FMO DATABASE

FMODB ID: R85L8

Calculation Name: 1I9Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1I9Y

Chain ID: A

ChEMBL ID:

UniProt ID: O43001

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:

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	345
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5656501.70707
FMO2-HF: Nuclear repulsion	5517473.151399
FMO2-HF: Total energy	-139028.55567
FMO2-MP2: Total energy	-139438.747786

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:534:TYR)

Summations of interaction energy for fragment #1(A:534:TYR)

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.
-49.84	-52.611	28.744	-12.736	-13.24	-0.074

Interaction energy analysis for fragmet #1(A:534:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.081 / q_NPA : -0.090

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	536	PRO	0	0.022	0.019	2.024	-6.127	-1.731	4.653	-2.881	-6.169	0.023
4	A	537	ILE	0	0.023	0.012	3.746	-2.550	-2.329	0.042	0.198	-0.462	0.002
5	A	538	HIS	0	0.005	0.010	5.477	0.078	0.078	0.000	0.000	0.000	0.000
6	A	539	GLU	-1	-0.893	-0.920	1.590	-42.682	-50.193	24.050	-10.045	-6.496	-0.099
7	A	540	TYR	0	-0.002	-0.010	4.803	0.328	0.451	-0.001	-0.008	-0.113	0.000
8	A	541	VAL	0	0.033	0.031	7.176	0.078	0.078	0.000	0.000	0.000	0.000
9	A	542	ASN	0	-0.059	-0.033	7.687	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	543	HIS	0	-0.024	-0.005	8.127	0.414	0.414	0.000	0.000	0.000	0.000
11	A	544	GLU	-1	-0.846	-0.938	10.025	-0.539	-0.539	0.000	0.000	0.000	0.000
12	A	545	LEU	0	-0.049	-0.037	12.774	0.120	0.120	0.000	0.000	0.000	0.000
13	A	546	ARG	1	0.930	0.961	9.788	1.412	1.412	0.000	0.000	0.000	0.000
14	A	547	LYS	1	0.856	0.952	13.681	0.885	0.885	0.000	0.000	0.000	0.000
15	A	548	ARG	1	0.891	0.955	17.199	0.318	0.318	0.000	0.000	0.000	0.000
16	A	549	GLU	-1	-0.833	-0.916	16.481	-0.470	-0.470	0.000	0.000	0.000	0.000
17	A	550	ASN	0	-0.046	-0.011	19.501	0.022	0.022	0.000	0.000	0.000	0.000
18	A	551	GLU	-1	-0.887	-0.948	21.721	-0.199	-0.199	0.000	0.000	0.000	0.000
19	A	552	PHE	0	-0.077	-0.058	16.695	0.040	0.040	0.000	0.000	0.000	0.000
20	A	553	SER	0	0.012	0.012	20.785	0.021	0.021	0.000	0.000	0.000	0.000
21	A	554	GLU	-1	-0.939	-0.955	23.319	-0.088	-0.088	0.000	0.000	0.000	0.000
22	A	555	HIS	0	-0.038	-0.017	22.112	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	556	LYS	1	0.938	0.974	27.257	0.084	0.084	0.000	0.000	0.000	0.000
24	A	557	ASN	0	-0.009	-0.005	29.745	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	558	VAL	0	-0.061	-0.031	31.999	0.012	0.012	0.000	0.000	0.000	0.000
26	A	559	LYS	1	0.959	0.978	33.756	0.070	0.070	0.000	0.000	0.000	0.000
27	A	560	ILE	0	-0.004	-0.007	32.506	0.009	0.009	0.000	0.000	0.000	0.000
28	A	561	PHE	0	0.026	0.016	36.788	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	562	VAL	0	-0.014	-0.004	36.418	0.006	0.006	0.000	0.000	0.000	0.000
30	A	563	ALA	0	0.029	0.018	39.732	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	564	SER	0	0.043	0.008	42.194	0.005	0.005	0.000	0.000	0.000	0.000
32	A	565	TYR	0	-0.023	-0.008	44.092	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	566	ASN	0	0.016	0.017	47.524	0.005	0.005	0.000	0.000	0.000	0.000
34	A	567	LEU	0	0.013	-0.016	48.969	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	568	ASN	0	0.062	0.052	52.070	0.001	0.001	0.000	0.000	0.000	0.000
36	A	569	GLY	0	-0.058	-0.026	53.359	0.001	0.001	0.000	0.000	0.000	0.000
37	A	570	CYS	0	-0.055	-0.003	55.097	0.001	0.001	0.000	0.000	0.000	0.000
38	A	571	SER	0	-0.017	-0.025	55.507	0.001	0.001	0.000	0.000	0.000	0.000
39	A	572	ALA	0	0.017	0.006	54.328	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	573	THR	0	0.053	0.021	54.738	0.000	0.000	0.000	0.000	0.000	0.000
41	A	574	THR	0	0.003	-0.015	54.478	0.000	0.000	0.000	0.000	0.000	0.000
42	A	575	LYS	1	0.868	0.954	55.336	0.015	0.015	0.000	0.000	0.000	0.000
43	A	576	LEU	0	0.042	0.019	50.898	0.000	0.000	0.000	0.000	0.000	0.000
44	A	577	GLU	-1	-0.851	-0.931	51.784	-0.025	-0.025	0.000	0.000	0.000	0.000
45	A	578	ASN	0	0.054	0.031	51.742	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	579	TRP	0	-0.073	-0.046	45.920	0.000	0.000	0.000	0.000	0.000	0.000
47	A	580	LEU	0	0.008	-0.026	46.071	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	581	PHE	0	-0.070	-0.039	46.869	0.000	0.000	0.000	0.000	0.000	0.000
49	A	582	PRO	0	-0.018	0.016	46.446	0.001	0.001	0.000	0.000	0.000	0.000
50	A	583	GLU	-1	-0.860	-0.919	44.919	-0.049	-0.049	0.000	0.000	0.000	0.000
51	A	584	ASN	0	0.023	0.005	48.048	0.005	0.005	0.000	0.000	0.000	0.000
52	A	585	THR	0	-0.062	-0.038	44.132	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	586	PRO	0	-0.044	-0.037	43.071	0.003	0.003	0.000	0.000	0.000	0.000
54	A	587	LEU	0	0.052	0.043	43.896	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	588	ALA	0	-0.007	0.002	39.716	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	589	ASP	-1	-0.829	-0.898	37.022	-0.057	-0.057	0.000	0.000	0.000	0.000
57	A	590	ILE	0	0.013	-0.008	34.313	0.008	0.008	0.000	0.000	0.000	0.000
58	A	591	TYR	0	0.022	0.028	38.460	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	592	VAL	0	-0.033	-0.020	35.983	0.007	0.007	0.000	0.000	0.000	0.000
60	A	593	VAL	0	0.029	0.005	39.453	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	594	GLY	0	-0.002	-0.010	41.790	0.005	0.005	0.000	0.000	0.000	0.000
62	A	595	PHE	0	0.004	-0.006	42.544	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	596	GLN	0	-0.005	-0.016	43.033	0.002	0.002	0.000	0.000	0.000	0.000
64	A	597	GLU	-1	-0.797	-0.900	46.863	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	598	ILE	0	-0.008	-0.010	47.477	0.000	0.000	0.000	0.000	0.000	0.000
66	A	599	VAL	0	-0.052	-0.017	51.025	0.001	0.001	0.000	0.000	0.000	0.000
67	A	600	GLN	0	0.008	-0.002	52.424	0.001	0.001	0.000	0.000	0.000	0.000
68	A	601	LEU	0	-0.056	-0.030	49.045	0.003	0.003	0.000	0.000	0.000	0.000
69	A	602	THR	0	0.056	0.024	53.699	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	603	PRO	0	-0.053	-0.032	54.258	0.002	0.002	0.000	0.000	0.000	0.000
71	A	604	GLN	0	-0.022	-0.011	55.329	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	605	GLN	0	0.007	0.011	55.115	0.002	0.002	0.000	0.000	0.000	0.000
73	A	606	VAL	0	-0.006	0.006	50.954	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	607	ILE	0	-0.001	-0.011	51.672	0.000	0.000	0.000	0.000	0.000	0.000
75	A	608	SER	0	0.026	-0.003	50.781	0.001	0.001	0.000	0.000	0.000	0.000
76	A	609	ALA	0	-0.043	-0.018	48.181	0.002	0.002	0.000	0.000	0.000	0.000
77	A	610	ASP	-1	-0.766	-0.866	49.853	0.009	0.009	0.000	0.000	0.000	0.000
78	A	611	PRO	0	-0.020	-0.035	49.068	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	612	ALA	0	0.003	0.009	50.261	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	613	LYS	1	1.009	1.004	52.861	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	614	ARG	1	0.817	0.882	45.259	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	615	ARG	1	0.935	0.964	47.204	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	616	GLU	-1	-0.880	-0.935	50.605	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	617	TRP	0	0.041	0.046	49.472	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	618	GLU	-1	-0.766	-0.853	45.914	0.005	0.005	0.000	0.000	0.000	0.000
86	A	619	SER	0	-0.064	-0.007	48.656	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	620	CYS	0	-0.054	-0.031	51.692	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	621	VAL	0	0.026	0.005	46.160	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	622	LYS	1	0.937	0.979	47.112	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	623	ARG	1	0.912	0.934	49.098	0.005	0.005	0.000	0.000	0.000	0.000
91	A	624	LEU	0	0.006	0.013	50.658	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	625	LEU	0	-0.014	-0.009	44.943	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	626	ASN	0	-0.013	-0.014	48.763	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	627	GLY	0	0.006	0.029	50.692	0.000	0.000	0.000	0.000	0.000	0.000
95	A	628	LYS	1	0.889	0.952	49.833	0.032	0.032	0.000	0.000	0.000	0.000
96	A	629	CYS	0	-0.074	-0.016	48.288	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	630	THR	0	-0.015	-0.006	50.899	0.002	0.002	0.000	0.000	0.000	0.000
98	A	631	SER	0	-0.021	-0.003	51.859	0.002	0.002	0.000	0.000	0.000	0.000
99	A	632	GLY	0	0.010	0.007	50.012	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	633	PRO	0	-0.032	-0.023	46.283	0.000	0.000	0.000	0.000	0.000	0.000
101	A	634	GLY	0	0.071	0.042	47.506	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	635	TYR	0	-0.080	-0.079	42.316	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	636	VAL	0	0.004	0.001	41.529	0.003	0.003	0.000	0.000	0.000	0.000
104	A	637	GLN	0	-0.048	-0.036	42.438	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	638	LEU	0	-0.004	0.007	34.975	0.005	0.005	0.000	0.000	0.000	0.000
106	A	639	ARG	1	0.888	0.940	34.864	-0.032	-0.032	0.000	0.000	0.000	0.000
107	A	640	SER	0	-0.051	-0.051	39.837	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	641	GLY	0	0.001	-0.002	39.857	0.006	0.006	0.000	0.000	0.000	0.000
109	A	642	GLN	0	0.002	-0.006	40.868	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	643	LEU	0	0.012	0.020	40.477	0.005	0.005	0.000	0.000	0.000	0.000
111	A	644	VAL	0	0.018	0.006	43.563	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	645	GLY	0	0.028	0.015	47.196	0.000	0.000	0.000	0.000	0.000	0.000
113	A	646	THR	0	0.013	0.017	41.872	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	647	ALA	0	-0.019	-0.014	43.064	0.005	0.005	0.000	0.000	0.000	0.000
115	A	648	LEU	0	-0.023	0.009	36.454	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	649	MET	0	-0.010	0.012	41.020	0.006	0.006	0.000	0.000	0.000	0.000
117	A	650	ILE	0	-0.001	0.008	35.713	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	651	PHE	0	0.024	0.007	39.748	0.007	0.007	0.000	0.000	0.000	0.000
119	A	652	CYS	0	0.006	0.012	38.079	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	653	LYS	1	0.918	0.962	40.076	0.052	0.052	0.000	0.000	0.000	0.000
121	A	654	GLU	-1	-0.836	-0.938	40.235	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	655	SER	0	-0.043	-0.024	40.017	0.003	0.003	0.000	0.000	0.000	0.000
123	A	656	CYS	0	-0.035	-0.004	36.065	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	657	LEU	0	0.037	0.013	35.457	0.002	0.002	0.000	0.000	0.000	0.000
125	A	658	PRO	0	-0.045	-0.012	35.362	0.005	0.005	0.000	0.000	0.000	0.000
126	A	659	SER	0	0.011	-0.012	31.509	0.006	0.006	0.000	0.000	0.000	0.000
127	A	660	ILE	0	-0.064	-0.014	30.773	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	661	LYS	1	0.912	0.957	28.666	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	662	ASN	0	-0.076	-0.050	25.968	0.007	0.007	0.000	0.000	0.000	0.000
130	A	663	VAL	0	0.054	0.036	29.397	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	664	GLU	-1	-0.882	-0.939	28.038	0.104	0.104	0.000	0.000	0.000	0.000
132	A	665	GLY	0	0.003	-0.012	32.140	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	666	THR	0	-0.065	-0.032	32.241	0.008	0.008	0.000	0.000	0.000	0.000
134	A	667	VAL	0	0.007	0.013	35.187	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	668	LYS	1	0.930	0.978	34.888	-0.033	-0.033	0.000	0.000	0.000	0.000
136	A	669	LYS	1	0.963	0.992	37.380	-0.035	-0.035	0.000	0.000	0.000	0.000
137	A	670	THR	0	0.007	0.007	39.106	0.004	0.004	0.000	0.000	0.000	0.000
138	A	671	GLY	0	-0.031	-0.034	40.605	0.003	0.003	0.000	0.000	0.000	0.000
139	A	672	LEU	0	0.014	0.008	41.518	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	673	GLY	0	0.080	0.054	43.200	0.002	0.002	0.000	0.000	0.000	0.000
141	A	674	GLY	0	-0.046	-0.021	46.563	0.000	0.000	0.000	0.000	0.000	0.000
142	A	675	VAL	0	-0.019	-0.001	48.334	0.001	0.001	0.000	0.000	0.000	0.000
143	A	676	SER	0	-0.035	-0.016	47.588	0.001	0.001	0.000	0.000	0.000	0.000
144	A	677	GLY	0	0.055	0.020	47.043	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	678	ASN	0	-0.018	-0.017	47.180	0.004	0.004	0.000	0.000	0.000	0.000
146	A	679	LYS	1	0.892	0.972	43.640	0.004	0.004	0.000	0.000	0.000	0.000
147	A	680	GLY	0	0.007	-0.013	40.310	0.005	0.005	0.000	0.000	0.000	0.000
148	A	681	ALA	0	-0.025	-0.004	36.577	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	682	VAL	0	-0.034	-0.005	37.955	0.008	0.008	0.000	0.000	0.000	0.000
150	A	683	ALA	0	0.021	0.009	32.846	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	684	ILE	0	-0.028	-0.027	33.787	0.011	0.011	0.000	0.000	0.000	0.000
152	A	685	ARG	1	0.735	0.863	25.154	-0.033	-0.033	0.000	0.000	0.000	0.000
153	A	686	PHE	0	-0.020	-0.038	29.409	0.012	0.012	0.000	0.000	0.000	0.000
154	A	687	ASP	-1	-0.722	-0.814	25.092	0.015	0.015	0.000	0.000	0.000	0.000
155	A	688	TYR	0	0.042	-0.003	27.701	0.009	0.009	0.000	0.000	0.000	0.000
156	A	689	GLU	-1	-0.831	-0.919	27.023	-0.050	-0.050	0.000	0.000	0.000	0.000
157	A	690	ASP	-1	-0.863	-0.910	22.037	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	691	THR	0	-0.002	0.013	22.468	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	692	GLY	0	0.023	0.005	23.591	0.023	0.023	0.000	0.000	0.000	0.000
160	A	693	LEU	0	-0.046	-0.026	25.103	-0.019	-0.019	0.000	0.000	0.000	0.000
161	A	694	CYS	0	-0.028	-0.020	28.005	0.025	0.025	0.000	0.000	0.000	0.000
162	A	695	PHE	0	0.009	0.013	29.720	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	696	ILE	0	-0.014	-0.020	30.624	0.012	0.012	0.000	0.000	0.000	0.000
164	A	697	THR	0	0.015	0.031	34.893	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	698	SER	0	-0.018	-0.034	37.723	0.005	0.005	0.000	0.000	0.000	0.000
166	A	699	HIS	0	-0.008	0.005	39.997	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	700	LEU	0	-0.020	-0.009	38.736	0.005	0.005	0.000	0.000	0.000	0.000
168	A	701	ALA	0	0.011	0.023	42.716	0.000	0.000	0.000	0.000	0.000	0.000
169	A	702	ALA	0	0.007	0.010	45.195	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	703	GLY	0	0.017	-0.002	48.446	0.002	0.002	0.000	0.000	0.000	0.000
171	A	704	TYR	0	-0.053	-0.050	49.113	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	705	THR	0	0.088	0.027	49.111	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	706	ASN	0	-0.038	0.003	46.627	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	707	TYR	0	0.018	-0.007	41.746	0.000	0.000	0.000	0.000	0.000	0.000
175	A	708	ASP	-1	-0.878	-0.932	41.349	-0.027	-0.027	0.000	0.000	0.000	0.000
176	A	709	GLU	-1	-0.914	-0.971	40.787	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	710	ARG	1	0.823	0.912	41.077	0.029	0.029	0.000	0.000	0.000	0.000
178	A	711	ASP	-1	-0.751	-0.871	37.181	-0.040	-0.040	0.000	0.000	0.000	0.000
179	A	712	HIS	0	-0.056	-0.038	36.367	0.000	0.000	0.000	0.000	0.000	0.000
180	A	713	ASP	-1	-0.785	-0.904	36.759	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	714	TYR	0	0.010	0.016	29.152	0.002	0.002	0.000	0.000	0.000	0.000
182	A	715	ARG	1	0.972	0.988	32.347	0.017	0.017	0.000	0.000	0.000	0.000
183	A	716	THR	0	-0.074	-0.035	32.404	0.010	0.010	0.000	0.000	0.000	0.000
184	A	717	ILE	0	-0.009	-0.005	33.390	0.009	0.009	0.000	0.000	0.000	0.000
185	A	718	ALA	0	-0.001	0.004	29.157	0.006	0.006	0.000	0.000	0.000	0.000
186	A	719	SER	0	-0.070	-0.035	28.644	0.007	0.007	0.000	0.000	0.000	0.000
187	A	720	GLY	0	-0.041	-0.039	29.522	0.014	0.014	0.000	0.000	0.000	0.000
188	A	721	LEU	0	-0.018	0.004	30.886	0.008	0.008	0.000	0.000	0.000	0.000
189	A	722	ARG	1	0.850	0.937	24.407	-0.078	-0.078	0.000	0.000	0.000	0.000
190	A	723	PHE	0	0.005	0.011	27.930	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	724	ARG	1	0.978	0.983	28.097	-0.104	-0.104	0.000	0.000	0.000	0.000
192	A	725	ARG	1	0.934	0.955	20.034	-0.258	-0.258	0.000	0.000	0.000	0.000
193	A	726	GLY	0	0.045	0.030	23.972	0.018	0.018	0.000	0.000	0.000	0.000
194	A	727	ARG	1	0.856	0.940	23.645	-0.084	-0.084	0.000	0.000	0.000	0.000
195	A	728	SER	0	-0.007	-0.002	23.187	-0.019	-0.019	0.000	0.000	0.000	0.000
196	A	729	ILE	0	0.097	0.013	25.466	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	730	PHE	0	-0.006	0.010	22.989	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	731	ASN	0	-0.086	-0.015	19.800	0.002	0.002	0.000	0.000	0.000	0.000
199	A	732	HIS	0	-0.026	-0.035	21.772	0.042	0.042	0.000	0.000	0.000	0.000
200	A	733	ASP	-1	-0.786	-0.859	21.079	-0.168	-0.168	0.000	0.000	0.000	0.000
201	A	734	TYR	0	-0.026	-0.042	23.313	-0.016	-0.016	0.000	0.000	0.000	0.000
202	A	735	VAL	0	-0.023	-0.009	26.224	0.023	0.023	0.000	0.000	0.000	0.000
203	A	736	VAL	0	0.007	0.014	28.915	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	737	TRP	0	-0.047	-0.046	30.920	0.011	0.011	0.000	0.000	0.000	0.000
205	A	738	PHE	0	0.021	-0.012	34.385	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	739	GLY	0	-0.007	-0.006	38.060	0.007	0.007	0.000	0.000	0.000	0.000
207	A	740	ASP	-1	-0.751	-0.852	41.523	-0.027	-0.027	0.000	0.000	0.000	0.000
208	A	741	PHE	0	-0.011	-0.030	36.931	0.005	0.005	0.000	0.000	0.000	0.000
209	A	742	ASN	0	0.041	0.015	42.089	0.000	0.000	0.000	0.000	0.000	0.000
210	A	743	TYR	0	-0.035	-0.031	38.962	0.002	0.002	0.000	0.000	0.000	0.000
211	A	744	ARG	1	0.857	0.900	44.515	0.026	0.026	0.000	0.000	0.000	0.000
212	A	745	ILE	0	0.050	0.043	46.671	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	746	SER	0	-0.110	-0.058	47.642	0.004	0.004	0.000	0.000	0.000	0.000
214	A	747	LEU	0	0.024	0.028	50.230	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	748	THR	0	-0.018	-0.018	53.728	0.002	0.002	0.000	0.000	0.000	0.000
216	A	749	TYR	0	-0.006	-0.017	57.057	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	750	GLU	-1	-0.855	-0.950	58.588	-0.026	-0.026	0.000	0.000	0.000	0.000
218	A	751	GLU	-1	-0.873	-0.899	56.787	-0.036	-0.036	0.000	0.000	0.000	0.000
219	A	752	VAL	0	-0.005	-0.017	53.731	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	753	VAL	0	0.052	0.023	56.157	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	754	PRO	0	-0.012	0.003	58.597	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	755	CYS	0	-0.011	0.000	54.618	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	756	ILE	0	0.010	0.001	54.055	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	757	ALA	0	-0.040	-0.003	55.483	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	758	GLN	0	-0.060	-0.035	58.183	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	759	GLY	0	0.022	0.014	54.363	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	760	LYS	1	0.891	0.947	52.953	0.047	0.047	0.000	0.000	0.000	0.000
228	A	761	LEU	0	0.044	0.010	48.763	0.000	0.000	0.000	0.000	0.000	0.000
229	A	762	SER	0	0.034	0.013	46.536	0.000	0.000	0.000	0.000	0.000	0.000
230	A	763	TYR	0	0.039	0.027	47.331	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	764	LEU	0	0.009	0.006	49.299	0.001	0.001	0.000	0.000	0.000	0.000
232	A	765	PHE	0	-0.022	-0.021	40.208	0.001	0.001	0.000	0.000	0.000	0.000
233	A	766	GLU	-1	-0.955	-0.964	44.664	-0.065	-0.065	0.000	0.000	0.000	0.000
234	A	767	TYR	0	-0.019	-0.016	45.664	0.001	0.001	0.000	0.000	0.000	0.000
235	A	768	ASP	-1	-0.793	-0.863	42.550	-0.053	-0.053	0.000	0.000	0.000	0.000
236	A	769	GLN	0	-0.003	-0.009	43.352	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	770	LEU	0	-0.001	0.003	37.404	0.000	0.000	0.000	0.000	0.000	0.000
238	A	771	ASN	0	0.066	0.027	38.562	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	772	LYS	1	0.953	0.985	38.271	0.045	0.045	0.000	0.000	0.000	0.000
240	A	773	GLN	0	0.032	0.010	37.554	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	774	MET	0	-0.004	0.001	33.381	0.001	0.001	0.000	0.000	0.000	0.000
242	A	775	LEU	0	-0.002	0.019	33.483	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	776	THR	0	-0.101	-0.049	33.814	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	777	GLY	0	-0.001	0.000	30.866	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	778	LYS	1	0.824	0.915	30.898	0.053	0.053	0.000	0.000	0.000	0.000
246	A	779	VAL	0	-0.043	-0.012	33.001	0.009	0.009	0.000	0.000	0.000	0.000
247	A	780	PHE	0	0.024	-0.007	31.201	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	781	PRO	0	0.040	0.039	26.981	-0.010	-0.010	0.000	0.000	0.000	0.000
249	A	782	PHE	0	0.000	-0.043	23.212	0.005	0.005	0.000	0.000	0.000	0.000
250	A	783	PHE	0	-0.029	0.000	27.187	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	784	SER	0	0.010	0.016	29.953	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	785	GLU	-1	-0.705	-0.827	32.322	-0.063	-0.063	0.000	0.000	0.000	0.000
253	A	786	LEU	0	-0.019	0.002	35.866	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	787	PRO	0	0.028	0.005	37.711	0.006	0.006	0.000	0.000	0.000	0.000
255	A	788	ILE	0	0.007	0.009	40.598	0.002	0.002	0.000	0.000	0.000	0.000
256	A	789	THR	0	-0.036	-0.019	43.656	0.002	0.002	0.000	0.000	0.000	0.000
257	A	790	PHE	0	0.009	0.025	43.803	0.003	0.003	0.000	0.000	0.000	0.000
258	A	791	PRO	0	0.061	0.023	48.577	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	792	PRO	0	-0.009	0.003	49.540	0.000	0.000	0.000	0.000	0.000	0.000
260	A	793	THR	0	-0.029	-0.030	47.757	0.001	0.001	0.000	0.000	0.000	0.000
261	A	794	TYR	0	-0.017	-0.026	50.488	0.004	0.004	0.000	0.000	0.000	0.000
262	A	795	LYS	1	0.893	0.968	52.163	0.017	0.017	0.000	0.000	0.000	0.000
263	A	796	PHE	0	0.028	0.033	53.427	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	797	ASP	-1	-0.780	-0.851	57.758	-0.018	-0.018	0.000	0.000	0.000	0.000
265	A	798	ILE	0	-0.034	-0.046	58.876	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	799	GLY	0	-0.013	-0.009	60.125	0.001	0.001	0.000	0.000	0.000	0.000
267	A	800	THR	0	0.006	0.016	61.314	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	801	ASP	-1	-0.857	-0.912	59.434	-0.030	-0.030	0.000	0.000	0.000	0.000
269	A	802	ILE	0	-0.004	-0.010	59.990	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	803	TYR	0	-0.014	-0.024	53.695	0.000	0.000	0.000	0.000	0.000	0.000
271	A	804	ASP	-1	-0.758	-0.880	58.736	-0.018	-0.018	0.000	0.000	0.000	0.000
272	A	805	THR	0	-0.071	-0.055	60.431	0.000	0.000	0.000	0.000	0.000	0.000
273	A	806	SER	0	-0.064	-0.042	61.709	0.002	0.002	0.000	0.000	0.000	0.000
274	A	807	ASP	-1	-0.849	-0.942	63.956	-0.012	-0.012	0.000	0.000	0.000	0.000
275	A	808	LYS	1	0.795	0.904	59.781	0.012	0.012	0.000	0.000	0.000	0.000
276	A	809	HIS	0	-0.011	-0.003	59.109	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	810	ARG	1	0.884	0.929	55.327	0.016	0.016	0.000	0.000	0.000	0.000
278	A	811	VAL	0	-0.032	-0.002	53.848	0.000	0.000	0.000	0.000	0.000	0.000
279	A	812	PRO	0	-0.015	0.014	53.601	0.000	0.000	0.000	0.000	0.000	0.000
280	A	813	ALA	0	-0.001	-0.014	48.631	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	814	TRP	0	0.014	0.000	45.275	0.001	0.001	0.000	0.000	0.000	0.000
282	A	815	THR	0	-0.032	-0.018	45.004	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	816	ASP	-1	-0.838	-0.872	44.277	-0.031	-0.031	0.000	0.000	0.000	0.000
284	A	817	ARG	1	0.761	0.826	39.832	0.057	0.057	0.000	0.000	0.000	0.000
285	A	818	ILE	0	-0.044	-0.031	36.797	0.005	0.005	0.000	0.000	0.000	0.000
286	A	819	LEU	0	0.017	0.033	33.883	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	820	TYR	0	0.019	-0.010	29.694	0.014	0.014	0.000	0.000	0.000	0.000
288	A	821	ARG	1	0.914	0.966	23.132	0.113	0.113	0.000	0.000	0.000	0.000
289	A	822	GLY	0	0.055	0.020	24.425	0.011	0.011	0.000	0.000	0.000	0.000
290	A	823	GLU	-1	-0.936	-0.970	23.082	-0.256	-0.256	0.000	0.000	0.000	0.000
291	A	824	LEU	0	-0.078	-0.023	25.920	0.007	0.007	0.000	0.000	0.000	0.000
292	A	825	VAL	0	0.032	0.012	29.401	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	826	PRO	0	-0.042	-0.024	31.875	0.013	0.013	0.000	0.000	0.000	0.000
294	A	827	HIS	0	-0.026	-0.012	34.936	0.002	0.002	0.000	0.000	0.000	0.000
295	A	828	SER	0	-0.052	-0.033	38.354	0.003	0.003	0.000	0.000	0.000	0.000
296	A	829	TYR	0	-0.029	-0.050	40.150	0.002	0.002	0.000	0.000	0.000	0.000
297	A	830	GLN	0	-0.022	-0.006	42.017	0.002	0.002	0.000	0.000	0.000	0.000
298	A	831	SER	0	0.000	0.019	45.683	0.002	0.002	0.000	0.000	0.000	0.000
299	A	832	VAL	0	0.016	0.002	48.364	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	833	PRO	0	0.043	0.010	51.051	0.002	0.002	0.000	0.000	0.000	0.000
301	A	834	LEU	0	-0.038	0.002	52.388	0.002	0.002	0.000	0.000	0.000	0.000
302	A	835	TYR	0	-0.086	-0.072	55.299	0.000	0.000	0.000	0.000	0.000	0.000
303	A	836	TYR	0	-0.050	-0.056	55.233	0.001	0.001	0.000	0.000	0.000	0.000
304	A	837	SER	0	-0.013	-0.009	52.881	0.002	0.002	0.000	0.000	0.000	0.000
305	A	838	ASP	-1	-0.831	-0.905	54.394	-0.018	-0.018	0.000	0.000	0.000	0.000
306	A	839	HIS	1	0.815	0.882	48.858	0.023	0.023	0.000	0.000	0.000	0.000
307	A	840	ARG	1	0.849	0.936	51.039	0.030	0.030	0.000	0.000	0.000	0.000
308	A	841	PRO	0	-0.010	0.001	48.519	0.000	0.000	0.000	0.000	0.000	0.000
309	A	842	ILE	0	-0.001	-0.014	42.640	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	843	TYR	0	0.003	-0.005	42.806	0.004	0.004	0.000	0.000	0.000	0.000
311	A	844	ALA	0	0.039	0.017	38.426	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	845	THR	0	-0.025	-0.009	38.753	0.003	0.003	0.000	0.000	0.000	0.000
313	A	846	TYR	0	0.028	0.009	33.319	-0.006	-0.006	0.000	0.000	0.000	0.000
314	A	847	GLU	-1	-0.869	-0.911	33.051	-0.110	-0.110	0.000	0.000	0.000	0.000
315	A	848	ALA	0	0.013	-0.002	29.570	-0.009	-0.009	0.000	0.000	0.000	0.000
316	A	849	ASN	0	0.057	0.034	25.525	0.001	0.001	0.000	0.000	0.000	0.000
317	A	850	ILE	0	-0.033	0.003	26.526	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	851	VAL	0	0.046	0.018	21.529	-0.008	-0.008	0.000	0.000	0.000	0.000
319	A	852	LYS	1	0.970	0.993	24.743	0.058	0.058	0.000	0.000	0.000	0.000
320	A	853	VAL	0	-0.042	-0.040	19.430	-0.017	-0.017	0.000	0.000	0.000	0.000
321	A	854	ASP	-1	-0.827	-0.906	22.783	0.010	0.010	0.000	0.000	0.000	0.000
322	A	855	ARG	1	0.825	0.865	17.833	0.006	0.006	0.000	0.000	0.000	0.000
323	A	856	GLU	-1	-0.927	-0.946	20.077	0.075	0.075	0.000	0.000	0.000	0.000
324	A	857	LYS	1	0.947	0.972	21.565	0.089	0.089	0.000	0.000	0.000	0.000
325	A	858	LYS	1	0.940	0.984	14.346	0.206	0.206	0.000	0.000	0.000	0.000
326	A	859	LYS	1	0.869	0.935	15.228	-0.378	-0.378	0.000	0.000	0.000	0.000
327	A	860	ILE	0	0.039	0.018	17.362	0.031	0.031	0.000	0.000	0.000	0.000
328	A	861	LEU	0	0.037	0.025	18.057	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	862	PHE	0	-0.035	-0.014	9.447	-0.054	-0.054	0.000	0.000	0.000	0.000
330	A	863	GLU	-1	-0.848	-0.945	14.032	0.390	0.390	0.000	0.000	0.000	0.000
331	A	864	GLU	-1	-0.983	-0.975	15.904	-0.064	-0.064	0.000	0.000	0.000	0.000
332	A	865	LEU	0	0.008	-0.017	13.723	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	866	TYR	0	-0.067	-0.051	8.349	-0.066	-0.066	0.000	0.000	0.000	0.000
334	A	867	ASN	0	-0.030	-0.027	13.397	0.084	0.084	0.000	0.000	0.000	0.000
335	A	868	GLN	0	-0.011	0.009	16.193	-0.015	-0.015	0.000	0.000	0.000	0.000
336	A	869	ARG	1	0.973	1.002	10.051	0.229	0.229	0.000	0.000	0.000	0.000
337	A	870	LYS	1	0.961	0.961	12.495	-0.333	-0.333	0.000	0.000	0.000	0.000
338	A	871	GLN	0	-0.008	-0.003	13.780	0.041	0.041	0.000	0.000	0.000	0.000
339	A	872	GLU	-1	-0.923	-0.950	14.801	-0.176	-0.176	0.000	0.000	0.000	0.000
340	A	873	VAL	0	-0.057	-0.028	11.374	0.002	0.002	0.000	0.000	0.000	0.000
341	A	874	ARG	1	0.842	0.921	14.270	-0.140	-0.140	0.000	0.000	0.000	0.000
342	A	875	ASP	-1	-0.840	-0.926	17.095	0.018	0.018	0.000	0.000	0.000	0.000
343	A	876	ALA	0	-0.048	-0.020	15.798	-0.007	-0.007	0.000	0.000	0.000	0.000
344	A	877	SER	0	-0.092	-0.036	15.428	0.002	0.002	0.000	0.000	0.000	0.000
345	A	878	GLN	0	-0.065	-0.025	17.893	0.018	0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:534:TYR)