Project name: des9 [mutate: VR66A, LN124A]

Chain sequence(s)	A: GYSEKICQIDRLDHVTSWLRNHTQFQGYVGQRGGRSQVSYYPAENSYSRWSGLLSPCDADWLGMLVVKKAKDSDMIVPGPSYKGKVFFERPTFDGYVAWGCSSGKSRTESGEFCSSDSAVSSGLLPSDRVLWIGDVACQP
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	VR66A,LN124A
Energy difference between WT (input) and mutated protein (by FoldX)	-2.03694 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 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                                          (00:01:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8edb15e0a49f2ff/tmp/folded.pdb                (00:01:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:32)

• Minimal score value: -3.2468
• Maximal score value: 1.0503
• Average score: -0.7817
• Total score value: -109.4334

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	-0.5716
2	Y	A	0.3861
3	S	A	-0.5804
4	E	A	-1.9291
5	K	A	-1.4302
6	I	A	-0.8402
7	C	A	-1.3298
8	Q	A	-1.9242
9	I	A	0.0000
10	D	A	-2.8699
11	R	A	-3.2468
12	L	A	0.0000
13	D	A	-1.5823
14	H	A	0.0000
15	V	A	0.0000
16	T	A	0.0000
17	S	A	-1.1807
18	W	A	0.0000
19	L	A	0.0000
20	R	A	-2.7610
21	N	A	-2.5704
22	H	A	-2.1275
23	T	A	-1.8765
24	Q	A	-2.2530
25	F	A	0.0000
26	Q	A	-2.2040
27	G	A	-1.3985
28	Y	A	-1.1195
29	V	A	0.0000
30	G	A	0.0000
31	Q	A	-2.3099
32	R	A	-2.6885
33	G	A	-2.4054
34	G	A	-2.7398
35	R	A	0.0000
36	S	A	-1.7952
37	Q	A	-2.1200
38	V	A	0.0000
39	S	A	-0.9045
40	Y	A	-0.5227
41	Y	A	-0.0975
42	P	A	-0.5861
43	A	A	-0.7711
44	E	A	-1.9858
45	N	A	0.0000
46	S	A	-0.7734
47	Y	A	-0.1837
48	S	A	-0.9333
49	R	A	-1.4974
50	W	A	0.1492
51	S	A	-0.4694
52	G	A	-0.4631
53	L	A	0.0508
54	L	A	0.1499
55	S	A	0.0000
56	P	A	0.0000
57	C	A	0.0000
58	D	A	0.0000
59	A	A	0.0000
60	D	A	-0.6907
61	W	A	-0.0664
62	L	A	0.2366
63	G	A	-0.3721
64	M	A	-0.1639
65	L	A	-0.6848
66	R	A	-2.2264	mutated: VR66A
67	V	A	0.0000
68	K	A	-2.7965
69	K	A	-2.5812
70	A	A	0.0000
71	K	A	-3.0480
72	D	A	-2.9059
73	S	A	-1.5274
74	D	A	-1.1158
75	M	A	0.2015
76	I	A	0.1145
77	V	A	0.4157
78	P	A	-0.1859
79	G	A	-0.4734
80	P	A	0.0000
81	S	A	-1.2019
82	Y	A	0.0000
83	K	A	-2.6313
84	G	A	-1.7432
85	K	A	0.0000
86	V	A	0.0000
87	F	A	0.0000
88	F	A	0.0000
89	E	A	0.0000
90	R	A	-0.0136
91	P	A	-0.0359
92	T	A	0.3647
93	F	A	1.0503
94	D	A	-0.8708
95	G	A	-0.9120
96	Y	A	-0.8686
97	V	A	0.0000
98	A	A	0.0000
99	W	A	0.0000
100	G	A	0.0000
101	C	A	0.0000
102	S	A	-1.3355
103	S	A	-1.3563
104	G	A	-1.1782
105	K	A	-0.8983
106	S	A	0.0000
107	R	A	0.0000
108	T	A	-1.6080
109	E	A	-2.6976
110	S	A	-1.6382
111	G	A	0.0000
112	E	A	-1.3754
113	F	A	0.5735
114	C	A	-0.0206
115	S	A	-0.4163
116	S	A	-0.8508
117	D	A	-0.9087
118	S	A	-0.6817
119	A	A	-0.5545
120	V	A	0.0000
121	S	A	-0.9300
122	S	A	-0.8145
123	G	A	-1.2495
124	N	A	-1.7751	mutated: LN124A
125	L	A	0.0000
126	P	A	-1.6846
127	S	A	0.0000
128	D	A	-2.3267
129	R	A	-1.5330
130	V	A	0.0000
131	L	A	0.0000
132	W	A	0.0000
133	I	A	0.0000
134	G	A	-0.2800
135	D	A	-0.8335
136	V	A	-0.1029
137	A	A	0.0041
138	C	A	0.0000
139	Q	A	-1.1779
140	P	A	-0.7444

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	-0.6497	4.5031
4.5	-0.7157	4.3777
5.0	-0.7931	4.2041
5.5	-0.8704	4.0056
6.0	-0.9358	3.7975
6.5	-0.9797	3.5863
7.0	-1.0016	3.3743
7.5	-1.0089	3.1629
8.0	-1.0076	2.9544
8.5	-0.9974	2.7547
9.0	-0.9767	2.5782