Project name: 9f1086accb22bb [mutate: LT88A, VM89A, YH25A, VM100A, FY116A]

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	LT88A,VM89A,YH25A,VM100A,FY116A
Energy difference between WT (input) and mutated protein (by FoldX)	0.470048 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 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                                                       (00:00:41)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:19)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9b158726fec053f/tmp/folded.pdb                (00:01:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:52)

• Minimal score value: -2.8349
• Maximal score value: 1.0631
• Average score: -0.6931
• Total score value: -99.1158

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	-0.4476
21	H	A	-0.7207
22	L	A	0.1235
23	L	A	0.8993
24	G	A	-0.1959
25	H	A	-0.7593	mutated: YH25A
26	S	A	-0.6094
27	E	A	-0.9952
28	K	A	-0.4372
29	I	A	0.0329
30	C	A	-0.4182
31	Q	A	-1.0478
32	I	A	0.0000
33	D	A	-2.4188
34	R	A	-2.8200
35	L	A	0.0000
36	I	A	-0.2840
37	H	A	0.0000
38	V	A	0.0000
39	S	A	0.0000
40	S	A	-0.3826
41	W	A	-0.5032
42	L	A	0.0000
43	R	A	-2.2928
44	N	A	-2.5165
45	H	A	-2.3629
46	S	A	-1.8155
47	Q	A	-2.4029
48	F	A	-1.5571
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	-0.7757
63	Y	A	-0.2563
64	Y	A	0.3990
65	P	A	-0.4987
66	A	A	-0.7844
67	E	A	-2.0470
68	N	A	-1.5269
69	S	A	-0.8265
70	Y	A	0.2832
71	S	A	-0.7855
72	R	A	-1.5034
73	W	A	0.1859
74	S	A	-0.2942
75	G	A	-0.1059
76	L	A	0.4201
77	L	A	0.2238
78	S	A	-0.0358
79	P	A	0.1429
80	C	A	0.3525
81	D	A	0.0000
82	A	A	0.0000
83	D	A	0.1803
84	W	A	0.3416
85	L	A	0.2330
86	G	A	0.0654
87	M	A	0.4755
88	T	A	0.5312	mutated: LT88A
89	M	A	0.7024	mutated: VM89A
90	V	A	0.0687
91	K	A	-1.8570
92	K	A	-2.3307
93	A	A	-1.5468
94	K	A	-1.5727
95	G	A	-0.9885
96	S	A	-0.5412
97	D	A	-0.0905
98	M	A	0.6937
99	I	A	0.4859
100	M	A	0.4577	mutated: VM100A
101	P	A	-0.0605
102	G	A	-0.0440
103	P	A	-0.3961
104	S	A	-1.2521
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	-0.1711
113	R	A	-0.2870
114	P	A	-0.0188
115	T	A	-0.0195
116	Y	A	0.4644	mutated: FY116A
117	D	A	-1.2887
118	G	A	-0.4691
119	Y	A	-0.2835
120	V	A	0.0000
121	G	A	0.0000
122	W	A	-0.3464
123	G	A	-0.3197
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	-1.7623
134	G	A	-1.4091
135	E	A	-1.2395
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	-0.0008
157	G	A	-0.5636
158	D	A	-1.0860
159	V	A	0.0812
160	A	A	0.0836
161	C	A	-0.1844
162	Q	A	-0.9702

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	-0.6236	2.092
4.5	-0.6898	2.092
5.0	-0.765	2.092
5.5	-0.8366	2.092
6.0	-0.8947	2.092
6.5	-0.9338	2.092
7.0	-0.9548	2.092
7.5	-0.9639	2.092
8.0	-0.9652	2.092
8.5	-0.957	2.092
9.0	-0.9363	2.092