FMO DATABASE

FMODB ID: KG353

Calculation Name: 1YK3-A-Xray372

Preferred Name:

Target Type:

Ligand Name: octyl beta-d-glucopyranoside

ligand 3-letter code: BOG

PDB ID: 1YK3

Chain ID: A

ChEMBL ID:

UniProt ID: P9WK15

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	198
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2357534.774322
FMO2-HF: Nuclear repulsion	2278097.716453
FMO2-HF: Total energy	-79437.057869
FMO2-MP2: Total energy	-79669.341476

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:10:ALA)

Summations of interaction energy for fragment #1(A:10:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
1.133	2.949	0.003	-0.713	-1.104	0.001

Interaction energy analysis for fragmet #1(A:10:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.001

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	12	ASP	-1	-0.867	-0.930	3.886	-1.003	0.479	-0.005	-0.649	-0.827	0.001
4	A	13	ALA	0	-0.019	0.003	3.514	0.737	1.032	0.009	-0.063	-0.241	0.000
5	A	14	LEU	0	0.042	0.026	5.259	0.277	0.316	-0.001	-0.001	-0.036	0.000
6	A	15	VAL	0	-0.011	0.007	8.802	0.226	0.226	0.000	0.000	0.000	0.000
7	A	16	ARG	1	0.949	0.976	10.396	-0.072	-0.072	0.000	0.000	0.000	0.000
8	A	17	LEU	0	0.026	0.012	13.955	0.014	0.014	0.000	0.000	0.000	0.000
9	A	18	ALA	0	-0.008	-0.014	16.869	0.023	0.023	0.000	0.000	0.000	0.000
10	A	19	ARG	1	0.737	0.828	18.857	0.076	0.076	0.000	0.000	0.000	0.000
11	A	20	GLU	-1	-0.884	-0.941	18.382	-0.112	-0.112	0.000	0.000	0.000	0.000
12	A	21	ARG	1	0.778	0.883	21.662	0.022	0.022	0.000	0.000	0.000	0.000
13	A	22	PHE	0	0.027	0.001	18.197	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	23	ASP	-1	-0.848	-0.908	23.986	0.012	0.012	0.000	0.000	0.000	0.000
15	A	24	LEU	0	-0.010	0.004	25.408	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	25	PRO	0	0.076	0.027	28.945	0.004	0.004	0.000	0.000	0.000	0.000
17	A	26	ASP	-1	-0.764	-0.867	31.008	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	27	GLN	0	0.007	0.019	31.692	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	28	VAL	0	0.035	0.014	28.918	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	29	ARG	1	0.795	0.881	25.926	0.004	0.004	0.000	0.000	0.000	0.000
21	A	30	ARG	1	0.816	0.891	27.305	0.036	0.036	0.000	0.000	0.000	0.000
22	A	31	LEU	0	-0.037	0.015	29.054	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	32	ALA	0	0.062	0.025	26.831	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	33	ARG	1	0.911	0.959	21.180	0.246	0.246	0.000	0.000	0.000	0.000
25	A	34	PRO	0	-0.050	-0.008	25.625	0.003	0.003	0.000	0.000	0.000	0.000
26	A	35	PRO	0	0.034	0.014	27.924	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	36	VAL	0	0.010	0.001	27.848	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	37	PRO	0	-0.016	0.004	30.361	0.006	0.006	0.000	0.000	0.000	0.000
29	A	38	SER	0	0.021	0.019	32.885	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	39	LEU	0	-0.037	-0.029	34.824	0.006	0.006	0.000	0.000	0.000	0.000
31	A	40	GLU	-1	-0.877	-0.931	37.306	-0.096	-0.096	0.000	0.000	0.000	0.000
32	A	41	PRO	0	0.040	0.016	40.016	0.000	0.000	0.000	0.000	0.000	0.000
33	A	42	PRO	0	-0.068	-0.031	40.774	0.005	0.005	0.000	0.000	0.000	0.000
34	A	43	TYR	0	-0.043	-0.038	37.110	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	44	GLY	0	0.066	0.036	34.583	0.001	0.001	0.000	0.000	0.000	0.000
36	A	45	LEU	0	-0.061	-0.021	30.770	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	46	ARG	1	0.771	0.834	23.882	0.245	0.245	0.000	0.000	0.000	0.000
38	A	47	VAL	0	0.018	0.009	22.655	0.002	0.002	0.000	0.000	0.000	0.000
39	A	48	ALA	0	-0.013	0.007	21.014	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	49	GLN	0	0.003	-0.014	19.525	-0.037	-0.037	0.000	0.000	0.000	0.000
41	A	50	LEU	0	0.005	-0.001	12.900	0.005	0.005	0.000	0.000	0.000	0.000
42	A	51	THR	0	0.011	-0.009	15.440	-0.077	-0.077	0.000	0.000	0.000	0.000
43	A	52	ASP	-1	-0.755	-0.836	18.212	-0.269	-0.269	0.000	0.000	0.000	0.000
44	A	53	ALA	0	-0.005	0.009	14.777	0.034	0.034	0.000	0.000	0.000	0.000
45	A	54	GLU	-1	-0.863	-0.956	14.550	-0.562	-0.562	0.000	0.000	0.000	0.000
46	A	55	MET	0	-0.029	0.004	17.724	0.043	0.043	0.000	0.000	0.000	0.000
47	A	56	LEU	0	-0.001	-0.006	19.210	0.033	0.033	0.000	0.000	0.000	0.000
48	A	57	ALA	0	0.021	0.029	16.652	0.027	0.027	0.000	0.000	0.000	0.000
49	A	58	GLU	-1	-0.839	-0.880	18.765	-0.135	-0.135	0.000	0.000	0.000	0.000
50	A	59	TRP	0	-0.006	-0.031	21.765	0.023	0.023	0.000	0.000	0.000	0.000
51	A	60	MET	0	-0.031	-0.009	20.890	0.028	0.028	0.000	0.000	0.000	0.000
52	A	61	ASN	0	-0.031	-0.032	18.729	0.034	0.034	0.000	0.000	0.000	0.000
53	A	62	ARG	1	0.755	0.862	22.851	0.160	0.160	0.000	0.000	0.000	0.000
54	A	63	PRO	0	0.014	-0.005	26.632	0.004	0.004	0.000	0.000	0.000	0.000
55	A	64	HIS	0	-0.067	-0.046	28.895	0.010	0.010	0.000	0.000	0.000	0.000
56	A	65	LEU	0	-0.042	-0.016	25.953	0.003	0.003	0.000	0.000	0.000	0.000
57	A	66	ALA	0	0.094	0.051	24.166	0.003	0.003	0.000	0.000	0.000	0.000
58	A	67	ALA	0	-0.017	-0.013	25.156	0.007	0.007	0.000	0.000	0.000	0.000
59	A	68	ALA	0	-0.095	-0.046	27.619	0.008	0.008	0.000	0.000	0.000	0.000
60	A	69	TRP	0	-0.053	-0.036	23.459	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	70	GLU	-1	-0.877	-0.918	22.988	-0.024	-0.024	0.000	0.000	0.000	0.000
62	A	71	TYR	0	-0.015	-0.029	19.535	0.007	0.007	0.000	0.000	0.000	0.000
63	A	72	ASP	-1	-0.888	-0.932	19.343	-0.113	-0.113	0.000	0.000	0.000	0.000
64	A	73	TRP	0	-0.032	-0.007	14.584	0.004	0.004	0.000	0.000	0.000	0.000
65	A	74	PRO	0	0.027	-0.007	12.151	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	75	ALA	0	0.050	0.024	13.653	-0.023	-0.023	0.000	0.000	0.000	0.000
67	A	76	SER	0	0.033	0.018	8.277	0.042	0.042	0.000	0.000	0.000	0.000
68	A	77	ARG	1	0.965	1.002	10.387	0.126	0.126	0.000	0.000	0.000	0.000
69	A	78	TRP	0	0.012	-0.014	11.290	0.021	0.021	0.000	0.000	0.000	0.000
70	A	79	ARG	1	0.846	0.917	10.634	1.145	1.145	0.000	0.000	0.000	0.000
71	A	80	GLN	0	-0.009	-0.007	6.449	0.200	0.200	0.000	0.000	0.000	0.000
72	A	81	HIS	0	-0.056	-0.025	11.046	0.072	0.072	0.000	0.000	0.000	0.000
73	A	82	LEU	0	-0.011	-0.003	14.608	0.054	0.054	0.000	0.000	0.000	0.000
74	A	83	ASN	0	-0.021	-0.028	11.716	0.014	0.014	0.000	0.000	0.000	0.000
75	A	84	ALA	0	0.022	0.002	12.955	0.048	0.048	0.000	0.000	0.000	0.000
76	A	85	GLN	0	-0.055	-0.002	14.445	0.078	0.078	0.000	0.000	0.000	0.000
77	A	86	LEU	0	-0.059	-0.023	17.002	0.033	0.033	0.000	0.000	0.000	0.000
78	A	87	GLU	-1	-0.869	-0.922	13.912	-0.478	-0.478	0.000	0.000	0.000	0.000
79	A	88	GLY	0	0.008	0.023	17.235	0.037	0.037	0.000	0.000	0.000	0.000
80	A	89	THR	0	-0.014	-0.037	19.488	0.004	0.004	0.000	0.000	0.000	0.000
81	A	90	TYR	0	-0.020	-0.030	20.425	0.011	0.011	0.000	0.000	0.000	0.000
82	A	91	SER	0	-0.002	-0.036	21.597	0.019	0.019	0.000	0.000	0.000	0.000
83	A	92	LEU	0	-0.001	0.007	22.318	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	93	PRO	0	0.009	0.023	19.690	0.017	0.017	0.000	0.000	0.000	0.000
85	A	94	LEU	0	-0.017	-0.019	22.872	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	95	ILE	0	-0.002	-0.003	22.962	0.002	0.002	0.000	0.000	0.000	0.000
87	A	96	GLY	0	-0.002	-0.004	26.875	0.008	0.008	0.000	0.000	0.000	0.000
88	A	97	SER	0	-0.026	-0.018	30.563	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	98	TRP	0	0.020	-0.009	32.739	0.010	0.010	0.000	0.000	0.000	0.000
90	A	99	HIS	0	-0.031	-0.014	35.800	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	100	GLY	0	0.024	0.026	35.043	0.002	0.002	0.000	0.000	0.000	0.000
92	A	101	THR	0	-0.065	-0.028	32.170	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	102	ASP	-1	-0.746	-0.862	27.689	-0.196	-0.196	0.000	0.000	0.000	0.000
94	A	103	GLY	0	0.014	-0.011	29.755	0.001	0.001	0.000	0.000	0.000	0.000
95	A	104	GLY	0	-0.031	-0.018	29.081	0.012	0.012	0.000	0.000	0.000	0.000
96	A	105	TYR	0	0.001	-0.008	21.358	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	106	LEU	0	-0.028	-0.024	26.178	0.019	0.019	0.000	0.000	0.000	0.000
98	A	107	GLU	-1	-0.740	-0.837	21.803	-0.174	-0.174	0.000	0.000	0.000	0.000
99	A	108	LEU	0	0.010	0.016	25.661	0.017	0.017	0.000	0.000	0.000	0.000
100	A	109	TYR	0	-0.001	0.002	25.327	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	110	TRP	0	0.030	0.005	26.855	0.013	0.013	0.000	0.000	0.000	0.000
102	A	111	ALA	0	0.006	-0.005	28.043	0.002	0.002	0.000	0.000	0.000	0.000
103	A	112	ALA	0	0.007	-0.002	29.765	0.006	0.006	0.000	0.000	0.000	0.000
104	A	113	LYS	1	0.795	0.901	25.082	0.095	0.095	0.000	0.000	0.000	0.000
105	A	114	ASP	-1	-0.714	-0.800	24.863	-0.062	-0.062	0.000	0.000	0.000	0.000
106	A	115	LEU	0	0.029	0.026	25.066	0.008	0.008	0.000	0.000	0.000	0.000
107	A	116	ILE	0	-0.018	-0.018	27.094	0.007	0.007	0.000	0.000	0.000	0.000
108	A	117	SER	0	-0.029	-0.008	29.373	0.005	0.005	0.000	0.000	0.000	0.000
109	A	118	HIS	0	-0.031	-0.013	27.496	0.004	0.004	0.000	0.000	0.000	0.000
110	A	119	TYR	0	-0.091	-0.067	29.577	0.005	0.005	0.000	0.000	0.000	0.000
111	A	120	TYR	0	-0.065	-0.067	33.553	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	121	ASP	-1	-0.887	-0.938	35.392	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	122	ALA	0	-0.051	-0.025	33.737	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	123	ASP	-1	-0.797	-0.882	35.669	-0.034	-0.034	0.000	0.000	0.000	0.000
115	A	124	PRO	0	-0.064	-0.049	34.107	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	125	TYR	0	-0.008	-0.024	33.299	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	126	ASP	-1	-0.719	-0.828	34.476	-0.043	-0.043	0.000	0.000	0.000	0.000
118	A	127	LEU	0	0.010	0.003	30.616	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	128	GLY	0	-0.005	0.004	30.522	0.009	0.009	0.000	0.000	0.000	0.000
120	A	129	LEU	0	-0.012	-0.004	29.786	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	130	HIS	1	0.770	0.879	25.106	0.102	0.102	0.000	0.000	0.000	0.000
122	A	131	ALA	0	0.029	0.000	28.741	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	132	ALA	0	0.018	0.024	27.171	0.008	0.008	0.000	0.000	0.000	0.000
124	A	133	ILE	0	-0.022	-0.014	29.206	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	134	ALA	0	0.065	0.048	27.736	0.007	0.007	0.000	0.000	0.000	0.000
126	A	135	ASP	-1	-0.846	-0.908	29.194	-0.109	-0.109	0.000	0.000	0.000	0.000
127	A	136	LEU	0	0.005	0.002	31.951	0.007	0.007	0.000	0.000	0.000	0.000
128	A	137	SER	0	0.027	0.002	33.697	0.005	0.005	0.000	0.000	0.000	0.000
129	A	138	LYS	1	0.912	0.944	35.342	0.108	0.108	0.000	0.000	0.000	0.000
130	A	139	VAL	0	0.021	0.023	33.648	0.004	0.004	0.000	0.000	0.000	0.000
131	A	140	ASN	0	-0.028	-0.027	36.915	0.003	0.003	0.000	0.000	0.000	0.000
132	A	141	ARG	1	0.857	0.929	39.947	0.066	0.066	0.000	0.000	0.000	0.000
133	A	142	GLY	0	0.027	0.028	40.827	0.001	0.001	0.000	0.000	0.000	0.000
134	A	143	PHE	0	0.007	0.000	36.046	0.001	0.001	0.000	0.000	0.000	0.000
135	A	144	GLY	0	0.050	0.021	36.717	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	145	PRO	0	0.014	-0.005	37.403	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	146	LEU	0	-0.001	0.031	40.645	0.002	0.002	0.000	0.000	0.000	0.000
138	A	147	LEU	0	0.002	-0.008	36.988	0.000	0.000	0.000	0.000	0.000	0.000
139	A	148	LEU	0	0.024	0.011	34.131	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	149	PRO	0	0.033	0.015	37.648	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	150	ARG	1	0.904	0.956	39.265	0.075	0.075	0.000	0.000	0.000	0.000
142	A	151	ILE	0	0.030	0.018	33.222	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	152	VAL	0	0.001	0.001	36.411	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	153	ALA	0	0.007	0.004	37.884	0.001	0.001	0.000	0.000	0.000	0.000
145	A	154	SER	0	-0.011	-0.012	36.665	0.000	0.000	0.000	0.000	0.000	0.000
146	A	155	VAL	0	0.000	0.001	33.212	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	156	PHE	0	-0.008	-0.015	35.890	0.000	0.000	0.000	0.000	0.000	0.000
148	A	157	ALA	0	-0.029	-0.008	39.000	0.002	0.002	0.000	0.000	0.000	0.000
149	A	158	ASN	0	-0.062	-0.037	34.768	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	159	GLU	-1	-0.812	-0.874	34.624	-0.072	-0.072	0.000	0.000	0.000	0.000
151	A	160	PRO	0	0.039	0.014	37.000	0.004	0.004	0.000	0.000	0.000	0.000
152	A	161	ARG	1	0.772	0.868	35.035	0.069	0.069	0.000	0.000	0.000	0.000
153	A	162	CYS	0	-0.091	-0.027	35.349	0.004	0.004	0.000	0.000	0.000	0.000
154	A	163	ARG	1	0.879	0.920	37.821	0.034	0.034	0.000	0.000	0.000	0.000
155	A	164	ARG	1	0.747	0.833	37.061	0.037	0.037	0.000	0.000	0.000	0.000
156	A	165	ILE	0	0.000	0.009	33.822	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	166	MET	0	-0.048	-0.018	32.814	0.004	0.004	0.000	0.000	0.000	0.000
158	A	167	PHE	0	0.033	0.005	32.869	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	168	ASP	-1	-0.735	-0.851	28.915	-0.050	-0.050	0.000	0.000	0.000	0.000
160	A	169	PRO	0	0.052	0.039	31.001	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	170	ASP	-1	-0.737	-0.847	30.920	-0.015	-0.015	0.000	0.000	0.000	0.000
162	A	171	HIS	0	-0.030	-0.023	32.694	0.001	0.001	0.000	0.000	0.000	0.000
163	A	172	ARG	1	0.924	0.929	30.058	0.015	0.015	0.000	0.000	0.000	0.000
164	A	173	ASN	0	0.017	0.038	32.652	0.000	0.000	0.000	0.000	0.000	0.000
165	A	174	THR	0	0.061	-0.001	36.001	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	175	ALA	0	-0.056	-0.014	37.660	0.000	0.000	0.000	0.000	0.000	0.000
167	A	176	THR	0	0.025	-0.006	34.490	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	177	ARG	1	0.786	0.886	37.534	0.020	0.020	0.000	0.000	0.000	0.000
169	A	178	ARG	1	0.972	0.985	39.565	0.032	0.032	0.000	0.000	0.000	0.000
170	A	179	LEU	0	-0.032	-0.005	38.141	0.000	0.000	0.000	0.000	0.000	0.000
171	A	180	CYS	0	-0.017	-0.017	38.028	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	181	GLU	-1	-0.827	-0.898	40.745	-0.027	-0.027	0.000	0.000	0.000	0.000
173	A	182	TRP	0	-0.041	-0.036	44.162	0.000	0.000	0.000	0.000	0.000	0.000
174	A	183	ALA	0	-0.038	-0.009	42.222	0.000	0.000	0.000	0.000	0.000	0.000
175	A	184	GLY	0	0.004	0.011	44.315	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	185	CYS	0	-0.090	-0.026	40.659	0.000	0.000	0.000	0.000	0.000	0.000
177	A	186	LYS	1	0.946	0.974	42.743	0.022	0.022	0.000	0.000	0.000	0.000
178	A	187	PHE	0	0.022	0.009	39.624	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	188	LEU	0	-0.003	-0.010	37.602	0.002	0.002	0.000	0.000	0.000	0.000
180	A	189	GLY	0	0.040	0.042	39.244	0.003	0.003	0.000	0.000	0.000	0.000
181	A	190	GLU	-1	-0.809	-0.903	37.392	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	191	HIS	1	0.830	0.901	33.965	0.010	0.010	0.000	0.000	0.000	0.000
183	A	192	ASP	-1	-0.762	-0.838	32.876	0.008	0.008	0.000	0.000	0.000	0.000
184	A	193	THR	0	-0.049	-0.039	28.156	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	194	THR	0	0.005	-0.022	23.369	0.005	0.005	0.000	0.000	0.000	0.000
186	A	195	ASN	0	-0.081	-0.020	23.805	0.020	0.020	0.000	0.000	0.000	0.000
187	A	196	ARG	1	0.886	0.965	25.888	0.037	0.037	0.000	0.000	0.000	0.000
188	A	197	ARG	1	0.812	0.889	29.128	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	198	MET	0	-0.062	-0.011	30.938	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	199	ALA	0	0.017	-0.001	33.281	0.005	0.005	0.000	0.000	0.000	0.000
191	A	200	LEU	0	-0.017	-0.004	33.416	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	201	TYR	0	-0.075	-0.074	36.228	0.004	0.004	0.000	0.000	0.000	0.000
193	A	202	ALA	0	0.061	0.021	36.789	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	203	LEU	0	0.001	0.003	38.458	0.002	0.002	0.000	0.000	0.000	0.000
195	A	204	GLU	-1	-0.788	-0.879	39.903	-0.036	-0.036	0.000	0.000	0.000	0.000
196	A	205	ALA	0	0.027	0.014	41.446	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	206	PRO	0	-0.057	-0.029	42.790	0.003	0.003	0.000	0.000	0.000	0.000
198	A	207	THR	0	-0.014	0.010	46.040	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ALA)