FMO DATABASE

FMODB ID: QV16Y

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	OptHSide
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	-2352569.346512
FMO2-HF: Nuclear repulsion	2273132.70398
FMO2-HF: Total energy	-79436.642531
FMO2-MP2: Total energy	-79668.974355

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.
0.743	2.582	0.003	-0.697	-1.146	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 : 0.001 / q_NPA : -0.007

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	-0.881	-0.931	3.807	-1.133	0.434	0.000	-0.652	-0.915	0.001
4	A	13	ALA	0	-0.005	0.007	3.584	0.479	0.729	0.004	-0.044	-0.211	0.000
5	A	14	LEU	0	0.041	0.018	5.277	0.202	0.224	-0.001	-0.001	-0.020	0.000
6	A	15	VAL	0	-0.028	-0.002	9.016	0.203	0.203	0.000	0.000	0.000	0.000
7	A	16	ARG	1	0.958	0.973	10.666	0.023	0.023	0.000	0.000	0.000	0.000
8	A	17	LEU	0	0.014	0.011	14.114	0.017	0.017	0.000	0.000	0.000	0.000
9	A	18	ALA	0	-0.005	-0.013	17.095	0.027	0.027	0.000	0.000	0.000	0.000
10	A	19	ARG	1	0.726	0.823	19.208	0.109	0.109	0.000	0.000	0.000	0.000
11	A	20	GLU	-1	-0.889	-0.938	18.847	-0.166	-0.166	0.000	0.000	0.000	0.000
12	A	21	ARG	1	0.806	0.899	21.845	0.048	0.048	0.000	0.000	0.000	0.000
13	A	22	PHE	0	0.046	-0.003	18.258	0.000	0.000	0.000	0.000	0.000	0.000
14	A	23	ASP	-1	-0.878	-0.911	23.908	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	24	LEU	0	-0.021	-0.009	25.457	0.000	0.000	0.000	0.000	0.000	0.000
16	A	25	PRO	0	0.055	0.017	28.899	0.003	0.003	0.000	0.000	0.000	0.000
17	A	26	ASP	-1	-0.799	-0.891	31.031	-0.049	-0.049	0.000	0.000	0.000	0.000
18	A	27	GLN	0	-0.012	0.001	31.938	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	28	VAL	0	0.062	0.022	29.021	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	29	ARG	1	0.877	0.943	25.443	0.039	0.039	0.000	0.000	0.000	0.000
21	A	30	ARG	1	0.816	0.890	27.300	0.058	0.058	0.000	0.000	0.000	0.000
22	A	31	LEU	0	-0.042	0.007	29.105	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	32	ALA	0	0.045	0.025	27.132	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	33	ARG	1	0.943	0.966	21.258	0.274	0.274	0.000	0.000	0.000	0.000
25	A	34	PRO	0	-0.042	-0.002	25.883	0.005	0.005	0.000	0.000	0.000	0.000
26	A	35	PRO	0	0.032	0.013	28.272	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	36	VAL	0	-0.003	-0.003	28.080	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	37	PRO	0	-0.014	0.007	30.608	0.007	0.007	0.000	0.000	0.000	0.000
29	A	38	SER	0	0.002	-0.006	33.169	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	39	LEU	0	-0.045	-0.033	35.116	0.008	0.008	0.000	0.000	0.000	0.000
31	A	40	GLU	-1	-0.899	-0.934	37.643	-0.100	-0.100	0.000	0.000	0.000	0.000
32	A	41	PRO	0	0.064	0.025	39.782	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	42	PRO	0	-0.082	-0.047	40.354	0.005	0.005	0.000	0.000	0.000	0.000
34	A	43	TYR	0	-0.059	-0.044	37.085	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	44	GLY	0	0.067	0.046	34.482	0.002	0.002	0.000	0.000	0.000	0.000
36	A	45	LEU	0	-0.040	-0.016	31.094	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	46	ARG	1	0.766	0.854	24.032	0.260	0.260	0.000	0.000	0.000	0.000
38	A	47	VAL	0	0.019	0.004	22.908	0.000	0.000	0.000	0.000	0.000	0.000
39	A	48	ALA	0	-0.008	0.001	21.433	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	49	GLN	0	0.002	-0.012	20.010	-0.036	-0.036	0.000	0.000	0.000	0.000
41	A	50	LEU	0	0.046	0.028	13.119	0.006	0.006	0.000	0.000	0.000	0.000
42	A	51	THR	0	0.020	-0.003	16.107	-0.036	-0.036	0.000	0.000	0.000	0.000
43	A	52	ASP	-1	-0.775	-0.847	18.223	-0.288	-0.288	0.000	0.000	0.000	0.000
44	A	53	ALA	0	-0.007	-0.002	14.895	0.037	0.037	0.000	0.000	0.000	0.000
45	A	54	GLU	-1	-0.894	-0.962	14.972	-0.540	-0.540	0.000	0.000	0.000	0.000
46	A	55	MET	0	-0.028	0.004	18.145	0.043	0.043	0.000	0.000	0.000	0.000
47	A	56	LEU	0	0.014	0.004	19.324	0.032	0.032	0.000	0.000	0.000	0.000
48	A	57	ALA	0	0.004	0.015	16.797	0.028	0.028	0.000	0.000	0.000	0.000
49	A	58	GLU	-1	-0.841	-0.886	18.887	-0.144	-0.144	0.000	0.000	0.000	0.000
50	A	59	TRP	0	-0.017	-0.035	21.938	0.024	0.024	0.000	0.000	0.000	0.000
51	A	60	MET	0	-0.029	-0.023	20.941	0.028	0.028	0.000	0.000	0.000	0.000
52	A	61	ASN	0	-0.035	-0.023	18.746	0.032	0.032	0.000	0.000	0.000	0.000
53	A	62	ARG	1	0.752	0.873	22.894	0.167	0.167	0.000	0.000	0.000	0.000
54	A	63	PRO	0	0.001	-0.015	26.621	0.003	0.003	0.000	0.000	0.000	0.000
55	A	64	HIS	0	-0.043	-0.036	29.059	0.008	0.008	0.000	0.000	0.000	0.000
56	A	65	LEU	0	-0.024	-0.012	25.889	0.004	0.004	0.000	0.000	0.000	0.000
57	A	66	ALA	0	0.068	0.046	24.194	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	67	ALA	0	-0.021	-0.008	25.148	0.007	0.007	0.000	0.000	0.000	0.000
59	A	68	ALA	0	-0.085	-0.043	27.923	0.006	0.006	0.000	0.000	0.000	0.000
60	A	69	TRP	0	-0.038	-0.029	23.104	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	70	GLU	-1	-0.927	-0.945	22.955	-0.057	-0.057	0.000	0.000	0.000	0.000
62	A	71	TYR	0	-0.035	-0.033	19.299	0.003	0.003	0.000	0.000	0.000	0.000
63	A	72	ASP	-1	-0.876	-0.920	19.353	-0.137	-0.137	0.000	0.000	0.000	0.000
64	A	73	TRP	0	-0.037	-0.017	14.307	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	74	PRO	0	0.037	0.007	12.409	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	75	ALA	0	0.059	0.025	13.554	-0.037	-0.037	0.000	0.000	0.000	0.000
67	A	76	SER	0	0.024	0.002	8.504	0.014	0.014	0.000	0.000	0.000	0.000
68	A	77	ARG	1	0.988	1.010	10.059	0.152	0.152	0.000	0.000	0.000	0.000
69	A	78	TRP	0	0.024	-0.009	11.363	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	79	ARG	1	0.902	0.948	10.549	1.203	1.203	0.000	0.000	0.000	0.000
71	A	80	GLN	0	-0.002	0.004	6.336	0.246	0.246	0.000	0.000	0.000	0.000
72	A	81	HIS	0	-0.077	-0.035	11.305	0.051	0.051	0.000	0.000	0.000	0.000
73	A	82	LEU	0	-0.011	-0.013	14.777	0.042	0.042	0.000	0.000	0.000	0.000
74	A	83	ASN	0	-0.003	-0.018	11.706	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	84	ALA	0	0.020	0.006	13.235	0.042	0.042	0.000	0.000	0.000	0.000
76	A	85	GLN	0	-0.056	0.000	14.587	0.078	0.078	0.000	0.000	0.000	0.000
77	A	86	LEU	0	-0.063	-0.036	17.143	0.036	0.036	0.000	0.000	0.000	0.000
78	A	87	GLU	-1	-0.899	-0.947	13.895	-0.501	-0.501	0.000	0.000	0.000	0.000
79	A	88	GLY	0	0.004	0.030	17.151	0.034	0.034	0.000	0.000	0.000	0.000
80	A	89	THR	0	-0.054	-0.055	19.615	0.003	0.003	0.000	0.000	0.000	0.000
81	A	90	TYR	0	-0.006	-0.022	20.613	0.018	0.018	0.000	0.000	0.000	0.000
82	A	91	SER	0	0.007	-0.025	21.547	0.023	0.023	0.000	0.000	0.000	0.000
83	A	92	LEU	0	-0.008	0.001	22.108	-0.028	-0.028	0.000	0.000	0.000	0.000
84	A	93	PRO	0	0.004	0.021	20.170	0.020	0.020	0.000	0.000	0.000	0.000
85	A	94	LEU	0	-0.028	-0.019	23.398	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	95	ILE	0	-0.013	-0.009	23.104	0.002	0.002	0.000	0.000	0.000	0.000
87	A	96	GLY	0	-0.009	-0.012	27.107	0.009	0.009	0.000	0.000	0.000	0.000
88	A	97	SER	0	-0.023	-0.014	30.702	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	98	TRP	0	0.019	-0.005	32.750	0.009	0.009	0.000	0.000	0.000	0.000
90	A	99	HIS	0	-0.037	-0.022	36.054	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	100	GLY	0	0.014	0.013	34.607	0.001	0.001	0.000	0.000	0.000	0.000
92	A	101	THR	0	-0.042	-0.009	32.029	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	102	ASP	-1	-0.749	-0.879	27.308	-0.205	-0.205	0.000	0.000	0.000	0.000
94	A	103	GLY	0	0.027	-0.004	29.830	0.001	0.001	0.000	0.000	0.000	0.000
95	A	104	GLY	0	-0.039	-0.022	29.308	0.012	0.012	0.000	0.000	0.000	0.000
96	A	105	TYR	0	0.009	0.000	21.493	-0.022	-0.022	0.000	0.000	0.000	0.000
97	A	106	LEU	0	-0.030	-0.024	26.415	0.019	0.019	0.000	0.000	0.000	0.000
98	A	107	GLU	-1	-0.739	-0.839	21.952	-0.211	-0.211	0.000	0.000	0.000	0.000
99	A	108	LEU	0	0.001	0.017	26.051	0.017	0.017	0.000	0.000	0.000	0.000
100	A	109	TYR	0	0.009	0.008	25.422	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	110	TRP	0	0.005	0.002	26.916	0.015	0.015	0.000	0.000	0.000	0.000
102	A	111	ALA	0	0.020	-0.002	27.973	0.000	0.000	0.000	0.000	0.000	0.000
103	A	112	ALA	0	0.014	0.006	29.803	0.005	0.005	0.000	0.000	0.000	0.000
104	A	113	LYS	1	0.817	0.910	25.156	0.126	0.126	0.000	0.000	0.000	0.000
105	A	114	ASP	-1	-0.712	-0.812	24.963	-0.099	-0.099	0.000	0.000	0.000	0.000
106	A	115	LEU	0	0.026	0.026	25.140	0.011	0.011	0.000	0.000	0.000	0.000
107	A	116	ILE	0	-0.015	-0.028	27.231	0.009	0.009	0.000	0.000	0.000	0.000
108	A	117	SER	0	-0.058	-0.017	29.500	0.007	0.007	0.000	0.000	0.000	0.000
109	A	118	HIS	0	-0.014	-0.006	27.695	0.006	0.006	0.000	0.000	0.000	0.000
110	A	119	TYR	0	-0.079	-0.046	30.004	0.005	0.005	0.000	0.000	0.000	0.000
111	A	120	TYR	0	-0.060	-0.073	33.672	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	121	ASP	-1	-0.915	-0.944	35.922	-0.024	-0.024	0.000	0.000	0.000	0.000
113	A	122	ALA	0	-0.031	-0.010	34.110	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	123	ASP	-1	-0.827	-0.907	36.097	-0.049	-0.049	0.000	0.000	0.000	0.000
115	A	124	PRO	0	-0.045	-0.044	34.315	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	125	TYR	0	-0.029	-0.022	33.466	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	126	ASP	-1	-0.698	-0.806	34.286	-0.060	-0.060	0.000	0.000	0.000	0.000
118	A	127	LEU	0	0.009	-0.003	30.928	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	128	GLY	0	-0.003	0.021	30.473	0.009	0.009	0.000	0.000	0.000	0.000
120	A	129	LEU	0	-0.015	-0.017	29.996	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	130	HIS	1	0.794	0.908	25.170	0.130	0.130	0.000	0.000	0.000	0.000
122	A	131	ALA	0	0.029	-0.003	28.555	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	132	ALA	0	-0.010	0.010	27.262	0.010	0.010	0.000	0.000	0.000	0.000
124	A	133	ILE	0	-0.019	-0.012	29.367	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	134	ALA	0	0.079	0.046	28.088	0.005	0.005	0.000	0.000	0.000	0.000
126	A	135	ASP	-1	-0.857	-0.916	29.393	-0.115	-0.115	0.000	0.000	0.000	0.000
127	A	136	LEU	0	0.016	0.004	32.120	0.006	0.006	0.000	0.000	0.000	0.000
128	A	137	SER	0	0.046	0.007	33.832	0.005	0.005	0.000	0.000	0.000	0.000
129	A	138	LYS	1	0.889	0.927	35.701	0.112	0.112	0.000	0.000	0.000	0.000
130	A	139	VAL	0	0.036	0.034	33.496	0.003	0.003	0.000	0.000	0.000	0.000
131	A	140	ASN	0	-0.035	-0.037	36.740	0.003	0.003	0.000	0.000	0.000	0.000
132	A	141	ARG	1	0.862	0.936	39.758	0.073	0.073	0.000	0.000	0.000	0.000
133	A	142	GLY	0	0.026	0.036	40.514	0.002	0.002	0.000	0.000	0.000	0.000
134	A	143	PHE	0	0.000	0.001	35.797	0.002	0.002	0.000	0.000	0.000	0.000
135	A	144	GLY	0	0.048	0.016	36.838	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	145	PRO	0	-0.005	-0.016	37.480	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	146	LEU	0	0.004	0.027	40.640	0.002	0.002	0.000	0.000	0.000	0.000
138	A	147	LEU	0	-0.002	-0.011	37.117	0.001	0.001	0.000	0.000	0.000	0.000
139	A	148	LEU	0	0.013	0.011	34.413	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	149	PRO	0	0.020	0.011	37.942	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	150	ARG	1	0.957	0.983	39.646	0.083	0.083	0.000	0.000	0.000	0.000
142	A	151	ILE	0	0.023	0.014	33.626	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	152	VAL	0	0.008	0.010	36.785	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	153	ALA	0	0.013	0.014	38.084	0.001	0.001	0.000	0.000	0.000	0.000
145	A	154	SER	0	0.031	0.019	36.792	0.000	0.000	0.000	0.000	0.000	0.000
146	A	155	VAL	0	-0.012	-0.008	33.448	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	156	PHE	0	-0.006	-0.014	36.101	0.000	0.000	0.000	0.000	0.000	0.000
148	A	157	ALA	0	-0.041	-0.009	39.161	0.003	0.003	0.000	0.000	0.000	0.000
149	A	158	ASN	0	-0.072	-0.053	35.220	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	159	GLU	-1	-0.804	-0.867	34.917	-0.088	-0.088	0.000	0.000	0.000	0.000
151	A	160	PRO	0	0.042	0.020	37.398	0.004	0.004	0.000	0.000	0.000	0.000
152	A	161	ARG	1	0.780	0.871	35.312	0.084	0.084	0.000	0.000	0.000	0.000
153	A	162	CYS	0	-0.106	-0.042	35.753	0.004	0.004	0.000	0.000	0.000	0.000
154	A	163	ARG	1	0.873	0.923	38.129	0.047	0.047	0.000	0.000	0.000	0.000
155	A	164	ARG	1	0.749	0.837	37.428	0.053	0.053	0.000	0.000	0.000	0.000
156	A	165	ILE	0	0.010	0.007	34.190	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	166	MET	0	-0.063	-0.033	32.959	0.006	0.006	0.000	0.000	0.000	0.000
158	A	167	PHE	0	0.026	0.002	33.133	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	168	ASP	-1	-0.749	-0.870	29.267	-0.074	-0.074	0.000	0.000	0.000	0.000
160	A	169	PRO	0	0.042	0.035	31.104	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	170	ASP	-1	-0.745	-0.851	30.885	-0.034	-0.034	0.000	0.000	0.000	0.000
162	A	171	HIS	0	-0.014	-0.012	32.550	0.002	0.002	0.000	0.000	0.000	0.000
163	A	172	ARG	1	0.914	0.928	30.285	0.034	0.034	0.000	0.000	0.000	0.000
164	A	173	ASN	0	-0.013	0.016	32.725	0.001	0.001	0.000	0.000	0.000	0.000
165	A	174	THR	0	0.066	0.008	36.010	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	175	ALA	0	-0.068	-0.025	37.898	0.000	0.000	0.000	0.000	0.000	0.000
167	A	176	THR	0	0.033	-0.003	34.466	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	177	ARG	1	0.820	0.896	37.548	0.033	0.033	0.000	0.000	0.000	0.000
169	A	178	ARG	1	0.990	0.993	39.406	0.042	0.042	0.000	0.000	0.000	0.000
170	A	179	LEU	0	-0.037	0.000	38.446	0.000	0.000	0.000	0.000	0.000	0.000
171	A	180	CYS	0	-0.025	-0.023	38.160	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	181	GLU	-1	-0.833	-0.904	40.873	-0.037	-0.037	0.000	0.000	0.000	0.000
173	A	182	TRP	0	-0.046	-0.037	44.113	0.000	0.000	0.000	0.000	0.000	0.000
174	A	183	ALA	0	-0.029	-0.007	42.604	0.000	0.000	0.000	0.000	0.000	0.000
175	A	184	GLY	0	0.006	0.014	44.679	0.000	0.000	0.000	0.000	0.000	0.000
176	A	185	CYS	0	-0.106	-0.032	40.959	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	186	LYS	1	0.960	0.987	42.667	0.035	0.035	0.000	0.000	0.000	0.000
178	A	187	PHE	0	-0.013	-0.014	39.496	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	188	LEU	0	0.001	-0.021	38.278	0.003	0.003	0.000	0.000	0.000	0.000
180	A	189	GLY	0	0.020	0.030	39.667	0.002	0.002	0.000	0.000	0.000	0.000
181	A	190	GLU	-1	-0.825	-0.909	37.361	-0.026	-0.026	0.000	0.000	0.000	0.000
182	A	191	HIS	1	0.832	0.900	34.099	0.028	0.028	0.000	0.000	0.000	0.000
183	A	192	ASP	-1	-0.786	-0.850	32.703	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	193	THR	0	-0.058	-0.055	28.289	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	194	THR	0	0.005	-0.024	23.691	0.004	0.004	0.000	0.000	0.000	0.000
186	A	195	ASN	0	-0.034	0.000	23.701	0.018	0.018	0.000	0.000	0.000	0.000
187	A	196	ARG	1	0.920	0.984	25.836	0.062	0.062	0.000	0.000	0.000	0.000
188	A	197	ARG	1	0.831	0.908	28.998	0.014	0.014	0.000	0.000	0.000	0.000
189	A	198	MET	0	-0.064	-0.013	30.981	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	199	ALA	0	0.017	0.007	33.246	0.005	0.005	0.000	0.000	0.000	0.000
191	A	200	LEU	0	-0.002	-0.002	33.675	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	201	TYR	0	-0.058	-0.056	36.354	0.005	0.005	0.000	0.000	0.000	0.000
193	A	202	ALA	0	0.056	0.029	37.105	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	203	LEU	0	0.015	0.015	38.936	0.003	0.003	0.000	0.000	0.000	0.000
195	A	204	GLU	-1	-0.790	-0.878	40.440	-0.050	-0.050	0.000	0.000	0.000	0.000
196	A	205	ALA	0	0.026	0.018	41.643	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	206	PRO	0	-0.035	-0.020	43.140	0.003	0.003	0.000	0.000	0.000	0.000
198	A	207	THR	0	-0.014	0.004	46.521	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)