Project name: cf8c5a813b9027b [mutate: YH25A, FY116A, VM100A, VM89A, LM88A] [mutate: MT88A]

Chain sequence(s)	A: PHLLGHSEKICQIDRLIHVSSWLRNHSQFQGYVGQRGGRSQVSYYPAENSYSRWSGLLSPCDADWLGMMMVKKAKGSDMIMPGPSYKGKVFFERPTYDGYVGWGCSSGKSRTESGELCSSDSGTSSGLLPSDRVLWIGDVACQ
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	MT88A
Energy difference between WT (input) and mutated protein (by FoldX)	0.438622 kcal/mol

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                                                       (00:00:54)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/11d77e74c3fc079/tmp/folded.pdb                (00:01:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:33)

• Minimal score value: -2.8369
• Maximal score value: 1.0703
• Average score: -0.7047
• Total score value: -100.7748

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	-0.1921
25	H	A	-0.7574
26	S	A	-0.6014
27	E	A	-0.9871
28	K	A	-0.4325
29	I	A	0.0494
30	C	A	-0.4077
31	Q	A	-1.0420
32	I	A	0.0000
33	D	A	-2.4157
34	R	A	-2.8216
35	L	A	0.0000
36	I	A	-0.3019
37	H	A	0.0000
38	V	A	0.0000
39	S	A	0.0000
40	S	A	-0.4293
41	W	A	-0.6829
42	L	A	-1.2588
43	R	A	-2.2869
44	N	A	-2.5344
45	H	A	-2.3710
46	S	A	-1.8166
47	Q	A	-2.3955
48	F	A	-1.5423
49	Q	A	-1.6686
50	G	A	-0.1888
51	Y	A	1.0703
52	V	A	0.0000
53	G	A	-1.3094
54	Q	A	-1.3806
55	R	A	-2.4678
56	G	A	-2.2624
57	G	A	-2.3834
58	R	A	-2.3398
59	S	A	-1.6515
60	Q	A	-2.1649
61	V	A	0.0000
62	S	A	-0.7755
63	Y	A	-0.2600
64	Y	A	0.3924
65	P	A	-0.5029
66	A	A	-0.7875
67	E	A	-2.0482
68	N	A	-1.5324
69	S	A	-0.8314
70	Y	A	0.2733
71	S	A	-0.7909
72	R	A	-1.5067
73	W	A	0.1825
74	S	A	-0.2968
75	G	A	-0.1088
76	L	A	0.4171
77	L	A	0.2500
78	S	A	-0.0048
79	P	A	0.2284
80	C	A	0.0000
81	D	A	0.0000
82	A	A	0.0000
83	D	A	0.5273
84	W	A	0.4524
85	L	A	0.3381
86	G	A	0.2092
87	M	A	0.6350
88	T	A	0.5530	mutated: MT88A
89	M	A	0.6011
90	V	A	-0.3022
91	K	A	-2.3540
92	K	A	-2.5283
93	A	A	-1.5320
94	K	A	-1.3165
95	G	A	-0.8242
96	S	A	-0.4334
97	D	A	0.0216
98	M	A	0.7640
99	I	A	0.5775
100	M	A	0.5335
101	P	A	-0.0324
102	G	A	-0.0233
103	P	A	-0.3893
104	S	A	-1.2521
105	Y	A	0.0000
106	K	A	-2.7902
107	G	A	-2.1690
108	K	A	-1.7938
109	V	A	0.0000
110	F	A	0.0000
111	F	A	0.0000
112	E	A	0.0000
113	R	A	-0.0592
114	P	A	0.0443
115	T	A	0.0298
116	Y	A	0.4513
117	D	A	-1.3622
118	G	A	-0.6263
119	Y	A	-0.3948
120	V	A	0.0000
121	G	A	-0.7231
122	W	A	-0.3399
123	G	A	-0.3749
124	C	A	-0.3531
125	S	A	-0.9294
126	S	A	-1.3111
127	G	A	-1.4514
128	K	A	-1.6726
129	S	A	0.0000
130	R	A	-1.7420
131	T	A	-2.1121
132	E	A	-2.8369
133	S	A	-1.7597
134	G	A	-1.4027
135	E	A	-1.2369
136	L	A	0.3093
137	C	A	-0.2381
138	S	A	-1.1374
139	S	A	-1.5492
140	D	A	-2.5453
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	-0.2071
147	L	A	0.6441
148	L	A	0.0000
149	P	A	-1.0928
150	S	A	0.0000
151	D	A	-2.4851
152	R	A	-1.8918
153	V	A	0.0000
154	L	A	0.0000
155	W	A	0.0000
156	I	A	0.1043
157	G	A	-0.5176
158	D	A	-1.0910
159	V	A	0.0895
160	A	A	0.0862
161	C	A	-0.1398
162	Q	A	-0.9637

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	-0.6577	2.1262
4.5	-0.7198	2.1262
5.0	-0.79	2.1262
5.5	-0.8562	2.1262
6.0	-0.9088	2.1262
6.5	-0.9426	2.1262
7.0	-0.9586	2.1262
7.5	-0.9633	2.1262
8.0	-0.9609	2.1262
8.5	-0.9497	2.1262
9.0	-0.9269	2.1262