Project name: 9f1086accb22bb [mutate: LT88A, VM89A, YH25A, VM100A, FY116A] [mutate: YQ51A]

Chain sequence(s)	A: PHLLGHSEKICQIDRLIHVSSWLRNHSQFQGYVGQRGGRSQVSYYPAENSYSRWSGLLSPCDADWLGMTMVKKAKGSDMIMPGPSYKGKVFFERPTYDGYVGWGCSSGKSRTESGELCSSDSGTSSGLLPSDRVLWIGDVACQ
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	YQ51A
Energy difference between WT (input) and mutated protein (by FoldX)	-0.215508 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                                                       (00:00:39)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:48)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/540c6391355533e/tmp/folded.pdb                (00:00:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:20)

• Minimal score value: -2.8374
• Maximal score value: 0.9003
• Average score: -0.7616
• Total score value: -108.9043

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	-0.7200
22	L	A	0.1246
23	L	A	0.9003
24	G	A	-0.1904
25	H	A	-0.7553
26	S	A	-0.5971
27	E	A	-0.9832
28	K	A	-0.4276
29	I	A	0.0608
30	C	A	-0.4017
31	Q	A	-1.0455
32	I	A	0.0000
33	D	A	-2.4188
34	R	A	-2.8298
35	L	A	0.0000
36	I	A	-0.6458
37	H	A	0.0000
38	V	A	0.0000
39	S	A	0.0000
40	S	A	-0.7029
41	W	A	-0.7219
42	L	A	-1.5643
43	R	A	-2.6637
44	N	A	-2.5998
45	H	A	-2.4109
46	S	A	-1.8555
47	Q	A	-2.4418
48	F	A	-1.8137
49	Q	A	-2.0749
50	G	A	-1.1053
51	Q	A	-0.7596	mutated: YQ51A
52	V	A	0.0000
53	G	A	-1.7199
54	Q	A	-1.7201
55	R	A	-2.4675
56	G	A	-2.2619
57	G	A	-2.3864
58	R	A	-2.3431
59	S	A	-1.6515
60	Q	A	-2.1647
61	V	A	0.0000
62	S	A	-0.7732
63	Y	A	-0.2537
64	Y	A	0.4037
65	P	A	-0.4967
66	A	A	-0.7829
67	E	A	-2.0464
68	N	A	-1.5293
69	S	A	-0.8312
70	Y	A	0.2728
71	S	A	-0.7910
72	R	A	-1.5067
73	W	A	0.1825
74	S	A	-0.2967
75	G	A	-0.1086
76	L	A	0.4178
77	L	A	0.2521
78	S	A	-0.0026
79	P	A	0.2180
80	C	A	0.0000
81	D	A	0.0000
82	A	A	0.0000
83	D	A	0.5424
84	W	A	0.4581
85	L	A	0.3364
86	G	A	0.2103
87	M	A	0.6440
88	T	A	0.5631
89	M	A	0.6202
90	V	A	-0.2673
91	K	A	-2.3676
92	K	A	-2.5840
93	A	A	-1.6648
94	K	A	-1.5986
95	G	A	-0.9675
96	S	A	-0.5328
97	D	A	-0.0869
98	M	A	0.7051
99	I	A	0.5273
100	M	A	0.4666
101	P	A	-0.0548
102	G	A	-0.0391
103	P	A	-0.3944
104	S	A	-1.2519
105	Y	A	0.0000
106	K	A	-2.7909
107	G	A	-2.1696
108	K	A	-1.7943
109	V	A	0.0000
110	F	A	0.0000
111	F	A	0.0000
112	E	A	0.0000
113	R	A	-0.2289
114	P	A	-0.0301
115	T	A	-0.0165
116	Y	A	0.4491
117	D	A	-1.3650
118	G	A	-0.6498
119	Y	A	-0.4288
120	V	A	0.0000
121	G	A	-0.7952
122	W	A	-0.4010
123	G	A	-0.3780
124	C	A	-0.3536
125	S	A	-0.9281
126	S	A	-1.3108
127	G	A	-1.4508
128	K	A	-1.6731
129	S	A	0.0000
130	R	A	-1.7443
131	T	A	-2.1131
132	E	A	-2.8374
133	S	A	-1.7607
134	G	A	-1.4077
135	E	A	-1.2372
136	L	A	0.3089
137	C	A	-0.2388
138	S	A	-1.1379
139	S	A	-1.5495
140	D	A	-2.5455
141	S	A	-1.6135
142	G	A	-1.4768
143	T	A	-1.1661
144	S	A	-1.0152
145	S	A	-0.3673
146	G	A	-0.5162
147	L	A	0.2358
148	L	A	0.0000
149	P	A	-1.3183
150	S	A	0.0000
151	D	A	-2.4848
152	R	A	-1.8918
153	V	A	0.0000
154	L	A	0.0000
155	W	A	0.0000
156	I	A	0.0509
157	G	A	-0.5426
158	D	A	-1.0881
159	V	A	0.0837
160	A	A	0.0873
161	C	A	-0.1302
162	Q	A	-0.9577

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	-0.7153	2.1009
4.5	-0.7776	2.1009
5.0	-0.8477	2.1009
5.5	-0.9131	2.1009
6.0	-0.9645	2.1009
6.5	-0.9966	2.1009
7.0	-1.011	2.1009
7.5	-1.0143	2.1009
8.0	-1.0105	2.1009
8.5	-0.9981	2.1009
9.0	-0.9741	2.1009