Project name: 358e993aa10b7e0 [mutate: LN88A, VT89A, YT25A]

Chain sequence(s)	A: PHLLGYSEKICQIDRLIHVSSWLRNHSQFQGYVGQRGGRSQVSYYPAENSYSRWSGLLSPCDADWLGMLVVKKAKGSDMIVPGPSYKGKVFFERPTFDGYVGWGCSSGKSRTESGELCSSDSGTSSGLLPSDRVLWIGDVACQ
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	LN88A,VT89A,YT25A
Energy difference between WT (input) and mutated protein (by FoldX)	1.16232 kcal/mol CAUTION: Your mutation/s can destabilize the protein structure

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:00:43)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ef1d93ca61903c8/tmp/folded.pdb                (00:01:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:35)

• Minimal score value: -2.8349
• Maximal score value: 1.1719
• Average score: -0.6711
• Total score value: -95.9686

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
20	P	A	-0.4206
21	H	A	-0.6766
22	L	A	0.3615
23	L	A	1.1719
24	G	A	0.3415
25	T	A	0.3086	mutated: YT25A
26	S	A	0.0151
27	E	A	-0.5281
28	K	A	0.1524
29	I	A	0.7801
30	C	A	-0.0496
31	Q	A	-0.7859
32	I	A	0.0000
33	D	A	-2.3117
34	R	A	-2.7628
35	L	A	0.0000
36	I	A	-0.2869
37	H	A	0.0000
38	V	A	0.0000
39	S	A	0.0000
40	S	A	-0.3840
41	W	A	-0.5190
42	L	A	0.0000
43	R	A	-2.2944
44	N	A	-2.5184
45	H	A	-2.3644
46	S	A	-1.8167
47	Q	A	-2.4036
48	F	A	-1.5578
49	Q	A	-1.6890
50	G	A	-0.1978
51	Y	A	1.0631
52	V	A	0.0000
53	G	A	-1.2979
54	Q	A	-1.3640
55	R	A	-2.4590
56	G	A	-2.2564
57	G	A	-2.3795
58	R	A	-2.3379
59	S	A	-1.6508
60	Q	A	-2.1639
61	V	A	0.0000
62	S	A	-0.7133
63	Y	A	-0.1222
64	Y	A	0.6594
65	P	A	-0.3710
66	A	A	-0.6971
67	E	A	-2.0139
68	N	A	-1.4966
69	S	A	-0.8283
70	Y	A	0.2800
71	S	A	-0.7873
72	R	A	-1.5034
73	W	A	0.1859
74	S	A	-0.2942
75	G	A	-0.1059
76	L	A	0.4181
77	L	A	0.2269
78	S	A	-0.0461
79	P	A	0.0113
80	C	A	0.2190
81	D	A	0.0000
82	A	A	0.0000
83	D	A	-0.4642
84	W	A	0.0595
85	L	A	0.3825
86	G	A	-0.3456
87	M	A	-0.3607
88	N	A	-1.2237	mutated: LN88A
89	T	A	-1.0570	mutated: VT89A
90	V	A	-0.8680
91	K	A	-2.3135
92	K	A	-2.4288
93	A	A	-1.4293
94	K	A	-1.3229
95	G	A	-0.8619
96	S	A	-0.4526
97	D	A	0.0754
98	M	A	0.8925
99	I	A	0.7978
100	V	A	1.1011
101	P	A	0.2454
102	G	A	0.2044
103	P	A	-0.2443
104	S	A	-1.2213
105	Y	A	0.0000
106	K	A	-2.7870
107	G	A	-2.1661
108	K	A	-1.7797
109	V	A	0.0000
110	F	A	0.0000
111	F	A	0.0000
112	E	A	-0.1497
113	R	A	-0.1714
114	P	A	0.1420
115	T	A	0.3121
116	F	A	1.1023
117	D	A	-0.9697
118	G	A	-0.5905
119	Y	A	-0.4611
120	V	A	0.0000
121	G	A	0.0000
122	W	A	-0.3173
123	G	A	-0.3187
124	C	A	-0.3331
125	S	A	-0.9345
126	S	A	-1.3040
127	G	A	-1.4526
128	K	A	-1.6627
129	S	A	0.0000
130	R	A	-1.7186
131	T	A	-2.1070
132	E	A	-2.8349
133	S	A	-1.7631
134	G	A	-1.3423
135	E	A	-1.2400
136	L	A	0.3116
137	C	A	-0.2247
138	S	A	-1.1349
139	S	A	-1.5482
140	D	A	-2.5445
141	S	A	-1.6137
142	G	A	-1.4771
143	T	A	-1.1588
144	S	A	-1.0079
145	S	A	-0.3541
146	G	A	-0.1861
147	L	A	0.6885
148	L	A	0.0000
149	P	A	-1.0792
150	S	A	0.0000
151	D	A	-2.4838
152	R	A	-1.8896
153	V	A	0.0000
154	L	A	0.0000
155	W	A	0.0000
156	I	A	0.2046
157	G	A	-0.4763
158	D	A	-1.0474
159	V	A	0.0742
160	A	A	0.0766
161	C	A	-0.1881
162	Q	A	-0.9657

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 partially or entirely disordered. Average score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.5145	4.484
4.5	-0.5831	4.3181
5.0	-0.6624	4.123
5.5	-0.7399	3.9161
6.0	-0.8033	3.7052
6.5	-0.8449	3.4932
7.0	-0.8666	3.2816
7.5	-0.8763	3.0722
8.0	-0.8782	2.8699
8.5	-0.8707	2.6871
9.0	-0.8505	2.5461