FMO DATABASE

FMODB ID: R8528

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	OptH
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	-2351547.252134
FMO2-HF: Nuclear repulsion	2272111.491109
FMO2-HF: Total energy	-79435.761025
FMO2-MP2: Total energy	-79668.161144

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.
0.853	2.608	-0.003	-0.611	-1.142	0

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 : -0.026 / q_NPA : -0.034

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].
3	A	12	ASP	-1	-0.951	-0.967	3.796	-0.631	0.860	-0.005	-0.568	-0.919
4	A	13	ALA	0	0.003	0.008	3.626	0.708	0.957	0.003	-0.042	-0.210
5	A	14	LEU	0	0.030	0.012	5.269	-0.176	-0.161	-0.001	-0.001	-0.013
6	A	15	VAL	0	-0.022	0.000	8.869	0.088	0.088	0.000	0.000	0.000
7	A	16	ARG	1	0.962	0.972	10.649	-0.058	-0.058	0.000	0.000	0.000
8	A	17	LEU	0	0.021	0.013	14.098	-0.025	-0.025	0.000	0.000	0.000
9	A	18	ALA	0	-0.011	-0.015	17.076	0.021	0.021	0.000	0.000	0.000
10	A	19	ARG	1	0.748	0.858	19.167	0.055	0.055	0.000	0.000	0.000
11	A	20	GLU	-1	-0.886	-0.929	19.272	0.016	0.016	0.000	0.000	0.000
12	A	21	ARG	1	0.795	0.891	21.830	-0.014	-0.014	0.000	0.000	0.000
13	A	22	PHE	0	0.053	-0.003	18.255	0.005	0.005	0.000	0.000	0.000
14	A	23	ASP	-1	-0.882	-0.912	23.900	0.047	0.047	0.000	0.000	0.000
15	A	24	LEU	0	-0.045	-0.021	25.344	-0.006	-0.006	0.000	0.000	0.000
16	A	25	PRO	0	0.043	0.010	28.894	0.006	0.006	0.000	0.000	0.000
17	A	26	ASP	-1	-0.878	-0.939	31.028	0.051	0.051	0.000	0.000	0.000
18	A	27	GLN	0	-0.020	-0.026	31.937	-0.002	-0.002	0.000	0.000	0.000
19	A	28	VAL	0	0.062	0.028	28.850	-0.002	-0.002	0.000	0.000	0.000
20	A	29	ARG	1	0.908	0.960	25.595	-0.066	-0.066	0.000	0.000	0.000
21	A	30	ARG	1	0.870	0.932	27.298	-0.049	-0.049	0.000	0.000	0.000
22	A	31	LEU	0	-0.012	0.022	29.028	-0.001	-0.001	0.000	0.000	0.000
23	A	32	ALA	0	0.040	0.023	27.131	0.003	0.003	0.000	0.000	0.000
24	A	33	ARG	1	0.967	0.976	21.415	0.045	0.045	0.000	0.000	0.000
25	A	34	PRO	0	-0.049	-0.004	25.905	0.001	0.001	0.000	0.000	0.000
26	A	35	PRO	0	0.025	0.011	28.262	-0.005	-0.005	0.000	0.000	0.000
27	A	36	VAL	0	0.008	0.001	28.049	-0.004	-0.004	0.000	0.000	0.000
28	A	37	PRO	0	-0.005	0.009	30.597	0.002	0.002	0.000	0.000	0.000
29	A	38	SER	0	-0.020	-0.021	33.156	-0.004	-0.004	0.000	0.000	0.000
30	A	39	LEU	0	-0.058	-0.040	34.970	0.002	0.002	0.000	0.000	0.000
31	A	40	GLU	-1	-0.866	-0.918	37.585	-0.036	-0.036	0.000	0.000	0.000
32	A	41	PRO	0	0.033	0.011	39.676	-0.003	-0.003	0.000	0.000	0.000
33	A	42	PRO	0	-0.084	-0.050	40.301	0.003	0.003	0.000	0.000	0.000
34	A	43	TYR	0	-0.059	-0.044	36.940	-0.004	-0.004	0.000	0.000	0.000
35	A	44	GLY	0	0.073	0.047	34.378	0.003	0.003	0.000	0.000	0.000
36	A	45	LEU	0	-0.032	-0.016	30.636	-0.005	-0.005	0.000	0.000	0.000
37	A	46	ARG	1	0.792	0.885	23.822	0.140	0.140	0.000	0.000	0.000
38	A	47	VAL	0	0.013	0.008	22.859	-0.003	-0.003	0.000	0.000	0.000
39	A	48	ALA	0	-0.019	-0.006	21.283	-0.005	-0.005	0.000	0.000	0.000
40	A	49	GLN	0	0.010	-0.014	20.000	0.000	0.000	0.000	0.000	0.000
41	A	50	LEU	0	0.034	0.021	13.178	-0.017	-0.017	0.000	0.000	0.000
42	A	51	THR	0	0.007	-0.010	16.000	-0.041	-0.041	0.000	0.000	0.000
43	A	52	ASP	-1	-0.748	-0.835	18.115	-0.169	-0.169	0.000	0.000	0.000
44	A	53	ALA	0	-0.014	-0.005	14.801	0.014	0.014	0.000	0.000	0.000
45	A	54	GLU	-1	-0.901	-0.964	15.320	-0.409	-0.409	0.000	0.000	0.000
46	A	55	MET	0	0.000	0.019	18.044	0.022	0.022	0.000	0.000	0.000
47	A	56	LEU	0	0.007	-0.001	19.182	0.019	0.019	0.000	0.000	0.000
48	A	57	ALA	0	0.019	0.018	16.718	0.015	0.015	0.000	0.000	0.000
49	A	58	GLU	-1	-0.911	-0.930	18.796	-0.159	-0.159	0.000	0.000	0.000
50	A	59	TRP	0	-0.051	-0.057	21.848	0.021	0.021	0.000	0.000	0.000
51	A	60	MET	0	-0.011	-0.017	20.897	0.022	0.022	0.000	0.000	0.000
52	A	61	ASN	0	-0.037	-0.022	18.623	0.017	0.017	0.000	0.000	0.000
53	A	62	ARG	1	0.807	0.924	22.817	0.142	0.142	0.000	0.000	0.000
54	A	63	PRO	0	0.004	-0.011	26.542	0.003	0.003	0.000	0.000	0.000
55	A	64	HIS	0	-0.023	-0.008	28.988	0.001	0.001	0.000	0.000	0.000
56	A	65	LEU	0	-0.025	-0.017	25.763	0.006	0.006	0.000	0.000	0.000
57	A	66	ALA	0	0.067	0.046	24.122	0.001	0.001	0.000	0.000	0.000
58	A	67	ALA	0	-0.019	-0.007	25.085	0.003	0.003	0.000	0.000	0.000
59	A	68	ALA	0	-0.086	-0.043	27.859	0.006	0.006	0.000	0.000	0.000
60	A	69	TRP	0	-0.030	-0.031	22.837	0.005	0.005	0.000	0.000	0.000
61	A	70	GLU	-1	-0.954	-0.956	22.862	-0.075	-0.075	0.000	0.000	0.000
62	A	71	TYR	0	-0.037	-0.026	19.251	-0.002	-0.002	0.000	0.000	0.000
63	A	72	ASP	-1	-0.853	-0.915	19.275	-0.168	-0.168	0.000	0.000	0.000
64	A	73	TRP	0	-0.025	-0.012	14.148	-0.025	-0.025	0.000	0.000	0.000
65	A	74	PRO	0	0.021	-0.006	12.295	0.007	0.007	0.000	0.000	0.000
66	A	75	ALA	0	0.072	0.030	13.468	-0.024	-0.024	0.000	0.000	0.000
67	A	76	SER	0	0.013	-0.003	8.429	0.058	0.058	0.000	0.000	0.000
68	A	77	ARG	1	0.991	1.018	9.960	0.231	0.231	0.000	0.000	0.000
69	A	78	TRP	0	0.025	-0.007	11.277	0.033	0.033	0.000	0.000	0.000
70	A	79	ARG	1	0.960	0.981	10.801	0.687	0.687	0.000	0.000	0.000
71	A	80	GLN	0	0.016	0.012	6.482	0.179	0.179	0.000	0.000	0.000
72	A	81	HIS	0	-0.072	-0.032	11.213	0.081	0.081	0.000	0.000	0.000
73	A	82	LEU	0	-0.030	-0.018	14.691	0.050	0.050	0.000	0.000	0.000
74	A	83	ASN	0	0.034	-0.006	12.121	0.077	0.077	0.000	0.000	0.000
75	A	84	ALA	0	0.026	0.014	13.342	0.054	0.054	0.000	0.000	0.000
76	A	85	GLN	0	-0.045	0.021	14.574	0.062	0.062	0.000	0.000	0.000
77	A	86	LEU	0	-0.076	-0.043	17.087	0.026	0.026	0.000	0.000	0.000
78	A	87	GLU	-1	-0.908	-0.951	13.984	-0.011	-0.011	0.000	0.000	0.000
79	A	88	GLY	0	-0.005	0.027	17.147	0.033	0.033	0.000	0.000	0.000
80	A	89	THR	0	-0.056	-0.053	19.609	-0.010	-0.010	0.000	0.000	0.000
81	A	90	TYR	0	-0.018	-0.036	20.614	0.001	0.001	0.000	0.000	0.000
82	A	91	SER	0	-0.012	-0.049	21.461	0.002	0.002	0.000	0.000	0.000
83	A	92	LEU	0	-0.009	-0.001	22.095	-0.005	-0.005	0.000	0.000	0.000
84	A	93	PRO	0	0.003	0.023	20.263	0.003	0.003	0.000	0.000	0.000
85	A	94	LEU	0	-0.015	-0.020	23.381	0.001	0.001	0.000	0.000	0.000
86	A	95	ILE	0	0.003	0.003	23.240	-0.007	-0.007	0.000	0.000	0.000
87	A	96	GLY	0	-0.021	-0.019	27.003	0.009	0.009	0.000	0.000	0.000
88	A	97	SER	0	-0.024	-0.013	30.598	-0.004	-0.004	0.000	0.000	0.000
89	A	98	TRP	0	-0.019	-0.017	32.645	0.008	0.008	0.000	0.000	0.000
90	A	99	HIS	0	-0.041	-0.022	35.949	-0.005	-0.005	0.000	0.000	0.000
91	A	100	GLY	0	0.015	0.017	34.499	-0.001	-0.001	0.000	0.000	0.000
92	A	101	THR	0	-0.025	-0.001	31.914	-0.004	-0.004	0.000	0.000	0.000
93	A	102	ASP	-1	-0.791	-0.908	27.160	-0.115	-0.115	0.000	0.000	0.000
94	A	103	GLY	0	0.040	-0.007	29.727	-0.004	-0.004	0.000	0.000	0.000
95	A	104	GLY	0	-0.043	-0.025	29.210	0.005	0.005	0.000	0.000	0.000
96	A	105	TYR	0	-0.011	-0.008	21.231	-0.010	-0.010	0.000	0.000	0.000
97	A	106	LEU	0	-0.029	-0.026	26.305	0.009	0.009	0.000	0.000	0.000
98	A	107	GLU	-1	-0.752	-0.862	21.757	-0.118	-0.118	0.000	0.000	0.000
99	A	108	LEU	0	-0.001	0.019	25.963	0.006	0.006	0.000	0.000	0.000
100	A	109	TYR	0	0.002	0.005	25.392	-0.001	-0.001	0.000	0.000	0.000
101	A	110	TRP	0	-0.004	-0.001	26.744	0.001	0.001	0.000	0.000	0.000
102	A	111	ALA	0	0.025	-0.001	27.959	0.001	0.001	0.000	0.000	0.000
103	A	112	ALA	0	0.012	0.006	29.788	0.002	0.002	0.000	0.000	0.000
104	A	113	LYS	1	0.815	0.911	25.005	-0.013	-0.013	0.000	0.000	0.000
105	A	114	ASP	-1	-0.709	-0.822	24.950	-0.030	-0.030	0.000	0.000	0.000
106	A	115	LEU	0	0.025	0.035	25.388	0.005	0.005	0.000	0.000	0.000
107	A	116	ILE	0	-0.027	-0.040	27.213	0.003	0.003	0.000	0.000	0.000
108	A	117	SER	0	-0.061	-0.027	29.468	0.003	0.003	0.000	0.000	0.000
109	A	118	HIS	0	-0.001	0.003	27.801	0.002	0.002	0.000	0.000	0.000
110	A	119	TYR	0	-0.079	-0.046	29.952	0.000	0.000	0.000	0.000	0.000
111	A	120	TYR	0	-0.070	-0.079	33.515	-0.003	-0.003	0.000	0.000	0.000
112	A	121	ASP	-1	-0.907	-0.941	35.906	0.009	0.009	0.000	0.000	0.000
113	A	122	ALA	0	-0.044	-0.017	34.088	-0.002	-0.002	0.000	0.000	0.000
114	A	123	ASP	-1	-0.899	-0.955	36.083	0.007	0.007	0.000	0.000	0.000
115	A	124	PRO	0	-0.052	-0.045	34.306	-0.001	-0.001	0.000	0.000	0.000
116	A	125	TYR	0	-0.015	-0.007	33.456	0.000	0.000	0.000	0.000	0.000
117	A	126	ASP	-1	-0.731	-0.830	34.246	-0.009	-0.009	0.000	0.000	0.000
118	A	127	LEU	0	0.008	-0.005	30.885	0.000	0.000	0.000	0.000	0.000
119	A	128	GLY	0	-0.003	0.022	30.460	0.001	0.001	0.000	0.000	0.000
120	A	129	LEU	0	-0.009	-0.014	29.878	-0.003	-0.003	0.000	0.000	0.000
121	A	130	HIS	1	0.817	0.936	25.302	0.063	0.063	0.000	0.000	0.000
122	A	131	ALA	0	0.034	-0.001	28.467	-0.003	-0.003	0.000	0.000	0.000
123	A	132	ALA	0	0.001	0.008	27.111	0.003	0.003	0.000	0.000	0.000
124	A	133	ILE	0	-0.037	-0.009	29.277	-0.001	-0.001	0.000	0.000	0.000
125	A	134	ALA	0	0.059	0.031	27.984	-0.001	-0.001	0.000	0.000	0.000
126	A	135	ASP	-1	-0.898	-0.965	29.299	-0.092	-0.092	0.000	0.000	0.000
127	A	136	LEU	0	-0.005	-0.011	32.280	0.006	0.006	0.000	0.000	0.000
128	A	137	SER	0	0.063	0.011	33.745	0.005	0.005	0.000	0.000	0.000
129	A	138	LYS	1	0.969	0.974	35.936	0.072	0.072	0.000	0.000	0.000
130	A	139	VAL	0	0.051	0.049	33.531	0.004	0.004	0.000	0.000	0.000
131	A	140	ASN	0	-0.041	-0.039	36.651	0.002	0.002	0.000	0.000	0.000
132	A	141	ARG	1	0.837	0.927	39.475	0.061	0.061	0.000	0.000	0.000
133	A	142	GLY	0	0.040	0.043	40.432	0.002	0.002	0.000	0.000	0.000
134	A	143	PHE	0	-0.006	0.001	35.758	0.002	0.002	0.000	0.000	0.000
135	A	144	GLY	0	0.051	0.016	36.742	0.001	0.001	0.000	0.000	0.000
136	A	145	PRO	0	-0.009	-0.018	37.387	0.001	0.001	0.000	0.000	0.000
137	A	146	LEU	0	0.009	0.027	40.550	0.003	0.003	0.000	0.000	0.000
138	A	147	LEU	0	0.001	-0.008	37.018	0.002	0.002	0.000	0.000	0.000
139	A	148	LEU	0	0.011	0.012	34.611	0.001	0.001	0.000	0.000	0.000
140	A	149	PRO	0	0.009	0.005	37.849	0.002	0.002	0.000	0.000	0.000
141	A	150	ARG	1	0.966	0.986	39.613	0.042	0.042	0.000	0.000	0.000
142	A	151	ILE	0	0.033	0.021	33.649	0.001	0.001	0.000	0.000	0.000
143	A	152	VAL	0	0.010	0.011	36.768	0.001	0.001	0.000	0.000	0.000
144	A	153	ALA	0	0.019	0.016	38.060	0.003	0.003	0.000	0.000	0.000
145	A	154	SER	0	0.032	0.033	36.840	0.002	0.002	0.000	0.000	0.000
146	A	155	VAL	0	0.004	0.001	33.508	0.002	0.002	0.000	0.000	0.000
147	A	156	PHE	0	0.000	-0.015	36.086	0.002	0.002	0.000	0.000	0.000
148	A	157	ALA	0	-0.043	-0.011	39.148	0.003	0.003	0.000	0.000	0.000
149	A	158	ASN	0	-0.092	-0.064	35.142	0.001	0.001	0.000	0.000	0.000
150	A	159	GLU	-1	-0.850	-0.922	34.925	-0.002	-0.002	0.000	0.000	0.000
151	A	160	PRO	0	0.041	0.019	37.388	0.001	0.001	0.000	0.000	0.000
152	A	161	ARG	1	0.830	0.923	35.909	-0.002	-0.002	0.000	0.000	0.000
153	A	162	CYS	0	-0.087	-0.022	35.912	0.001	0.001	0.000	0.000	0.000
154	A	163	ARG	1	0.959	0.979	38.117	-0.002	-0.002	0.000	0.000	0.000
155	A	164	ARG	1	0.788	0.886	37.497	0.006	0.006	0.000	0.000	0.000
156	A	165	ILE	0	0.009	0.008	34.263	0.000	0.000	0.000	0.000	0.000
157	A	166	MET	0	-0.058	-0.033	32.936	0.000	0.000	0.000	0.000	0.000
158	A	167	PHE	0	0.023	0.003	33.059	-0.004	-0.004	0.000	0.000	0.000
159	A	168	ASP	-1	-0.763	-0.901	29.138	-0.041	-0.041	0.000	0.000	0.000
160	A	169	PRO	0	0.008	0.021	31.041	-0.005	-0.005	0.000	0.000	0.000
161	A	170	ASP	-1	-0.739	-0.860	30.887	-0.043	-0.043	0.000	0.000	0.000
162	A	171	HIS	0	-0.035	-0.023	32.492	0.001	0.001	0.000	0.000	0.000
163	A	172	ARG	1	0.933	0.935	30.397	0.050	0.050	0.000	0.000	0.000
164	A	173	ASN	0	-0.009	0.020	32.646	0.001	0.001	0.000	0.000	0.000
165	A	174	THR	0	0.079	0.011	35.946	0.002	0.002	0.000	0.000	0.000
166	A	175	ALA	0	-0.087	-0.028	37.803	0.002	0.002	0.000	0.000	0.000
167	A	176	THR	0	0.039	0.005	34.450	0.000	0.000	0.000	0.000	0.000
168	A	177	ARG	1	0.832	0.898	37.473	0.029	0.029	0.000	0.000	0.000
169	A	178	ARG	1	0.982	0.979	39.337	0.036	0.036	0.000	0.000	0.000
170	A	179	LEU	0	-0.015	0.005	38.480	0.001	0.001	0.000	0.000	0.000
171	A	180	CYS	0	-0.037	-0.018	38.102	0.001	0.001	0.000	0.000	0.000
172	A	181	GLU	-1	-0.893	-0.956	40.798	-0.023	-0.023	0.000	0.000	0.000
173	A	182	TRP	0	-0.039	-0.032	44.196	0.000	0.000	0.000	0.000	0.000
174	A	183	ALA	0	-0.033	-0.010	42.533	0.001	0.001	0.000	0.000	0.000
175	A	184	GLY	0	0.005	0.013	44.598	0.001	0.001	0.000	0.000	0.000
176	A	185	CYS	0	-0.088	-0.022	40.585	0.001	0.001	0.000	0.000	0.000
177	A	186	LYS	1	0.965	0.990	42.599	0.010	0.010	0.000	0.000	0.000
178	A	187	PHE	0	-0.020	-0.013	39.515	-0.001	-0.001	0.000	0.000	0.000
179	A	188	LEU	0	0.007	-0.017	38.395	0.002	0.002	0.000	0.000	0.000
180	A	189	GLY	0	0.028	0.033	39.618	0.002	0.002	0.000	0.000	0.000
181	A	190	GLU	-1	-0.842	-0.906	37.322	-0.025	-0.025	0.000	0.000	0.000
182	A	191	HIS	1	0.815	0.888	34.025	0.014	0.014	0.000	0.000	0.000
183	A	192	ASP	-1	-0.820	-0.890	32.580	-0.018	-0.018	0.000	0.000	0.000
184	A	193	THR	0	-0.075	-0.058	28.135	0.001	0.001	0.000	0.000	0.000
185	A	194	THR	0	-0.025	-0.036	23.137	-0.002	-0.002	0.000	0.000	0.000
186	A	195	ASN	0	0.023	0.019	23.665	0.004	0.004	0.000	0.000	0.000
187	A	196	ARG	1	0.953	1.008	25.806	0.045	0.045	0.000	0.000	0.000
188	A	197	ARG	1	0.890	0.948	28.960	0.022	0.022	0.000	0.000	0.000
189	A	198	MET	0	-0.052	-0.006	30.835	-0.003	-0.003	0.000	0.000	0.000
190	A	199	ALA	0	0.011	0.005	33.195	0.004	0.004	0.000	0.000	0.000
191	A	200	LEU	0	0.001	-0.003	33.712	-0.003	-0.003	0.000	0.000	0.000
192	A	201	TYR	0	-0.035	-0.012	36.293	0.002	0.002	0.000	0.000	0.000
193	A	202	ALA	0	0.052	0.025	37.037	-0.001	-0.001	0.000	0.000	0.000
194	A	203	LEU	0	0.025	0.018	38.894	0.001	0.001	0.000	0.000	0.000
195	A	204	GLU	-1	-0.823	-0.909	40.422	-0.009	-0.009	0.000	0.000	0.000
196	A	205	ALA	0	0.017	0.010	41.636	-0.001	-0.001	0.000	0.000	0.000
197	A	206	PRO	0	-0.045	-0.024	43.124	0.001	0.001	0.000	0.000	0.000
198	A	207	THR	0	-0.008	0.007	46.505	0.001	0.001	0.000	0.000	0.000

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