.8050
56	G	A	-1.7126
57	G	A	0.0000
58	R	A	0.0000
59	S	A	-0.7418
60	Q	A	-1.8941
61	V	A	0.0000
62	S	A	-0.3747
63	Y	A	0.3847
64	Y	A	0.7724
65	P	A	-0.1818
66	A	A	-0.8549
67	E	A	-2.4066
68	N	A	-2.1500
69	S	A	-0.8578
70	Y	A	0.3343
71	S	A	-0.6607
72	R	A	-1.8971
73	W	A	0.0407
74	S	A	-0.0063
75	G	A	0.3051
76	L	A	0.8251
77	L	A	0.8795
78	S	A	0.2655
79	P	A	0.0432
80	C	A	0.0000
81	D	A	0.0000
82	A	A	0.0000
83	D	A	-0.6614
84	W	A	-0.2894
85	L	A	-0.0930
86	G	A	-1.0177
87	K	A	-1.6794	mutated: MK87A
88	T	A	-0.6449	mutated: LT88A
89	V	A	-0.0465
90	V	A	0.0000
91	K	A	-2.4824
92	K	A	-2.9394
93	A	A	-2.1912
94	K	A	-2.6235
95	G	A	-1.7216
96	S	A	-0.8551
97	D	A	-0.9075
98	M	A	0.4039
99	I	A	0.2822
100	V	A	0.4471
101	P	A	-0.1788
102	G	A	-0.0932
103	P	A	-0.4679
104	S	A	-1.3643
105	Y	A	0.0000
106	K	A	-2.8003
107	G	A	-2.0076
108	K	A	-1.6148
109	V	A	0.0000
110	F	A	0.0000
111	F	A	0.0000
112	E	A	0.0000
113	R	A	-0.2033
114	P	A	-0.0530
115	T	A	0.2915
116	F	A	1.0655
117	D	A	-0.8357
118	G	A	-0.3807
119	Y	A	-0.3567
120	V	A	0.0000
121	G	A	0.0000
122	W	A	0.0000
123	G	A	-0.4753
124	C	A	0.0000
125	G	A	-1.1375
126	S	A	-1.3527
127	G	A	-1.2163
128	K	A	-1.3058
129	S	A	0.0000
130	R	A	0.0000
131	T	A	-1.7501
132	E	A	-2.8833
133	S	A	-1.6136
134	G	A	0.0000
135	E	A	-1.1432
136	L	A	0.4171
137	C	A	-0.1651
138	S	A	-0.7664
139	S	A	-0.9852
140	D	A	-1.3962
141	S	A	-1.0405
142	G	A	-0.9514
143	T	A	0.0000
144	S	A	-0.8650
145	S	A	-0.7027
146	G	A	-1.0368
147	L	A	-0.4663
148	L	A	0.0000
149	P	A	-1.3392
150	S	A	0.0000
151	D	A	-2.2579
152	R	A	-1.5184
153	V	A	0.0000
154	L	A	0.0000
155	W	A	0.0000
156	I	A	0.2789
157	G	A	0.0573

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	-0.4736	4.5555
4.5	-0.5213	4.4021
5.0	-0.5769	4.2127
5.5	-0.6295	4.0077
6.0	-0.6682	3.7973
6.5	-0.6844	3.5852
7.0	-0.6775	3.4965
7.5	-0.6541	3.4934
8.0	-0.6206	3.4923
8.5	-0.5788	3.492
9.0	-0.5288	3.4919