FMO DATABASE

FMODB ID: 52MJZ

Calculation Name: 1LUF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1LUF

Chain ID: A

ChEMBL ID:

UniProt ID: Q62838

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

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	279
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4057585.662735
FMO2-HF: Nuclear repulsion	3942075.762898
FMO2-HF: Total energy	-115509.899837
FMO2-MP2: Total energy	-115834.193139

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:560:LEU)

Summations of interaction energy for fragment #1(A:560:LEU)

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.
-0.929	1.238	2.43	-1.14	-3.458	-0.003

Interaction energy analysis for fragmet #1(A:560:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.011

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	562	PRO	0	0.045	0.004	3.821	-1.017	1.001	-0.018	-0.746	-1.254	0.001
4	A	563	LYS	1	0.885	0.954	5.008	0.297	0.425	-0.001	-0.005	-0.122	0.000
5	A	564	LEU	0	0.015	-0.001	6.338	0.135	0.135	0.000	0.000	0.000	0.000
6	A	565	LEU	0	-0.008	-0.004	2.287	-0.690	-0.669	2.449	-0.389	-2.082	-0.004
7	A	566	SER	0	-0.103	-0.060	6.287	0.067	0.067	0.000	0.000	0.000	0.000
8	A	567	LEU	0	-0.008	-0.004	9.173	0.043	0.043	0.000	0.000	0.000	0.000
9	A	568	GLU	-1	-0.808	-0.892	9.072	0.265	0.265	0.000	0.000	0.000	0.000
10	A	569	TYR	0	0.007	-0.027	11.182	-0.032	-0.032	0.000	0.000	0.000	0.000
11	A	570	PRO	0	0.004	0.000	14.391	0.034	0.034	0.000	0.000	0.000	0.000
12	A	571	ARG	1	0.927	0.943	12.392	-0.237	-0.237	0.000	0.000	0.000	0.000
13	A	572	ASN	0	-0.049	-0.037	17.103	0.012	0.012	0.000	0.000	0.000	0.000
14	A	573	ASN	0	-0.034	-0.005	19.400	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	574	ILE	0	-0.035	-0.013	17.884	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	575	GLU	-1	-0.861	-0.903	22.028	0.042	0.042	0.000	0.000	0.000	0.000
17	A	576	TYR	0	-0.045	-0.060	25.814	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	577	VAL	0	-0.034	-0.005	27.018	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	578	ARG	1	0.926	0.952	29.328	-0.077	-0.077	0.000	0.000	0.000	0.000
20	A	579	ASP	-1	-0.780	-0.855	27.884	0.117	0.117	0.000	0.000	0.000	0.000
21	A	580	ILE	0	-0.090	-0.037	26.548	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	581	GLY	0	0.040	0.016	28.075	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	582	GLU	-1	-0.951	-0.965	26.373	0.146	0.146	0.000	0.000	0.000	0.000
24	A	583	GLY	0	0.048	0.019	24.289	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	584	ALA	0	-0.024	-0.014	22.772	0.000	0.000	0.000	0.000	0.000	0.000
26	A	585	PHE	0	0.030	0.012	16.941	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	586	GLY	0	0.042	0.016	20.423	0.011	0.011	0.000	0.000	0.000	0.000
28	A	587	ARG	1	0.880	0.960	22.382	-0.145	-0.145	0.000	0.000	0.000	0.000
29	A	588	VAL	0	0.030	0.014	22.326	0.017	0.017	0.000	0.000	0.000	0.000
30	A	589	PHE	0	-0.016	-0.014	21.656	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	590	GLN	0	0.033	0.003	24.742	0.005	0.005	0.000	0.000	0.000	0.000
32	A	591	ALA	0	-0.005	-0.012	23.826	0.000	0.000	0.000	0.000	0.000	0.000
33	A	592	ARG	1	0.882	0.928	25.897	-0.039	-0.039	0.000	0.000	0.000	0.000
34	A	593	ALA	0	0.037	0.022	21.222	0.005	0.005	0.000	0.000	0.000	0.000
35	A	594	PRO	0	0.006	-0.007	23.231	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	595	GLY	0	0.006	0.011	22.300	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	596	LEU	0	-0.035	0.000	17.822	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	597	LEU	0	-0.005	0.006	19.852	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	598	PRO	0	-0.014	-0.032	20.823	0.003	0.003	0.000	0.000	0.000	0.000
40	A	599	TYR	0	-0.044	-0.014	23.785	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	600	GLU	-1	-0.803	-0.870	26.339	0.007	0.007	0.000	0.000	0.000	0.000
42	A	601	PRO	0	-0.036	-0.010	26.739	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	602	PHE	0	-0.019	-0.028	25.915	0.001	0.001	0.000	0.000	0.000	0.000
44	A	603	THR	0	0.001	-0.006	23.325	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	604	MET	0	-0.057	0.009	24.862	0.008	0.008	0.000	0.000	0.000	0.000
46	A	605	VAL	0	0.010	-0.007	21.154	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	606	ALA	0	-0.011	-0.001	23.294	0.000	0.000	0.000	0.000	0.000	0.000
48	A	607	VAL	0	-0.005	-0.014	19.162	0.011	0.011	0.000	0.000	0.000	0.000
49	A	608	LYS	1	0.889	0.964	17.968	-0.309	-0.309	0.000	0.000	0.000	0.000
50	A	609	MET	0	-0.025	-0.028	17.850	0.021	0.021	0.000	0.000	0.000	0.000
51	A	610	LEU	0	-0.047	-0.014	14.213	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	611	LYS	1	0.892	0.926	17.738	-0.234	-0.234	0.000	0.000	0.000	0.000
53	A	612	GLU	-1	-0.873	-0.941	17.521	0.251	0.251	0.000	0.000	0.000	0.000
54	A	613	GLU	-1	-0.906	-0.965	17.873	0.245	0.245	0.000	0.000	0.000	0.000
55	A	614	ALA	0	-0.043	-0.020	17.209	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	615	SER	0	-0.042	-0.042	17.877	0.022	0.022	0.000	0.000	0.000	0.000
57	A	616	ALA	0	0.034	-0.003	14.461	0.039	0.039	0.000	0.000	0.000	0.000
58	A	617	ASP	-1	-0.837	-0.908	14.107	0.539	0.539	0.000	0.000	0.000	0.000
59	A	618	MET	0	-0.001	0.015	15.722	0.035	0.035	0.000	0.000	0.000	0.000
60	A	619	GLN	0	-0.021	-0.020	9.928	-0.132	-0.132	0.000	0.000	0.000	0.000
61	A	620	ALA	0	0.002	0.004	10.903	0.115	0.115	0.000	0.000	0.000	0.000
62	A	621	ASP	-1	-0.796	-0.881	11.799	0.611	0.611	0.000	0.000	0.000	0.000
63	A	622	PHE	0	-0.005	0.001	12.413	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	623	GLN	0	0.013	-0.007	6.592	-0.142	-0.142	0.000	0.000	0.000	0.000
65	A	624	ARG	1	0.796	0.896	9.810	-0.501	-0.501	0.000	0.000	0.000	0.000
66	A	625	GLU	-1	-0.846	-0.940	11.265	0.267	0.267	0.000	0.000	0.000	0.000
67	A	626	ALA	0	-0.006	0.000	10.533	-0.088	-0.088	0.000	0.000	0.000	0.000
68	A	627	ALA	0	-0.035	-0.025	8.548	-0.114	-0.114	0.000	0.000	0.000	0.000
69	A	628	LEU	0	-0.044	-0.014	10.263	-0.146	-0.146	0.000	0.000	0.000	0.000
70	A	629	MET	0	0.009	0.010	13.793	-0.078	-0.078	0.000	0.000	0.000	0.000
71	A	630	ALA	0	-0.003	0.006	11.631	-0.061	-0.061	0.000	0.000	0.000	0.000
72	A	631	GLU	-1	-0.867	-0.928	11.349	-0.198	-0.198	0.000	0.000	0.000	0.000
73	A	632	PHE	0	-0.062	-0.019	15.171	-0.029	-0.029	0.000	0.000	0.000	0.000
74	A	633	ASP	-1	-0.825	-0.905	18.695	-0.035	-0.035	0.000	0.000	0.000	0.000
75	A	634	ASN	0	0.017	0.000	20.864	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	635	PRO	0	0.030	0.011	24.529	0.007	0.007	0.000	0.000	0.000	0.000
77	A	636	ASN	0	-0.048	-0.033	27.416	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	637	ILE	0	-0.034	-0.006	22.019	0.008	0.008	0.000	0.000	0.000	0.000
79	A	638	VAL	0	-0.042	-0.009	21.991	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	639	LYS	1	0.863	0.910	18.820	0.034	0.034	0.000	0.000	0.000	0.000
81	A	640	LEU	0	-0.041	-0.016	13.095	0.011	0.011	0.000	0.000	0.000	0.000
82	A	641	LEU	0	-0.027	-0.032	16.675	-0.025	-0.025	0.000	0.000	0.000	0.000
83	A	642	GLY	0	0.053	0.025	14.342	-0.034	-0.034	0.000	0.000	0.000	0.000
84	A	643	VAL	0	-0.064	-0.028	10.163	0.059	0.059	0.000	0.000	0.000	0.000
85	A	644	CYS	0	-0.038	0.012	12.199	-0.056	-0.056	0.000	0.000	0.000	0.000
86	A	645	ALA	0	0.000	-0.028	7.639	0.063	0.063	0.000	0.000	0.000	0.000
87	A	646	VAL	0	-0.014	0.008	6.501	0.138	0.138	0.000	0.000	0.000	0.000
88	A	647	GLY	0	-0.006	0.003	9.039	-0.076	-0.076	0.000	0.000	0.000	0.000
89	A	648	LYS	1	0.835	0.951	11.961	-0.356	-0.356	0.000	0.000	0.000	0.000
90	A	649	PRO	0	0.112	0.046	14.683	-0.033	-0.033	0.000	0.000	0.000	0.000
91	A	650	MET	0	-0.027	-0.003	8.949	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	651	CYS	0	-0.066	-0.032	13.668	-0.034	-0.034	0.000	0.000	0.000	0.000
93	A	652	LEU	0	0.007	0.011	12.422	0.023	0.023	0.000	0.000	0.000	0.000
94	A	653	LEU	0	0.008	0.000	15.864	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	654	PHE	0	0.036	0.010	17.066	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	655	GLU	-1	-0.750	-0.844	20.535	0.038	0.038	0.000	0.000	0.000	0.000
97	A	656	TYR	0	-0.008	0.001	23.477	0.012	0.012	0.000	0.000	0.000	0.000
98	A	657	MET	0	-0.033	-0.006	26.673	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	658	ALA	0	-0.018	-0.040	29.444	0.004	0.004	0.000	0.000	0.000	0.000
100	A	659	TYR	0	-0.074	-0.053	32.521	0.000	0.000	0.000	0.000	0.000	0.000
101	A	660	GLY	0	0.022	0.041	32.032	0.000	0.000	0.000	0.000	0.000	0.000
102	A	661	ASP	-1	-0.770	-0.876	31.435	0.081	0.081	0.000	0.000	0.000	0.000
103	A	662	LEU	0	-0.003	-0.026	32.586	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	663	ASN	0	-0.076	-0.029	34.782	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	664	GLU	-1	-0.905	-0.959	36.209	0.061	0.061	0.000	0.000	0.000	0.000
106	A	665	PHE	0	0.035	0.016	36.996	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	666	LEU	0	-0.035	-0.017	38.261	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	667	ARG	1	0.882	0.938	39.682	-0.068	-0.068	0.000	0.000	0.000	0.000
109	A	668	SER	0	-0.091	-0.035	41.586	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	669	MET	0	-0.030	-0.011	42.562	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	670	SER	0	-0.012	-0.005	44.940	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	671	PRO	0	-0.055	-0.016	47.114	0.000	0.000	0.000	0.000	0.000	0.000
113	A	694	PRO	0	-0.022	-0.032	49.291	0.000	0.000	0.000	0.000	0.000	0.000
114	A	695	PRO	0	0.003	0.019	47.899	0.001	0.001	0.000	0.000	0.000	0.000
115	A	696	LEU	0	0.012	0.017	41.997	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	697	SER	0	-0.026	-0.048	46.342	0.000	0.000	0.000	0.000	0.000	0.000
117	A	698	CYS	0	0.044	0.003	46.237	0.001	0.001	0.000	0.000	0.000	0.000
118	A	699	ALA	0	0.001	0.001	45.656	0.001	0.001	0.000	0.000	0.000	0.000
119	A	700	GLU	-1	-0.775	-0.857	43.032	0.025	0.025	0.000	0.000	0.000	0.000
120	A	701	GLN	0	0.011	0.013	41.494	0.000	0.000	0.000	0.000	0.000	0.000
121	A	702	LEU	0	0.021	0.001	40.896	0.003	0.003	0.000	0.000	0.000	0.000
122	A	703	CYS	0	-0.021	0.004	39.510	0.000	0.000	0.000	0.000	0.000	0.000
123	A	704	ILE	0	0.031	0.016	36.315	0.001	0.001	0.000	0.000	0.000	0.000
124	A	705	ALA	0	0.025	0.012	35.969	0.003	0.003	0.000	0.000	0.000	0.000
125	A	706	ARG	1	0.924	0.961	36.144	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	707	GLN	0	-0.019	-0.010	33.062	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	708	VAL	0	0.058	0.034	31.444	0.002	0.002	0.000	0.000	0.000	0.000
128	A	709	ALA	0	-0.007	-0.001	31.200	0.004	0.004	0.000	0.000	0.000	0.000
129	A	710	ALA	0	-0.024	-0.014	31.721	0.000	0.000	0.000	0.000	0.000	0.000
130	A	711	GLY	0	0.021	0.014	27.814	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	712	MET	0	0.009	0.003	26.974	0.006	0.006	0.000	0.000	0.000	0.000
132	A	713	ALA	0	-0.027	-0.014	27.946	0.002	0.002	0.000	0.000	0.000	0.000
133	A	714	TYR	0	0.024	0.025	21.252	0.000	0.000	0.000	0.000	0.000	0.000
134	A	715	LEU	0	0.014	0.002	21.968	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	716	SER	0	-0.010	-0.003	23.618	0.002	0.002	0.000	0.000	0.000	0.000
136	A	717	GLU	-1	-0.935	-0.945	24.039	0.005	0.005	0.000	0.000	0.000	0.000
137	A	718	ARG	1	0.888	0.950	16.686	-0.043	-0.043	0.000	0.000	0.000	0.000
138	A	719	LYS	1	0.742	0.851	20.614	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	720	PHE	0	-0.008	-0.004	18.085	0.019	0.019	0.000	0.000	0.000	0.000
140	A	721	VAL	0	-0.034	-0.018	21.762	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	722	HIS	0	-0.036	-0.026	22.886	0.020	0.020	0.000	0.000	0.000	0.000
142	A	723	ARG	1	0.891	0.933	23.067	-0.176	-0.176	0.000	0.000	0.000	0.000
143	A	724	ASP	-1	-0.762	-0.842	26.572	0.140	0.140	0.000	0.000	0.000	0.000
144	A	725	LEU	0	0.008	0.021	28.069	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	726	ALA	0	0.069	0.011	29.821	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	727	THR	0	-0.057	-0.059	31.636	0.003	0.003	0.000	0.000	0.000	0.000
147	A	728	ARG	1	0.838	0.914	31.022	-0.108	-0.108	0.000	0.000	0.000	0.000
148	A	729	ASN	0	-0.050	-0.012	27.424	0.005	0.005	0.000	0.000	0.000	0.000
149	A	730	CYS	0	-0.084	-0.028	27.856	0.002	0.002	0.000	0.000	0.000	0.000
150	A	731	LEU	0	-0.002	-0.001	26.561	0.000	0.000	0.000	0.000	0.000	0.000
151	A	732	VAL	0	0.017	0.004	30.395	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	733	GLY	0	0.008	-0.003	32.338	0.002	0.002	0.000	0.000	0.000	0.000
153	A	734	GLU	-1	-0.802	-0.884	33.041	0.026	0.026	0.000	0.000	0.000	0.000
154	A	735	ASN	0	-0.071	-0.052	35.567	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	736	MET	0	-0.021	0.007	37.207	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	737	VAL	0	0.015	0.032	31.322	0.001	0.001	0.000	0.000	0.000	0.000
157	A	738	VAL	0	-0.007	-0.009	32.102	0.004	0.004	0.000	0.000	0.000	0.000
158	A	739	LYS	1	0.808	0.897	26.077	-0.042	-0.042	0.000	0.000	0.000	0.000
159	A	740	ILE	0	-0.008	-0.005	25.459	0.005	0.005	0.000	0.000	0.000	0.000
160	A	741	ALA	0	0.007	-0.004	23.537	0.000	0.000	0.000	0.000	0.000	0.000
161	A	742	ASP	-1	-0.789	-0.903	22.254	0.185	0.185	0.000	0.000	0.000	0.000
162	A	743	PHE	0	-0.038	-0.020	21.651	0.024	0.024	0.000	0.000	0.000	0.000
163	A	744	GLY	0	0.002	0.014	22.799	0.014	0.014	0.000	0.000	0.000	0.000
164	A	745	LEU	0	-0.014	-0.013	23.944	0.002	0.002	0.000	0.000	0.000	0.000
165	A	746	SER	0	0.025	-0.006	27.014	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	747	ARG	1	0.844	0.934	26.782	-0.178	-0.178	0.000	0.000	0.000	0.000
167	A	748	ASN	0	-0.098	-0.048	29.271	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	749	ILE	0	0.027	0.003	30.376	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	750	TYR	0	-0.026	-0.046	32.443	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	751	SER	0	0.011	0.016	33.793	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	752	ALA	0	-0.017	-0.017	34.728	0.001	0.001	0.000	0.000	0.000	0.000
172	A	753	ASP	-1	-0.810	-0.894	34.505	0.082	0.082	0.000	0.000	0.000	0.000
173	A	754	TYR	0	-0.084	-0.080	29.094	0.002	0.002	0.000	0.000	0.000	0.000
174	A	755	TYR	0	-0.100	-0.073	34.327	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	756	LYS	1	0.884	0.940	33.297	-0.105	-0.105	0.000	0.000	0.000	0.000
176	A	757	ALA	0	0.058	0.041	35.131	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	758	ASP	-1	-0.888	-0.966	35.269	0.108	0.108	0.000	0.000	0.000	0.000
178	A	759	GLY	0	-0.048	-0.016	33.701	0.005	0.005	0.000	0.000	0.000	0.000
179	A	760	ASN	0	-0.106	-0.047	30.996	0.013	0.013	0.000	0.000	0.000	0.000
180	A	761	ASP	-1	-0.866	-0.946	27.020	0.205	0.205	0.000	0.000	0.000	0.000
181	A	762	ALA	0	-0.064	-0.021	29.605	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	763	ILE	0	0.054	0.027	29.723	0.009	0.009	0.000	0.000	0.000	0.000
183	A	764	PRO	0	0.032	0.039	30.260	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	765	ILE	0	0.020	-0.008	33.217	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	766	ARG	1	0.801	0.897	36.271	-0.075	-0.075	0.000	0.000	0.000	0.000
186	A	767	TRP	0	-0.025	-0.037	33.882	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	768	MET	0	-0.058	-0.016	31.670	0.002	0.002	0.000	0.000	0.000	0.000
188	A	769	PRO	0	0.025	0.040	33.300	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	770	PRO	0	0.069	0.011	35.575	0.005	0.005	0.000	0.000	0.000	0.000
190	A	771	GLU	-1	-0.753	-0.842	32.831	0.082	0.082	0.000	0.000	0.000	0.000
191	A	772	SER	0	-0.028	-0.031	31.165	0.004	0.004	0.000	0.000	0.000	0.000
192	A	773	ILE	0	-0.032	-0.016	32.570	0.007	0.007	0.000	0.000	0.000	0.000
193	A	774	PHE	0	-0.043	-0.030	35.137	0.001	0.001	0.000	0.000	0.000	0.000
194	A	775	TYR	0	-0.059	-0.029	33.918	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	776	ASN	0	-0.006	0.017	27.125	0.008	0.008	0.000	0.000	0.000	0.000
196	A	777	ARG	1	0.933	0.972	28.787	-0.075	-0.075	0.000	0.000	0.000	0.000
197	A	778	TYR	0	0.013	0.010	26.071	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	779	THR	0	-0.042	-0.046	26.299	0.008	0.008	0.000	0.000	0.000	0.000
199	A	780	THR	0	0.078	0.033	27.264	0.003	0.003	0.000	0.000	0.000	0.000
200	A	781	GLU	-1	-0.797	-0.897	28.508	0.072	0.072	0.000	0.000	0.000	0.000
201	A	782	SER	0	-0.023	-0.017	29.885	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	783	ASP	-1	-0.761	-0.882	27.125	0.118	0.118	0.000	0.000	0.000	0.000
203	A	784	VAL	0	-0.040	-0.016	30.721	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	785	TRP	0	0.017	0.030	33.801	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	786	ALA	0	0.015	0.009	32.314	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	787	TYR	0	-0.011	-0.038	33.445	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	788	GLY	0	0.034	0.016	35.020	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	789	VAL	0	-0.043	-0.017	36.935	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	790	VAL	0	0.000	0.019	33.565	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	791	LEU	0	-0.040	-0.016	37.012	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	792	TRP	0	0.031	-0.005	39.923	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	793	GLU	-1	-0.722	-0.834	36.250	0.073	0.073	0.000	0.000	0.000	0.000
213	A	794	ILE	0	-0.019	-0.005	37.021	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	795	PHE	0	-0.015	-0.034	40.971	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	796	SER	0	-0.028	-0.011	43.643	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	797	TYR	0	-0.055	-0.041	43.260	0.000	0.000	0.000	0.000	0.000	0.000
217	A	798	GLY	0	0.070	0.036	40.205	0.001	0.001	0.000	0.000	0.000	0.000
218	A	799	LEU	0	-0.024	0.002	40.882	0.004	0.004	0.000	0.000	0.000	0.000
219	A	800	GLN	0	-0.052	-0.034	39.013	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	801	PRO	0	0.027	0.016	39.459	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	802	TYR	0	0.022	-0.017	40.707	0.001	0.001	0.000	0.000	0.000	0.000
222	A	803	TYR	0	0.014	0.020	44.890	0.001	0.001	0.000	0.000	0.000	0.000
223	A	804	GLY	0	-0.016	-0.004	46.086	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	805	MET	0	-0.031	0.010	45.680	0.000	0.000	0.000	0.000	0.000	0.000
225	A	806	ALA	0	0.033	0.017	44.637	0.003	0.003	0.000	0.000	0.000	0.000
226	A	807	HIS	0	0.036	-0.008	38.000	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	808	GLU	-1	-0.832	-0.900	41.765	0.076	0.076	0.000	0.000	0.000	0.000
228	A	809	GLU	-1	-0.853	-0.929	43.451	0.053	0.053	0.000	0.000	0.000	0.000
229	A	810	VAL	0	-0.016	0.000	41.037	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	811	ILE	0	-0.008	0.001	38.989	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	812	TYR	0	-0.003	-0.008	42.203	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	813	TYR	0	0.021	0.009	45.556	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	814	VAL	0	0.029	0.003	40.439	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	815	ARG	1	0.858	0.943	43.198	-0.060	-0.060	0.000	0.000	0.000	0.000
235	A	816	ASP	-1	-0.984	-0.991	44.221	0.047	0.047	0.000	0.000	0.000	0.000
236	A	817	GLY	0	-0.082	-0.035	45.808	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	818	ASN	0	-0.082	-0.022	46.824	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	819	ILE	0	0.007	-0.002	44.192	0.003	0.003	0.000	0.000	0.000	0.000
239	A	820	LEU	0	-0.003	0.023	41.791	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	821	ALA	0	0.032	0.022	46.122	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	822	CYS	0	-0.006	-0.016	47.730	0.001	0.001	0.000	0.000	0.000	0.000
242	A	823	PRO	0	-0.004	0.006	45.909	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	824	GLU	-1	-0.863	-0.930	49.029	0.028	0.028	0.000	0.000	0.000	0.000
244	A	825	ASN	0	-0.041	-0.029	50.753	0.000	0.000	0.000	0.000	0.000	0.000
245	A	826	CYS	0	-0.025	0.006	46.959	0.000	0.000	0.000	0.000	0.000	0.000
246	A	827	PRO	0	0.004	0.014	47.583	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	828	LEU	0	0.075	0.023	48.793	0.001	0.001	0.000	0.000	0.000	0.000
248	A	829	GLU	-1	-0.847	-0.895	48.417	0.020	0.020	0.000	0.000	0.000	0.000
249	A	830	LEU	0	0.016	0.009	42.205	0.000	0.000	0.000	0.000	0.000	0.000
250	A	831	TYR	0	0.007	-0.018	44.775	0.001	0.001	0.000	0.000	0.000	0.000
251	A	832	ASN	0	-0.021	-0.032	46.177	0.003	0.003	0.000	0.000	0.000	0.000
252	A	833	LEU	0	0.000	0.014	39.883	0.001	0.001	0.000	0.000	0.000	0.000
253	A	834	MET	0	0.015	0.016	41.692	0.003	0.003	0.000	0.000	0.000	0.000
254	A	835	ARG	1	0.954	0.974	42.171	-0.031	-0.031	0.000	0.000	0.000	0.000
255	A	836	LEU	0	-0.014	0.015	42.129	0.001	0.001	0.000	0.000	0.000	0.000
256	A	837	CYS	0	-0.055	-0.025	38.062	0.001	0.001	0.000	0.000	0.000	0.000
257	A	838	TRP	0	-0.020	-0.019	38.466	0.002	0.002	0.000	0.000	0.000	0.000
258	A	839	SER	0	0.030	0.017	40.580	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	840	LYS	1	0.974	0.972	39.860	-0.047	-0.047	0.000	0.000	0.000	0.000
260	A	841	LEU	0	-0.020	0.000	38.982	0.005	0.005	0.000	0.000	0.000	0.000
261	A	842	PRO	0	0.028	0.004	34.205	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	843	ALA	0	-0.030	-0.025	36.287	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	844	ASP	-1	-0.888	-0.942	37.180	0.035	0.035	0.000	0.000	0.000	0.000
264	A	845	ARG	1	0.652	0.816	34.564	-0.068	-0.068	0.000	0.000	0.000	0.000
265	A	846	PRO	0	0.009	0.005	37.397	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	847	SER	0	0.067	0.045	33.554	0.004	0.004	0.000	0.000	0.000	0.000
267	A	848	PHE	0	0.096	0.022	30.430	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	849	CYS	0	-0.015	-0.001	32.260	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	850	SER	0	-0.005	-0.011	34.359	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	851	ILE	0	-0.002	0.014	35.368	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	852	HIS	0	0.023	0.014	34.560	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	853	ARG	1	0.813	0.897	36.713	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	854	ILE	0	-0.011	-0.006	39.417	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	855	LEU	0	0.025	0.000	37.761	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	856	GLN	0	-0.016	-0.011	37.952	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	857	ARG	1	0.847	0.893	40.853	-0.019	-0.019	0.000	0.000	0.000	0.000
277	A	858	MET	0	-0.116	-0.041	43.938	0.000	0.000	0.000	0.000	0.000	0.000
278	A	859	CYS	0	-0.047	-0.008	42.060	0.002	0.002	0.000	0.000	0.000	0.000
279	A	860	GLU	-1	-0.870	-0.923	44.269	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:560:LEU)