FMO DATABASE

FMODB ID: YZLZ2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4063791.235558
FMO2-HF: Nuclear repulsion	3948280.749312
FMO2-HF: Total energy	-115510.486246
FMO2-MP2: Total energy	-115834.667565

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.
-1.01	1.194	1.654	-1.005	-2.852	-0.002

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 : 0.006 / q_NPA : -0.006

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	0.038	0.000	3.882	-0.882	0.968	-0.013	-0.707	-1.130	0.001
4	A	563	LYS	1	0.868	0.937	5.019	0.265	0.387	-0.001	-0.005	-0.115	0.000
5	A	564	LEU	0	0.008	0.002	6.280	0.127	0.127	0.000	0.000	0.000	0.000
6	A	565	LEU	0	0.001	-0.004	2.323	-0.710	-0.478	1.668	-0.293	-1.607	-0.003
7	A	566	SER	0	-0.102	-0.061	6.757	0.037	0.037	0.000	0.000	0.000	0.000
8	A	567	LEU	0	0.002	0.008	9.601	0.034	0.034	0.000	0.000	0.000	0.000
9	A	568	GLU	-1	-0.784	-0.870	8.942	0.389	0.389	0.000	0.000	0.000	0.000
10	A	569	TYR	0	-0.006	-0.032	11.070	-0.049	-0.049	0.000	0.000	0.000	0.000
11	A	570	PRO	0	-0.008	-0.014	14.476	0.038	0.038	0.000	0.000	0.000	0.000
12	A	571	ARG	1	0.903	0.932	12.145	-0.307	-0.307	0.000	0.000	0.000	0.000
13	A	572	ASN	0	-0.043	-0.031	17.041	0.010	0.010	0.000	0.000	0.000	0.000
14	A	573	ASN	0	-0.029	-0.006	19.671	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	574	ILE	0	-0.022	-0.006	17.634	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	575	GLU	-1	-0.840	-0.890	21.942	0.056	0.056	0.000	0.000	0.000	0.000
17	A	576	TYR	0	-0.044	-0.056	25.775	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	577	VAL	0	-0.045	-0.010	26.826	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	578	ARG	1	0.923	0.946	29.062	-0.090	-0.090	0.000	0.000	0.000	0.000
20	A	579	ASP	-1	-0.778	-0.849	27.635	0.136	0.136	0.000	0.000	0.000	0.000
21	A	580	ILE	0	-0.073	-0.033	26.314	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	581	GLY	0	0.031	0.017	27.934	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	582	GLU	-1	-0.929	-0.960	26.077	0.169	0.169	0.000	0.000	0.000	0.000
24	A	583	GLY	0	0.046	0.016	24.573	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	584	ALA	0	-0.022	-0.010	22.224	0.003	0.003	0.000	0.000	0.000	0.000
26	A	585	PHE	0	0.043	0.018	16.761	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	586	GLY	0	0.025	0.007	20.021	0.010	0.010	0.000	0.000	0.000	0.000
28	A	587	ARG	1	0.873	0.938	22.095	-0.160	-0.160	0.000	0.000	0.000	0.000
29	A	588	VAL	0	0.011	-0.001	22.314	0.021	0.021	0.000	0.000	0.000	0.000
30	A	589	PHE	0	-0.016	-0.019	21.318	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	590	GLN	0	0.031	0.002	24.589	0.006	0.006	0.000	0.000	0.000	0.000
32	A	591	ALA	0	0.006	-0.007	23.587	0.000	0.000	0.000	0.000	0.000	0.000
33	A	592	ARG	1	0.852	0.917	25.689	-0.051	-0.051	0.000	0.000	0.000	0.000
34	A	593	ALA	0	0.038	0.015	21.008	0.007	0.007	0.000	0.000	0.000	0.000
35	A	594	PRO	0	-0.008	-0.013	23.034	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	595	GLY	0	0.011	0.011	22.257	0.000	0.000	0.000	0.000	0.000	0.000
37	A	596	LEU	0	-0.043	-0.008	17.614	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	597	LEU	0	0.006	0.013	19.840	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	598	PRO	0	-0.008	-0.024	20.937	0.002	0.002	0.000	0.000	0.000	0.000
40	A	599	TYR	0	-0.038	-0.002	23.911	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	600	GLU	-1	-0.816	-0.892	26.089	0.020	0.020	0.000	0.000	0.000	0.000
42	A	601	PRO	0	-0.033	-0.010	26.757	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	602	PHE	0	-0.001	-0.031	25.752	0.001	0.001	0.000	0.000	0.000	0.000
44	A	603	THR	0	-0.004	0.010	23.146	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	604	MET	0	-0.047	0.014	25.025	0.009	0.009	0.000	0.000	0.000	0.000
46	A	605	VAL	0	0.006	-0.013	21.183	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	606	ALA	0	-0.006	-0.004	23.398	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	607	VAL	0	0.005	-0.001	18.939	0.014	0.014	0.000	0.000	0.000	0.000
49	A	608	LYS	1	0.856	0.928	17.930	-0.328	-0.328	0.000	0.000	0.000	0.000
50	A	609	MET	0	-0.022	-0.016	17.644	0.021	0.021	0.000	0.000	0.000	0.000
51	A	610	LEU	0	-0.070	-0.020	14.053	0.001	0.001	0.000	0.000	0.000	0.000
52	A	611	LYS	1	0.904	0.939	17.678	-0.257	-0.257	0.000	0.000	0.000	0.000
53	A	612	GLU	-1	-0.881	-0.943	17.765	0.293	0.293	0.000	0.000	0.000	0.000
54	A	613	GLU	-1	-0.877	-0.955	18.215	0.267	0.267	0.000	0.000	0.000	0.000
55	A	614	ALA	0	-0.040	-0.011	17.067	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	615	SER	0	-0.015	-0.042	17.396	0.026	0.026	0.000	0.000	0.000	0.000
57	A	616	ALA	0	0.019	0.001	13.350	0.048	0.048	0.000	0.000	0.000	0.000
58	A	617	ASP	-1	-0.810	-0.880	13.163	0.567	0.567	0.000	0.000	0.000	0.000
59	A	618	MET	0	0.024	0.021	14.828	0.057	0.057	0.000	0.000	0.000	0.000
60	A	619	GLN	0	-0.019	-0.020	9.686	-0.155	-0.155	0.000	0.000	0.000	0.000
61	A	620	ALA	0	-0.013	-0.007	10.339	0.164	0.164	0.000	0.000	0.000	0.000
62	A	621	ASP	-1	-0.804	-0.893	11.271	0.638	0.638	0.000	0.000	0.000	0.000
63	A	622	PHE	0	-0.014	-0.006	12.204	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	623	GLN	0	0.009	-0.010	6.094	-0.351	-0.351	0.000	0.000	0.000	0.000
65	A	624	ARG	1	0.770	0.869	9.489	-0.457	-0.457	0.000	0.000	0.000	0.000
66	A	625	GLU	-1	-0.838	-0.914	11.321	0.269	0.269	0.000	0.000	0.000	0.000
67	A	626	ALA	0	0.002	0.004	9.949	-0.091	-0.091	0.000	0.000	0.000	0.000
68	A	627	ALA	0	-0.032	-0.024	8.299	-0.132	-0.132	0.000	0.000	0.000	0.000
69	A	628	LEU	0	-0.038	-0.008	10.044	-0.169	-0.169	0.000	0.000	0.000	0.000
70	A	629	MET	0	0.014	0.009	13.719	-0.087	-0.087	0.000	0.000	0.000	0.000
71	A	630	ALA	0	0.007	0.007	11.339	-0.062	-0.062	0.000	0.000	0.000	0.000
72	A	631	GLU	-1	-0.851	-0.902	11.572	-0.227	-0.227	0.000	0.000	0.000	0.000
73	A	632	PHE	0	-0.060	-0.016	15.020	-0.032	-0.032	0.000	0.000	0.000	0.000
74	A	633	ASP	-1	-0.818	-0.901	18.622	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	634	ASN	0	0.024	0.009	20.818	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	635	PRO	0	0.015	0.008	24.569	0.006	0.006	0.000	0.000	0.000	0.000
77	A	636	ASN	0	-0.036	-0.032	27.387	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	637	ILE	0	-0.030	-0.011	22.006	0.007	0.007	0.000	0.000	0.000	0.000
79	A	638	VAL	0	-0.031	-0.009	22.049	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	639	LYS	1	0.852	0.915	18.847	0.024	0.024	0.000	0.000	0.000	0.000
81	A	640	LEU	0	-0.041	-0.014	12.990	0.009	0.009	0.000	0.000	0.000	0.000
82	A	641	LEU	0	-0.032	-0.028	17.116	-0.029	-0.029	0.000	0.000	0.000	0.000
83	A	642	GLY	0	0.042	0.018	14.726	-0.034	-0.034	0.000	0.000	0.000	0.000
84	A	643	VAL	0	-0.056	-0.019	9.532	0.059	0.059	0.000	0.000	0.000	0.000
85	A	644	CYS	0	-0.015	0.004	11.940	-0.067	-0.067	0.000	0.000	0.000	0.000
86	A	645	ALA	0	0.003	-0.014	7.577	0.059	0.059	0.000	0.000	0.000	0.000
87	A	646	VAL	0	-0.022	-0.012	6.984	0.122	0.122	0.000	0.000	0.000	0.000
88	A	647	GLY	0	-0.014	0.002	9.136	-0.090	-0.090	0.000	0.000	0.000	0.000
89	A	648	LYS	1	0.798	0.918	11.815	-0.390	-0.390	0.000	0.000	0.000	0.000
90	A	649	PRO	0	0.111	0.054	14.624	-0.037	-0.037	0.000	0.000	0.000	0.000
91	A	650	MET	0	-0.031	0.004	8.920	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	651	CYS	0	-0.067	-0.035	13.480	-0.051	-0.051	0.000	0.000	0.000	0.000
93	A	652	LEU	0	-0.002	0.007	11.967	0.041	0.041	0.000	0.000	0.000	0.000
94	A	653	LEU	0	0.009	0.010	15.570	-0.023	-0.023	0.000	0.000	0.000	0.000
95	A	654	PHE	0	0.037	0.011	16.939	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	655	GLU	-1	-0.743	-0.849	20.441	0.051	0.051	0.000	0.000	0.000	0.000
97	A	656	TYR	0	-0.050	-0.007	23.781	0.011	0.011	0.000	0.000	0.000	0.000
98	A	657	MET	0	-0.055	-0.016	26.765	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	658	ALA	0	0.004	-0.016	28.989	0.003	0.003	0.000	0.000	0.000	0.000
100	A	659	TYR	0	-0.084	-0.066	31.999	0.001	0.001	0.000	0.000	0.000	0.000
101	A	660	GLY	0	0.038	0.043	32.403	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	661	ASP	-1	-0.766	-0.877	31.472	0.089	0.089	0.000	0.000	0.000	0.000
103	A	662	LEU	0	-0.008	-0.020	32.507	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	663	ASN	0	-0.063	-0.026	34.696	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	664	GLU	-1	-0.913	-0.962	35.983	0.068	0.068	0.000	0.000	0.000	0.000
106	A	665	PHE	0	0.015	0.008	36.605	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	666	LEU	0	-0.048	-0.021	38.044	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	667	ARG	1	0.881	0.935	39.134	-0.073	-0.073	0.000	0.000	0.000	0.000
109	A	668	SER	0	-0.090	-0.043	41.157	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	669	MET	0	-0.024	-0.003	42.420	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	670	SER	0	0.026	0.013	44.734	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	671	PRO	0	-0.073	-0.024	46.813	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	694	PRO	0	-0.024	-0.032	49.394	0.000	0.000	0.000	0.000	0.000	0.000
114	A	695	PRO	0	0.004	0.020	47.486	0.001	0.001	0.000	0.000	0.000	0.000
115	A	696	LEU	0	0.006	0.008	41.523	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	697	SER	0	-0.033	-0.043	45.973	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	698	CYS	0	0.043	0.005	45.799	0.001	0.001	0.000	0.000	0.000	0.000
118	A	699	ALA	0	0.010	0.012	45.355	0.001	0.001	0.000	0.000	0.000	0.000
119	A	700	GLU	-1	-0.778	-0.858	42.543	0.029	0.029	0.000	0.000	0.000	0.000
120	A	701	GLN	0	0.012	0.008	41.098	0.000	0.000	0.000	0.000	0.000	0.000
121	A	702	LEU	0	0.029	0.003	40.645	0.003	0.003	0.000	0.000	0.000	0.000
122	A	703	CYS	0	-0.006	0.008	39.422	0.000	0.000	0.000	0.000	0.000	0.000
123	A	704	ILE	0	0.027	0.010	36.182	0.001	0.001	0.000	0.000	0.000	0.000
124	A	705	ALA	0	0.018	0.015	35.738	0.003	0.003	0.000	0.000	0.000	0.000
125	A	706	ARG	1	0.897	0.945	35.715	-0.022	-0.022	0.000	0.000	0.000	0.000
126	A	707	GLN	0	-0.017	-0.012	32.886	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	708	VAL	0	0.065	0.031	30.961	0.002	0.002	0.000	0.000	0.000	0.000
128	A	709	ALA	0	-0.007	-0.004	31.059	0.003	0.003	0.000	0.000	0.000	0.000
129	A	710	ALA	0	-0.010	-0.004	31.477	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	711	GLY	0	0.013	0.012	27.519	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	712	MET	0	0.011	0.006	26.779	0.006	0.006	0.000	0.000	0.000	0.000
132	A	713	ALA	0	-0.027	-0.017	27.922	0.001	0.001	0.000	0.000	0.000	0.000
133	A	714	TYR	0	-0.009	-0.004	21.464	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	715	LEU	0	0.003	-0.002	21.886	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	716	SER	0	0.003	-0.002	23.667	0.003	0.003	0.000	0.000	0.000	0.000
136	A	717	GLU	-1	-0.931	-0.967	23.955	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	718	ARG	1	0.855	0.930	16.992	-0.036	-0.036	0.000	0.000	0.000	0.000
138	A	719	LYS	1	0.761	0.878	20.507	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	720	PHE	0	0.004	0.006	17.603	0.016	0.016	0.000	0.000	0.000	0.000
140	A	721	VAL	0	-0.024	-0.016	21.637	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	722	HIS	0	-0.057	-0.036	22.616	0.019	0.019	0.000	0.000	0.000	0.000
142	A	723	ARG	1	0.897	0.939	22.868	-0.168	-0.168	0.000	0.000	0.000	0.000
143	A	724	ASP	-1	-0.770	-0.844	26.429	0.144	0.144	0.000	0.000	0.000	0.000
144	A	725	LEU	0	0.016	0.018	28.165	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	726	ALA	0	0.055	0.017	29.796	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	727	THR	0	-0.055	-0.073	31.403	0.003	0.003	0.000	0.000	0.000	0.000
147	A	728	ARG	1	0.839	0.910	30.924	-0.111	-0.111	0.000	0.000	0.000	0.000
148	A	729	ASN	0	-0.055	-0.001	27.314	0.009	0.009	0.000	0.000	0.000	0.000
149	A	730	CYS	0	-0.084	-0.035	27.630	0.001	0.001	0.000	0.000	0.000	0.000
150	A	731	LEU	0	0.003	0.005	26.364	0.000	0.000	0.000	0.000	0.000	0.000
151	A	732	VAL	0	0.027	0.007	30.123	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	733	GLY	0	0.015	0.004	32.229	0.003	0.003	0.000	0.000	0.000	0.000
153	A	734	GLU	-1	-0.782	-0.866	33.023	0.031	0.031	0.000	0.000	0.000	0.000
154	A	735	ASN	0	-0.082	-0.060	35.539	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	736	MET	0	-0.023	0.011	36.912	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	737	VAL	0	0.017	0.027	31.039	0.001	0.001	0.000	0.000	0.000	0.000
157	A	738	VAL	0	-0.014	-0.012	31.882	0.005	0.005	0.000	0.000	0.000	0.000
158	A	739	LYS	1	0.786	0.884	25.902	-0.054	-0.054	0.000	0.000	0.000	0.000
159	A	740	ILE	0	0.006	0.007	25.228	0.006	0.006	0.000	0.000	0.000	0.000
160	A	741	ALA	0	0.010	-0.003	23.203	0.002	0.002	0.000	0.000	0.000	0.000
161	A	742	ASP	-1	-0.794	-0.892	21.948	0.194	0.194	0.000	0.000	0.000	0.000
162	A	743	PHE	0	0.017	0.008	21.151	0.029	0.029	0.000	0.000	0.000	0.000
163	A	744	GLY	0	-0.013	-0.004	22.764	0.014	0.014	0.000	0.000	0.000	0.000
164	A	745	LEU	0	-0.015	-0.014	23.875	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	746	SER	0	0.024	0.004	27.030	-0.012	-0.012	0.000	0.000	0.000	0.000
166	A	747	ARG	1	0.840	0.912	26.152	-0.186	-0.186	0.000	0.000	0.000	0.000
167	A	748	ASN	0	-0.087	-0.038	29.296	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	749	ILE	0	0.028	0.002	30.287	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	750	TYR	0	-0.031	-0.036	32.313	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	751	SER	0	-0.019	-0.001	33.346	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	752	ALA	0	-0.013	-0.023	34.247	0.000	0.000	0.000	0.000	0.000	0.000
172	A	753	ASP	-1	-0.804	-0.893	34.543	0.084	0.084	0.000	0.000	0.000	0.000
173	A	754	TYR	0	-0.102	-0.079	29.029	0.000	0.000	0.000	0.000	0.000	0.000
174	A	755	TYR	0	-0.076	-0.049	34.384	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	756	LYS	1	0.852	0.907	32.841	-0.107	-0.107	0.000	0.000	0.000	0.000
176	A	757	ALA	0	0.041	0.035	34.713	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	758	ASP	-1	-0.881	-0.960	34.753	0.106	0.106	0.000	0.000	0.000	0.000
178	A	759	GLY	0	-0.043	-0.008	33.119	0.004	0.004	0.000	0.000	0.000	0.000
179	A	760	ASN	0	-0.099	-0.042	30.180	0.012	0.012	0.000	0.000	0.000	0.000
180	A	761	ASP	-1	-0.821	-0.912	26.989	0.206	0.206	0.000	0.000	0.000	0.000
181	A	762	ALA	0	-0.079	-0.031	28.613	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	763	ILE	0	0.051	0.024	29.175	0.009	0.009	0.000	0.000	0.000	0.000
183	A	764	PRO	0	0.039	0.034	29.828	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	765	ILE	0	0.013	-0.026	32.778	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	766	ARG	1	0.796	0.898	35.785	-0.077	-0.077	0.000	0.000	0.000	0.000
186	A	767	TRP	0	-0.011	-0.035	33.651	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	768	MET	0	-0.059	-0.006	31.662	0.002	0.002	0.000	0.000	0.000	0.000
188	A	769	PRO	0	0.033	0.035	32.936	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	770	PRO	0	0.042	0.001	35.285	0.005	0.005	0.000	0.000	0.000	0.000
190	A	771	GLU	-1	-0.754	-0.846	32.392	0.077	0.077	0.000	0.000	0.000	0.000
191	A	772	SER	0	-0.028	-0.034	30.754	0.004	0.004	0.000	0.000	0.000	0.000
192	A	773	ILE	0	-0.041	-0.013	32.156	0.007	0.007	0.000	0.000	0.000	0.000
193	A	774	PHE	0	-0.042	-0.020	34.935	0.001	0.001	0.000	0.000	0.000	0.000
194	A	775	TYR	0	-0.045	-0.025	33.462	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	776	ASN	0	-0.009	0.006	26.355	0.007	0.007	0.000	0.000	0.000	0.000
196	A	777	ARG	1	0.880	0.936	28.060	-0.065	-0.065	0.000	0.000	0.000	0.000
197	A	778	TYR	0	0.018	0.013	25.813	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	779	THR	0	-0.028	-0.038	25.802	0.008	0.008	0.000	0.000	0.000	0.000
199	A	780	THR	0	0.074	0.032	26.475	0.003	0.003	0.000	0.000	0.000	0.000
200	A	781	GLU	-1	-0.744	-0.853	28.287	0.067	0.067	0.000	0.000	0.000	0.000
201	A	782	SER	0	-0.036	-0.030	29.580	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	783	ASP	-1	-0.751	-0.869	26.808	0.118	0.118	0.000	0.000	0.000	0.000
203	A	784	VAL	0	-0.046	-0.013	30.366	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	785	TRP	0	0.030	0.030	33.522	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	786	ALA	0	0.003	0.008	31.943	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	787	TYR	0	-0.008	-0.040	33.077	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	788	GLY	0	0.031	0.004	34.719	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	789	VAL	0	-0.045	-0.012	36.678	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	790	VAL	0	-0.013	0.013	33.222	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	791	LEU	0	-0.027	-0.019	36.670	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	792	TRP	0	0.040	0.002	39.711	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	793	GLU	-1	-0.706	-0.819	35.907	0.077	0.077	0.000	0.000	0.000	0.000
213	A	794	ILE	0	-0.022	-0.005	36.683	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	795	PHE	0	0.011	-0.017	40.673	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	796	SER	0	-0.043	-0.014	43.512	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	797	TYR	0	-0.023	-0.032	42.992	0.001	0.001	0.000	0.000	0.000	0.000
217	A	798	GLY	0	0.063	0.035	40.022	0.001	0.001	0.000	0.000	0.000	0.000
218	A	799	LEU	0	-0.030	-0.012	40.801	0.004	0.004	0.000	0.000	0.000	0.000
219	A	800	GLN	0	-0.056	-0.034	39.021	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	801	PRO	0	0.020	0.014	38.790	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	802	TYR	0	0.030	-0.016	40.374	0.002	0.002	0.000	0.000	0.000	0.000
222	A	803	TYR	0	0.003	0.015	44.376	0.000	0.000	0.000	0.000	0.000	0.000
223	A	804	GLY	0	-0.027	-0.005	45.609	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	805	MET	0	-0.020	0.012	45.249	0.000	0.000	0.000	0.000	0.000	0.000
225	A	806	ALA	0	0.034	0.022	44.245	0.004	0.004	0.000	0.000	0.000	0.000
226	A	807	HIS	0	0.026	-0.003	38.439	0.000	0.000	0.000	0.000	0.000	0.000
227	A	808	GLU	-1	-0.811	-0.898	41.282	0.076	0.076	0.000	0.000	0.000	0.000
228	A	809	GLU	-1	-0.868	-0.928	42.972	0.053	0.053	0.000	0.000	0.000	0.000
229	A	810	VAL	0	-0.003	-0.002	40.611	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	811	ILE	0	-0.017	-0.002	38.296	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	812	TYR	0	-0.001	-0.013	41.588	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	813	TYR	0	-0.001	-0.005	45.028	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	814	VAL	0	0.044	0.019	39.770	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	815	ARG	1	0.821	0.924	42.462	-0.055	-0.055	0.000	0.000	0.000	0.000
235	A	816	ASP	-1	-0.926	-0.973	43.362	0.047	0.047	0.000	0.000	0.000	0.000
236	A	817	GLY	0	-0.060	-0.023	45.573	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	818	ASN	0	-0.090	-0.028	46.521	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	819	ILE	0	0.023	0.008	43.808	0.003	0.003	0.000	0.000	0.000	0.000
239	A	820	LEU	0	0.004	0.021	41.865	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	821	ALA	0	0.034	0.024	46.065	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	822	CYS	0	-0.021	-0.021	47.648	0.002	0.002	0.000	0.000	0.000	0.000
242	A	823	PRO	0	0.013	0.014	45.519	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	824	GLU	-1	-0.847	-0.930	48.573	0.028	0.028	0.000	0.000	0.000	0.000
244	A	825	ASN	0	-0.062	-0.035	50.342	0.000	0.000	0.000	0.000	0.000	0.000
245	A	826	CYS	0	-0.031	0.012	46.890	0.000	0.000	0.000	0.000	0.000	0.000
246	A	827	PRO	0	0.010	0.014	47.249	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	828	LEU	0	0.058	0.008	48.552	0.001	0.001	0.000	0.000	0.000	0.000
248	A	829	GLU	-1	-0.828	-0.879	47.851	0.020	0.020	0.000	0.000	0.000	0.000
249	A	830	LEU	0	0.033	0.021	41.860	0.001	0.001	0.000	0.000	0.000	0.000
250	A	831	TYR	0	0.007	-0.015	44.397	0.001	0.001	0.000	0.000	0.000	0.000
251	A	832	ASN	0	-0.023	-0.028	45.854	0.002	0.002	0.000	0.000	0.000	0.000
252	A	833	LEU	0	0.007	0.012	39.606	0.001	0.001	0.000	0.000	0.000	0.000
253	A	834	MET	0	-0.010	0.010	41.196	0.002	0.002	0.000	0.000	0.000	0.000
254	A	835	ARG	1	0.943	0.970	41.686	-0.031	-0.031	0.000	0.000	0.000	0.000
255	A	836	LEU	0	-0.009	0.009	41.790	0.001	0.001	0.000	0.000	0.000	0.000
256	A	837	CYS	0	-0.075	-0.036	37.702	0.001	0.001	0.000	0.000	0.000	0.000
257	A	838	TRP	0	-0.013	-0.016	38.081	0.002	0.002	0.000	0.000	0.000	0.000
258	A	839	SER	0	0.014	0.008	40.357	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	840	LYS	1	0.933	0.973	39.593	-0.046	-0.046	0.000	0.000	0.000	0.000
260	A	841	LEU	0	-0.006	0.009	38.479	0.005	0.005	0.000	0.000	0.000	0.000
261	A	842	PRO	0	0.028	-0.004	33.667	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	843	ALA	0	-0.021	-0.022	35.813	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	844	ASP	-1	-0.880	-0.932	36.867	0.032	0.032	0.000	0.000	0.000	0.000
264	A	845	ARG	1	0.671	0.812	34.308	-0.064	-0.064	0.000	0.000	0.000	0.000
265	A	846	PRO	0	0.007	0.001	36.625	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	847	SER	0	0.061	0.033	33.239	0.004	0.004	0.000	0.000	0.000	0.000
267	A	848	PHE	0	0.083	0.024	30.031	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	849	CYS	0	-0.016	-0.005	31.875	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	850	SER	0	-0.008	-0.006	34.054	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	851	ILE	0	-0.013	0.008	34.962	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	852	HIS	0	0.032	0.018	34.467	0.000	0.000	0.000	0.000	0.000	0.000
272	A	853	ARG	1	0.776	0.845	36.612	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	854	ILE	0	-0.010	-0.005	39.406	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	855	LEU	0	0.040	0.010	37.595	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	856	GLN	0	-0.024	-0.012	38.504	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	857	ARG	1	0.793	0.854	41.099	-0.019	-0.019	0.000	0.000	0.000	0.000
277	A	858	MET	0	-0.075	-0.023	43.881	0.000	0.000	0.000	0.000	0.000	0.000
278	A	859	CYS	0	-0.053	-0.004	41.891	0.002	0.002	0.000	0.000	0.000	0.000
279	A	860	GLU	-1	-0.820	-0.866	43.536	0.008	0.008	0.000	0.000	0.000	0.000

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