Project name: design6 [mutate: IT144A, FY93A] [mutate: MG1A] [mutate: VT66A]

Chain sequence(s)	A: GYSEKICQIDRLIHFSSWLRNHSQFQGYVGQRGGRSQVSRYPAENSYSRSSGLLSPLQADWLGGPVVKKAKGSDMIVPGPSYKGKVFFWRPTYDGYVGWGCSSGKSRTESGELCSSDSGLSSGLLPADRVLEIGDVACQPMTPT
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	VT66A
Energy difference between WT (input) and mutated protein (by FoldX)	0.163648 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 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                                                       (00:00:38)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:48)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6d2f119fa8d540b/tmp/folded.pdb                (00:00:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:20)

• Minimal score value: -3.2569
• Maximal score value: 0.5181
• Average score: -0.7753
• Total score value: -111.6408

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	G	A	-0.5577
2	Y	A	0.4643
3	S	A	-0.4673
4	E	A	-1.8340
5	K	A	-1.1379
6	I	A	-0.4452
7	C	A	-1.0523
8	Q	A	-1.3793
9	I	A	0.0000
10	D	A	-2.6801
11	R	A	-2.8257
12	L	A	0.0000
13	I	A	-0.3184
14	H	A	0.0000
15	F	A	0.0000
16	S	A	0.0000
17	S	A	-0.9316
18	W	A	0.0000
19	L	A	0.0000
20	R	A	-3.2569
21	N	A	-2.9360
22	H	A	-2.3771
23	S	A	-2.0707
24	Q	A	-2.5943
25	F	A	0.0000
26	Q	A	-2.0241
27	G	A	-0.5847
28	Y	A	0.3611
29	V	A	0.0000
30	G	A	-1.6723
31	Q	A	-1.6471
32	R	A	-2.4882
33	G	A	-2.3904
34	G	A	-2.6001
35	R	A	-2.2200
36	S	A	-1.8685
37	Q	A	-1.9958
38	V	A	-1.2316
39	S	A	-0.9229
40	R	A	-0.8000
41	Y	A	-0.2893
42	P	A	-0.6930
43	A	A	-0.9146
44	E	A	-2.0474
45	N	A	0.0000
46	S	A	-0.9169
47	Y	A	-0.4112
48	S	A	-1.3477
49	R	A	-2.0592
50	S	A	-0.9781
51	S	A	-1.0453
52	G	A	-0.5856
53	L	A	-0.1693
54	L	A	0.1370
55	S	A	0.0000
56	P	A	0.0000
57	L	A	0.0000
58	Q	A	0.0000
59	A	A	0.0000
60	D	A	-0.5345
61	W	A	0.0488
62	L	A	0.2123
63	G	A	-0.5329
64	G	A	-0.7454
65	P	A	-0.6430
66	T	A	-0.8817	mutated: VT66A
67	V	A	0.0000
68	K	A	-2.2874
69	K	A	-2.9271
70	A	A	-2.0682
71	K	A	-2.5489
72	G	A	-1.4981
73	S	A	-0.8842
74	D	A	-0.8029
75	M	A	0.4362
76	I	A	0.2649
77	V	A	0.3962
78	P	A	-0.3792
79	G	A	-0.4863
80	P	A	0.0000
81	S	A	-1.4171
82	Y	A	0.0000
83	K	A	-2.5591
84	G	A	-1.8940
85	K	A	-1.5546
86	V	A	0.0000
87	F	A	0.0000
88	F	A	0.0000
89	W	A	0.0000
90	R	A	0.0654
91	P	A	-0.1177
92	T	A	0.0603
93	Y	A	0.4276
94	D	A	-1.1936
95	G	A	-0.7959
96	Y	A	-0.7375
97	V	A	0.0000
98	G	A	0.0000
99	W	A	0.0000
100	G	A	-1.0674
101	C	A	0.0000
102	S	A	-1.4236
103	S	A	-1.4828
104	G	A	-1.1849
105	K	A	-1.1406
106	S	A	0.0000
107	R	A	0.0000
108	T	A	-1.7741
109	E	A	-2.8023
110	S	A	-1.6802
111	G	A	0.0000
112	E	A	-1.2498
113	L	A	0.1169
114	C	A	-0.3652
115	S	A	-0.6119
116	S	A	-0.8139
117	D	A	-1.1118
118	S	A	-0.9373
119	G	A	-0.8538
120	L	A	0.0000
121	S	A	-0.6632
122	S	A	-0.2400
123	G	A	-0.0987
124	L	A	0.5181
125	L	A	0.0000
126	P	A	-1.1086
127	A	A	0.0000
128	D	A	-2.1962
129	R	A	-1.5481
130	V	A	0.0000
131	L	A	0.0000
132	E	A	0.0000
133	I	A	0.0000
134	G	A	-0.4652
135	D	A	-0.7630
136	V	A	0.0546
137	A	A	-0.0387
138	C	A	-0.3666
139	Q	A	-1.0049
140	P	A	-0.4142
141	M	A	0.4679
142	T	A	0.1190
143	P	A	-0.0589
144	T	A	-0.0684

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	-0.713	2.5842
4.5	-0.7718	2.5842
5.0	-0.8396	2.5842
5.5	-0.9056	2.5842
6.0	-0.9579	2.5842
6.5	-0.9869	2.5842
7.0	-0.993	2.5842
7.5	-0.9846	2.5842
8.0	-0.9682	2.5842
8.5	-0.9448	2.5842
9.0	-0.9132	2.5842