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

Chain sequence(s)	A: MYSEKICQIDRLIHFSSWLRNHSQFQGYVGQRGGRSQVSRYPAENSYSRSSGLLSPLQADWLGGPVVKKAKGSDMIVPGPSYKGKVFFWRPTYDGYVGWGCSSGKSRTESGELCSSDSGLSSGLLPADRVLEIGDVACQPMTPT
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	MG1A
Energy difference between WT (input) and mutated protein (by FoldX)	0.306281 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                                                       (00:00:37)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:51)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5b04a8085bee97f/tmp/folded.pdb                (00:00:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:23)

• Minimal score value: -3.2575
• Maximal score value: 0.9944
• Average score: -0.7304
• Total score value: -105.1827

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	-0.5552	mutated: MG1A
2	Y	A	0.4674
3	S	A	-0.4637
4	E	A	-1.8323
5	K	A	-1.1300
6	I	A	-0.4480
7	C	A	-1.0604
8	Q	A	-1.3835
9	I	A	0.0000
10	D	A	-2.7132
11	R	A	-2.8403
12	L	A	0.0000
13	I	A	-0.3183
14	H	A	0.0000
15	F	A	0.0000
16	S	A	0.0000
17	S	A	-0.9294
18	W	A	0.0000
19	L	A	0.0000
20	R	A	-3.2575
21	N	A	-2.9359
22	H	A	-2.3537
23	S	A	-2.0713
24	Q	A	-2.5948
25	F	A	0.0000
26	Q	A	-2.0247
27	G	A	-0.5851
28	Y	A	0.3595
29	V	A	0.0000
30	G	A	-1.6759
31	Q	A	-1.6447
32	R	A	-2.4868
33	G	A	-2.3945
34	G	A	-2.6100
35	R	A	-2.2324
36	S	A	-1.8752
37	Q	A	-1.9961
38	V	A	-1.2326
39	S	A	-0.9239
40	R	A	-0.8016
41	Y	A	-0.2923
42	P	A	-0.6946
43	A	A	-0.9156
44	E	A	-2.0479
45	N	A	0.0000
46	S	A	-0.9169
47	Y	A	-0.4121
48	S	A	-1.3485
49	R	A	-2.0597
50	S	A	-0.9792
51	S	A	-1.0513
52	G	A	-0.5873
53	L	A	-0.1730
54	L	A	0.1322
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	0.1201
61	W	A	0.3236
62	L	A	0.3833
63	G	A	-0.2438
64	G	A	-0.3503
65	P	A	0.2358
66	V	A	0.9944
67	V	A	0.0000
68	K	A	-1.5652
69	K	A	-2.6213
70	A	A	-2.0199
71	K	A	-2.5253
72	G	A	-1.4995
73	S	A	-0.8864
74	D	A	-0.8077
75	M	A	0.4329
76	I	A	0.2619
77	V	A	0.3922
78	P	A	-0.3760
79	G	A	-0.4875
80	P	A	0.0000
81	S	A	-1.4041
82	Y	A	0.0000
83	K	A	-2.5381
84	G	A	-1.8851
85	K	A	-1.5488
86	V	A	0.0000
87	F	A	0.0000
88	F	A	0.0000
89	W	A	0.0000
90	R	A	0.0618
91	P	A	-0.1188
92	T	A	0.0591
93	Y	A	0.4277
94	D	A	-1.1935
95	G	A	-0.4366
96	Y	A	-0.2773
97	V	A	0.0000
98	G	A	0.0000
99	W	A	0.0000
100	G	A	-1.0689
101	C	A	0.0000
102	S	A	-1.4260
103	S	A	-1.4850
104	G	A	-1.1872
105	K	A	-1.1449
106	S	A	0.0000
107	R	A	0.0000
108	T	A	-1.7520
109	E	A	-2.7563
110	S	A	-1.6590
111	G	A	0.0000
112	E	A	-1.2422
113	L	A	0.1232
114	C	A	-0.3612
115	S	A	-0.6128
116	S	A	-0.8155
117	D	A	-1.1130
118	S	A	-0.9380
119	G	A	-0.8537
120	L	A	0.0000
121	S	A	-0.6630
122	S	A	-0.2390
123	G	A	-0.0976
124	L	A	0.5218
125	L	A	0.0000
126	P	A	-1.1079
127	A	A	0.0000
128	D	A	-2.1959
129	R	A	-1.5469
130	V	A	0.0000
131	L	A	0.0000
132	E	A	0.0000
133	I	A	0.0000
134	G	A	-0.4666
135	D	A	-0.7634
136	V	A	0.0537
137	A	A	-0.0399
138	C	A	-0.3786
139	Q	A	-1.0140
140	P	A	-0.4238
141	M	A	0.4619
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	-0.6762	2.5842
4.5	-0.7345	2.5842
5.0	-0.8023	2.5842
5.5	-0.8685	2.5842
6.0	-0.9216	2.5842
6.5	-0.9521	2.5842
7.0	-0.96	2.5842
7.5	-0.9534	2.5842
8.0	-0.9385	2.5842
8.5	-0.9165	2.5842
9.0	-0.8861	2.5842