FMO DATABASE

FMODB ID: QV1LY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5656263.403495
FMO2-HF: Nuclear repulsion	5517232.556216
FMO2-HF: Total energy	-139030.847279
FMO2-MP2: Total energy	-139440.837032

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.
-47.282	-50.014	26.289	-12.555	-11.001	-0.067

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 : -0.053 / q_NPA : -0.059

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	0.029	0.016	2.267	-6.728	-0.871	2.024	-2.695	-5.186	0.021
4	A	537	ILE	0	0.025	0.013	3.949	-2.329	-2.016	0.023	0.025	-0.361	0.001
5	A	538	HIS	0	-0.027	-0.009	5.471	0.109	0.109	0.000	0.000	0.000	0.000
6	A	539	GLU	-1	-0.890	-0.922	1.540	-40.619	-49.629	24.243	-9.879	-5.353	-0.089
7	A	540	TYR	0	0.002	-0.005	4.900	0.396	0.504	-0.001	-0.006	-0.101	0.000
8	A	541	VAL	0	0.038	0.032	7.330	0.201	0.201	0.000	0.000	0.000	0.000
9	A	542	ASN	0	-0.051	-0.024	7.758	0.063	0.063	0.000	0.000	0.000	0.000
10	A	543	HIS	0	-0.023	-0.002	8.342	0.465	0.465	0.000	0.000	0.000	0.000
11	A	544	GLU	-1	-0.786	-0.895	10.175	-0.762	-0.762	0.000	0.000	0.000	0.000
12	A	545	LEU	0	-0.029	-0.024	12.951	0.148	0.148	0.000	0.000	0.000	0.000
13	A	546	ARG	1	0.931	0.969	10.304	1.336	1.336	0.000	0.000	0.000	0.000
14	A	547	LYS	1	0.801	0.904	13.164	1.075	1.075	0.000	0.000	0.000	0.000
15	A	548	ARG	1	0.842	0.921	17.360	0.510	0.510	0.000	0.000	0.000	0.000
16	A	549	GLU	-1	-0.764	-0.882	16.350	-0.565	-0.565	0.000	0.000	0.000	0.000
17	A	550	ASN	0	-0.049	-0.012	19.591	0.021	0.021	0.000	0.000	0.000	0.000
18	A	551	GLU	-1	-0.848	-0.913	21.857	-0.329	-0.329	0.000	0.000	0.000	0.000
19	A	552	PHE	0	-0.083	-0.064	16.827	0.027	0.027	0.000	0.000	0.000	0.000
20	A	553	SER	0	0.018	0.013	20.916	0.012	0.012	0.000	0.000	0.000	0.000
21	A	554	GLU	-1	-0.843	-0.883	23.422	-0.162	-0.162	0.000	0.000	0.000	0.000
22	A	555	HIS	0	-0.014	-0.016	22.362	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	556	LYS	1	0.888	0.940	27.341	0.115	0.115	0.000	0.000	0.000	0.000
24	A	557	ASN	0	0.005	0.010	29.821	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	558	VAL	0	-0.047	-0.017	31.835	0.010	0.010	0.000	0.000	0.000	0.000
26	A	559	LYS	1	0.980	1.001	33.830	0.089	0.089	0.000	0.000	0.000	0.000
27	A	560	ILE	0	-0.004	-0.008	32.585	0.007	0.007	0.000	0.000	0.000	0.000
28	A	561	PHE	0	0.028	0.019	36.849	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	562	VAL	0	-0.016	-0.004	36.395	0.005	0.005	0.000	0.000	0.000	0.000
30	A	563	ALA	0	0.021	0.014	39.772	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	564	SER	0	0.056	0.015	42.247	0.005	0.005	0.000	0.000	0.000	0.000
32	A	565	TYR	0	-0.018	-0.006	44.083	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	566	ASN	0	0.000	-0.002	47.515	0.003	0.003	0.000	0.000	0.000	0.000
34	A	567	LEU	0	0.004	-0.001	48.959	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	568	ASN	0	0.074	0.055	52.060	0.001	0.001	0.000	0.000	0.000	0.000
36	A	569	GLY	0	-0.038	-0.015	53.350	0.001	0.001	0.000	0.000	0.000	0.000
37	A	570	CYS	0	-0.095	-0.024	54.491	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	571	SER	0	0.006	-0.014	55.498	0.001	0.001	0.000	0.000	0.000	0.000
39	A	572	ALA	0	0.004	0.008	54.286	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	573	THR	0	0.063	0.013	54.734	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	574	THR	0	-0.008	-0.008	54.471	0.000	0.000	0.000	0.000	0.000	0.000
42	A	575	LYS	1	0.825	0.934	55.331	0.016	0.016	0.000	0.000	0.000	0.000
43	A	576	LEU	0	0.056	0.017	50.786	0.001	0.001	0.000	0.000	0.000	0.000
44	A	577	GLU	-1	-0.814	-0.906	51.838	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	578	ASN	0	0.040	0.024	51.796	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	579	TRP	0	-0.054	-0.035	45.869	0.000	0.000	0.000	0.000	0.000	0.000
47	A	580	LEU	0	0.021	-0.018	46.381	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	581	PHE	0	-0.064	-0.037	46.927	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	582	PRO	0	-0.021	0.010	46.605	0.000	0.000	0.000	0.000	0.000	0.000
50	A	583	GLU	-1	-0.844	-0.901	44.770	-0.051	-0.051	0.000	0.000	0.000	0.000
51	A	584	ASN	0	0.013	0.005	48.092	0.004	0.004	0.000	0.000	0.000	0.000
52	A	585	THR	0	-0.091	-0.073	44.234	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	586	PRO	0	-0.032	-0.023	43.124	0.002	0.002	0.000	0.000	0.000	0.000
54	A	587	LEU	0	0.053	0.040	43.959	0.000	0.000	0.000	0.000	0.000	0.000
55	A	588	ALA	0	0.004	0.007	39.805	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	589	ASP	-1	-0.798	-0.896	36.786	-0.077	-0.077	0.000	0.000	0.000	0.000
57	A	590	ILE	0	0.000	-0.015	34.302	0.006	0.006	0.000	0.000	0.000	0.000
58	A	591	TYR	0	0.013	0.021	38.517	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	592	VAL	0	-0.030	-0.018	36.015	0.005	0.005	0.000	0.000	0.000	0.000
60	A	593	VAL	0	0.028	0.001	39.447	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	594	GLY	0	-0.007	-0.006	41.783	0.004	0.004	0.000	0.000	0.000	0.000
62	A	595	PHE	0	0.008	-0.010	42.535	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	596	GLN	0	-0.010	-0.020	42.815	0.003	0.003	0.000	0.000	0.000	0.000
64	A	597	GLU	-1	-0.770	-0.866	46.852	0.010	0.010	0.000	0.000	0.000	0.000
65	A	598	ILE	0	0.000	-0.006	47.562	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	599	VAL	0	-0.048	-0.013	51.015	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	600	GLN	0	0.006	-0.009	52.412	0.002	0.002	0.000	0.000	0.000	0.000
68	A	601	LEU	0	-0.048	-0.026	48.953	0.003	0.003	0.000	0.000	0.000	0.000
69	A	602	THR	0	0.044	0.022	53.686	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	603	PRO	0	-0.029	-0.024	54.298	0.002	0.002	0.000	0.000	0.000	0.000
71	A	604	GLN	0	-0.023	-0.006	55.377	0.000	0.000	0.000	0.000	0.000	0.000
72	A	605	GLN	0	0.005	0.008	55.175	0.001	0.001	0.000	0.000	0.000	0.000
73	A	606	VAL	0	0.002	0.011	51.000	0.000	0.000	0.000	0.000	0.000	0.000
74	A	607	ILE	0	0.003	-0.008	51.646	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	608	SER	0	0.015	-0.014	50.808	0.003	0.003	0.000	0.000	0.000	0.000
76	A	609	ALA	0	-0.047	-0.012	48.077	0.001	0.001	0.000	0.000	0.000	0.000
77	A	610	ASP	-1	-0.753	-0.865	49.842	0.015	0.015	0.000	0.000	0.000	0.000
78	A	611	PRO	0	-0.015	-0.029	48.942	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	612	ALA	0	-0.009	0.005	50.253	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	613	LYS	1	1.008	1.008	52.990	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	614	ARG	1	0.795	0.879	45.139	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	615	ARG	1	0.948	0.969	47.363	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	616	GLU	-1	-0.857	-0.924	50.599	0.001	0.001	0.000	0.000	0.000	0.000
84	A	617	TRP	0	0.047	0.039	49.473	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	618	GLU	-1	-0.750	-0.834	46.106	0.004	0.004	0.000	0.000	0.000	0.000
86	A	619	SER	0	-0.053	-0.014	48.650	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	620	CYS	0	-0.067	-0.038	51.687	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	621	VAL	0	0.033	0.007	46.195	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	622	LYS	1	0.885	0.945	46.976	0.005	0.005	0.000	0.000	0.000	0.000
90	A	623	ARG	1	0.929	0.960	49.095	0.007	0.007	0.000	0.000	0.000	0.000
91	A	624	LEU	0	0.004	0.014	50.696	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	625	LEU	0	-0.016	-0.010	44.977	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	626	ASN	0	-0.023	-0.027	48.289	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	627	GLY	0	0.011	0.033	50.690	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	628	LYS	1	0.883	0.954	49.913	0.037	0.037	0.000	0.000	0.000	0.000
96	A	629	CYS	0	-0.087	-0.029	48.454	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	630	THR	0	-0.012	-0.004	50.984	0.001	0.001	0.000	0.000	0.000	0.000
98	A	631	SER	0	-0.013	-0.003	51.847	0.001	0.001	0.000	0.000	0.000	0.000
99	A	632	GLY	0	0.004	0.007	50.113	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	633	PRO	0	-0.021	-0.017	46.275	0.002	0.002	0.000	0.000	0.000	0.000
101	A	634	GLY	0	0.067	0.045	47.555	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	635	TYR	0	-0.086	-0.078	42.358	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	636	VAL	0	0.018	0.005	41.628	0.004	0.004	0.000	0.000	0.000	0.000
104	A	637	GLN	0	-0.026	-0.026	42.435	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	638	LEU	0	-0.004	0.009	34.986	0.003	0.003	0.000	0.000	0.000	0.000
106	A	639	ARG	1	0.875	0.924	34.504	-0.024	-0.024	0.000	0.000	0.000	0.000
107	A	640	SER	0	-0.035	-0.048	39.832	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	641	GLY	0	-0.007	0.001	39.849	0.005	0.005	0.000	0.000	0.000	0.000
109	A	642	GLN	0	0.001	-0.014	40.860	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	643	LEU	0	0.008	0.013	40.415	0.005	0.005	0.000	0.000	0.000	0.000
111	A	644	VAL	0	0.025	0.005	43.552	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	645	GLY	0	0.023	0.012	47.185	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	646	THR	0	0.003	0.010	41.968	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	647	ALA	0	-0.018	-0.008	43.076	0.004	0.004	0.000	0.000	0.000	0.000
115	A	648	LEU	0	-0.032	0.006	36.387	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	649	MET	0	-0.014	0.007	41.012	0.003	0.003	0.000	0.000	0.000	0.000
117	A	650	ILE	0	-0.002	0.007	35.701	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	651	PHE	0	0.019	0.005	39.743	0.004	0.004	0.000	0.000	0.000	0.000
119	A	652	CYS	0	-0.011	0.003	38.098	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	653	LYS	1	0.905	0.963	40.075	0.068	0.068	0.000	0.000	0.000	0.000
121	A	654	GLU	-1	-0.830	-0.936	40.235	-0.032	-0.032	0.000	0.000	0.000	0.000
122	A	655	SER	0	-0.015	-0.012	39.627	0.001	0.001	0.000	0.000	0.000	0.000
123	A	656	CYS	0	-0.062	-0.027	36.192	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	657	LEU	0	0.032	0.016	35.458	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	658	PRO	0	-0.029	-0.008	35.357	0.004	0.004	0.000	0.000	0.000	0.000
126	A	659	SER	0	0.033	-0.001	31.617	0.002	0.002	0.000	0.000	0.000	0.000
127	A	660	ILE	0	-0.062	-0.011	30.774	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	661	LYS	1	0.859	0.923	28.689	0.044	0.044	0.000	0.000	0.000	0.000
129	A	662	ASN	0	-0.057	-0.040	25.877	0.008	0.008	0.000	0.000	0.000	0.000
130	A	663	VAL	0	0.064	0.042	29.388	0.005	0.005	0.000	0.000	0.000	0.000
131	A	664	GLU	-1	-0.867	-0.914	27.805	0.090	0.090	0.000	0.000	0.000	0.000
132	A	665	GLY	0	0.009	-0.004	32.128	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	666	THR	0	-0.062	-0.032	32.047	0.007	0.007	0.000	0.000	0.000	0.000
134	A	667	VAL	0	0.007	0.008	35.176	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	668	LYS	1	0.927	0.982	34.752	-0.087	-0.087	0.000	0.000	0.000	0.000
136	A	669	LYS	1	0.923	0.964	37.367	-0.067	-0.067	0.000	0.000	0.000	0.000
137	A	670	THR	0	-0.006	0.003	39.091	0.007	0.007	0.000	0.000	0.000	0.000
138	A	671	GLY	0	-0.027	-0.022	40.563	0.001	0.001	0.000	0.000	0.000	0.000
139	A	672	LEU	0	-0.002	-0.003	41.250	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	673	GLY	0	0.103	0.065	43.180	0.002	0.002	0.000	0.000	0.000	0.000
141	A	674	GLY	0	-0.048	-0.011	46.580	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	675	VAL	0	-0.023	-0.005	48.080	0.000	0.000	0.000	0.000	0.000	0.000
143	A	676	SER	0	-0.039	-0.020	47.434	0.003	0.003	0.000	0.000	0.000	0.000
144	A	677	GLY	0	0.042	0.010	47.038	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	678	ASN	0	-0.023	-0.017	47.166	0.002	0.002	0.000	0.000	0.000	0.000
146	A	679	LYS	1	0.860	0.948	43.623	-0.024	-0.024	0.000	0.000	0.000	0.000
147	A	680	GLY	0	0.002	-0.018	40.297	0.006	0.006	0.000	0.000	0.000	0.000
148	A	681	ALA	0	-0.025	-0.006	36.595	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	682	VAL	0	-0.037	-0.010	37.949	0.007	0.007	0.000	0.000	0.000	0.000
150	A	683	ALA	0	0.032	0.010	32.859	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	684	ILE	0	-0.037	-0.027	33.780	0.007	0.007	0.000	0.000	0.000	0.000
152	A	685	ARG	1	0.719	0.836	25.363	-0.017	-0.017	0.000	0.000	0.000	0.000
153	A	686	PHE	0	-0.004	-0.032	29.401	0.008	0.008	0.000	0.000	0.000	0.000
154	A	687	ASP	-1	-0.727	-0.806	25.122	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	688	TYR	0	0.058	0.015	27.699	0.009	0.009	0.000	0.000	0.000	0.000
156	A	689	GLU	-1	-0.837	-0.918	27.327	-0.112	-0.112	0.000	0.000	0.000	0.000
157	A	690	ASP	-1	-0.841	-0.891	22.013	-0.126	-0.126	0.000	0.000	0.000	0.000
158	A	691	THR	0	0.006	0.018	22.468	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	692	GLY	0	0.015	0.007	23.614	0.022	0.022	0.000	0.000	0.000	0.000
160	A	693	LEU	0	-0.050	-0.029	25.099	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	694	CYS	0	-0.029	-0.017	27.962	0.022	0.022	0.000	0.000	0.000	0.000
162	A	695	PHE	0	0.016	0.015	29.712	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	696	ILE	0	-0.005	-0.020	30.548	0.011	0.011	0.000	0.000	0.000	0.000
164	A	697	THR	0	0.027	0.039	34.883	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	698	SER	0	-0.029	-0.042	37.673	0.009	0.009	0.000	0.000	0.000	0.000
166	A	699	HIS	0	-0.039	-0.014	39.985	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	700	LEU	0	-0.024	-0.010	38.638	0.006	0.006	0.000	0.000	0.000	0.000
168	A	701	ALA	0	0.008	0.015	42.701	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	702	ALA	0	0.012	0.017	45.180	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	703	GLY	0	0.047	0.021	48.431	0.003	0.003	0.000	0.000	0.000	0.000
171	A	704	TYR	0	-0.058	-0.045	49.098	0.000	0.000	0.000	0.000	0.000	0.000
172	A	705	THR	0	0.095	0.033	49.088	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	706	ASN	0	-0.048	-0.008	46.704	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	707	TYR	0	0.043	0.006	41.759	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	708	ASP	-1	-0.871	-0.942	41.305	0.037	0.037	0.000	0.000	0.000	0.000
176	A	709	GLU	-1	-0.868	-0.938	40.770	0.044	0.044	0.000	0.000	0.000	0.000
177	A	710	ARG	1	0.836	0.917	41.020	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	711	ASP	-1	-0.726	-0.848	37.143	0.029	0.029	0.000	0.000	0.000	0.000
179	A	712	HIS	0	-0.016	-0.010	36.351	0.007	0.007	0.000	0.000	0.000	0.000
180	A	713	ASP	-1	-0.788	-0.911	36.742	0.051	0.051	0.000	0.000	0.000	0.000
181	A	714	TYR	0	0.022	0.024	29.186	0.002	0.002	0.000	0.000	0.000	0.000
182	A	715	ARG	1	0.963	0.985	32.172	-0.067	-0.067	0.000	0.000	0.000	0.000
183	A	716	THR	0	-0.070	-0.030	32.388	0.013	0.013	0.000	0.000	0.000	0.000
184	A	717	ILE	0	-0.009	-0.009	33.531	0.009	0.009	0.000	0.000	0.000	0.000
185	A	718	ALA	0	-0.004	0.005	29.231	0.004	0.004	0.000	0.000	0.000	0.000
186	A	719	SER	0	-0.075	-0.042	28.629	0.014	0.014	0.000	0.000	0.000	0.000
187	A	720	GLY	0	-0.025	-0.027	29.600	0.014	0.014	0.000	0.000	0.000	0.000
188	A	721	LEU	0	-0.023	0.009	30.895	0.001	0.001	0.000	0.000	0.000	0.000
189	A	722	ARG	1	0.847	0.925	24.548	-0.157	-0.157	0.000	0.000	0.000	0.000
190	A	723	PHE	0	0.007	0.014	27.939	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	724	ARG	1	0.972	0.981	28.020	-0.070	-0.070	0.000	0.000	0.000	0.000
192	A	725	ARG	1	0.933	0.952	19.843	-0.208	-0.208	0.000	0.000	0.000	0.000
193	A	726	GLY	0	0.042	0.029	23.918	0.023	0.023	0.000	0.000	0.000	0.000
194	A	727	ARG	1	0.832	0.918	23.737	-0.056	-0.056	0.000	0.000	0.000	0.000
195	A	728	SER	0	-0.006	-0.025	23.148	-0.018	-0.018	0.000	0.000	0.000	0.000
196	A	729	ILE	0	0.080	0.006	25.455	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	730	PHE	0	0.009	0.007	22.975	-0.017	-0.017	0.000	0.000	0.000	0.000
198	A	731	ASN	0	-0.055	0.022	19.440	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	732	HIS	0	-0.030	-0.026	21.762	0.012	0.012	0.000	0.000	0.000	0.000
200	A	733	ASP	-1	-0.787	-0.865	21.160	-0.161	-0.161	0.000	0.000	0.000	0.000
201	A	734	TYR	0	-0.028	-0.033	23.325	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	735	VAL	0	-0.027	-0.015	26.144	0.019	0.019	0.000	0.000	0.000	0.000
203	A	736	VAL	0	0.015	0.016	28.906	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	737	TRP	0	-0.067	-0.048	30.888	0.012	0.012	0.000	0.000	0.000	0.000
205	A	738	PHE	0	0.033	-0.008	34.374	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	739	GLY	0	0.005	0.005	38.049	0.006	0.006	0.000	0.000	0.000	0.000
207	A	740	ASP	-1	-0.733	-0.860	41.511	0.003	0.003	0.000	0.000	0.000	0.000
208	A	741	PHE	0	0.009	-0.028	36.707	0.006	0.006	0.000	0.000	0.000	0.000
209	A	742	ASN	0	-0.005	0.008	42.076	0.003	0.003	0.000	0.000	0.000	0.000
210	A	743	TYR	0	-0.010	-0.014	38.748	0.001	0.001	0.000	0.000	0.000	0.000
211	A	744	ARG	1	0.873	0.911	44.501	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	745	ILE	0	0.042	0.044	46.657	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	746	SER	0	-0.106	-0.059	47.544	0.003	0.003	0.000	0.000	0.000	0.000
214	A	747	LEU	0	0.021	0.026	50.215	0.000	0.000	0.000	0.000	0.000	0.000
215	A	748	THR	0	-0.034	-0.043	53.702	0.001	0.001	0.000	0.000	0.000	0.000
216	A	749	TYR	0	0.005	-0.014	57.037	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	750	GLU	-1	-0.865	-0.953	58.574	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	751	GLU	-1	-0.848	-0.878	56.743	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	752	VAL	0	0.002	-0.015	53.661	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	753	VAL	0	0.047	0.027	56.140	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	754	PRO	0	-0.006	0.005	58.587	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	755	CYS	0	-0.017	-0.010	54.656	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	756	ILE	0	0.003	0.004	54.158	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	757	ALA	0	-0.032	-0.004	55.474	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	758	GLN	0	-0.044	-0.021	58.087	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	759	GLY	0	0.043	0.022	54.354	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	760	LYS	1	0.827	0.913	52.931	0.024	0.024	0.000	0.000	0.000	0.000
228	A	761	LEU	0	0.040	0.010	48.790	0.002	0.002	0.000	0.000	0.000	0.000
229	A	762	SER	0	0.030	0.007	46.825	0.001	0.001	0.000	0.000	0.000	0.000
230	A	763	TYR	0	0.023	0.028	47.304	0.000	0.000	0.000	0.000	0.000	0.000
231	A	764	LEU	0	0.009	0.003	49.270	0.002	0.002	0.000	0.000	0.000	0.000
232	A	765	PHE	0	-0.015	-0.015	40.093	0.003	0.003	0.000	0.000	0.000	0.000
233	A	766	GLU	-1	-0.916	-0.953	44.640	-0.023	-0.023	0.000	0.000	0.000	0.000
234	A	767	TYR	0	-0.014	-0.013	45.630	0.004	0.004	0.000	0.000	0.000	0.000
235	A	768	ASP	-1	-0.796	-0.863	42.583	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	769	GLN	0	-0.010	-0.026	43.329	0.002	0.002	0.000	0.000	0.000	0.000
237	A	770	LEU	0	0.001	0.003	37.261	0.003	0.003	0.000	0.000	0.000	0.000
238	A	771	ASN	0	0.034	0.012	38.548	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	772	LYS	1	0.951	0.992	38.244	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	773	GLN	0	0.001	-0.019	37.583	0.005	0.005	0.000	0.000	0.000	0.000
241	A	774	MET	0	-0.026	-0.008	33.195	0.005	0.005	0.000	0.000	0.000	0.000
242	A	775	LEU	0	-0.003	0.017	33.454	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	776	THR	0	-0.076	-0.037	33.772	0.001	0.001	0.000	0.000	0.000	0.000
244	A	777	GLY	0	-0.012	-0.002	30.849	0.006	0.006	0.000	0.000	0.000	0.000
245	A	778	LYS	1	0.782	0.902	30.882	-0.022	-0.022	0.000	0.000	0.000	0.000
246	A	779	VAL	0	-0.062	-0.031	33.002	0.010	0.010	0.000	0.000	0.000	0.000
247	A	780	PHE	0	0.019	-0.008	31.160	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	781	PRO	0	0.063	0.044	26.993	-0.012	-0.012	0.000	0.000	0.000	0.000
249	A	782	PHE	0	-0.001	-0.028	23.152	0.007	0.007	0.000	0.000	0.000	0.000
250	A	783	PHE	0	-0.040	-0.007	27.180	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	784	SER	0	0.019	0.022	29.922	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	785	GLU	-1	-0.711	-0.825	32.323	-0.025	-0.025	0.000	0.000	0.000	0.000
253	A	786	LEU	0	-0.025	-0.005	35.955	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	787	PRO	0	0.033	0.007	37.717	0.006	0.006	0.000	0.000	0.000	0.000
255	A	788	ILE	0	0.006	0.008	40.595	0.000	0.000	0.000	0.000	0.000	0.000
256	A	789	THR	0	0.003	0.002	43.657	0.000	0.000	0.000	0.000	0.000	0.000
257	A	790	PHE	0	-0.031	0.006	43.798	0.001	0.001	0.000	0.000	0.000	0.000
258	A	791	PRO	0	0.075	0.025	48.581	0.001	0.001	0.000	0.000	0.000	0.000
259	A	792	PRO	0	0.003	0.012	49.535	0.000	0.000	0.000	0.000	0.000	0.000
260	A	793	THR	0	-0.031	-0.028	47.784	0.000	0.000	0.000	0.000	0.000	0.000
261	A	794	TYR	0	-0.054	-0.043	50.354	0.003	0.003	0.000	0.000	0.000	0.000
262	A	795	LYS	1	0.866	0.940	52.150	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	796	PHE	0	0.018	0.032	53.530	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	797	ASP	-1	-0.795	-0.867	57.746	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	798	ILE	0	-0.022	-0.038	58.892	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	799	GLY	0	-0.008	-0.004	60.108	0.000	0.000	0.000	0.000	0.000	0.000
267	A	800	THR	0	0.006	0.011	61.295	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	801	ASP	-1	-0.834	-0.905	58.854	-0.017	-0.017	0.000	0.000	0.000	0.000
269	A	802	ILE	0	-0.017	-0.008	60.002	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	803	TYR	0	-0.003	-0.020	53.705	0.000	0.000	0.000	0.000	0.000	0.000
271	A	804	ASP	-1	-0.735	-0.872	58.515	0.003	0.003	0.000	0.000	0.000	0.000
272	A	805	THR	0	-0.054	-0.042	60.418	0.000	0.000	0.000	0.000	0.000	0.000
273	A	806	SER	0	-0.069	-0.060	61.665	0.001	0.001	0.000	0.000	0.000	0.000
274	A	807	ASP	-1	-0.771	-0.892	63.942	0.008	0.008	0.000	0.000	0.000	0.000
275	A	808	LYS	1	0.705	0.843	59.755	-0.008	-0.008	0.000	0.000	0.000	0.000
276	A	809	HIS	0	0.004	0.011	59.094	0.000	0.000	0.000	0.000	0.000	0.000
277	A	810	ARG	1	0.898	0.944	55.332	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	811	VAL	0	-0.042	-0.006	53.834	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	812	PRO	0	-0.007	0.015	53.587	0.001	0.001	0.000	0.000	0.000	0.000
280	A	813	ALA	0	0.000	-0.018	48.650	0.001	0.001	0.000	0.000	0.000	0.000
281	A	814	TRP	0	0.022	0.014	45.248	0.001	0.001	0.000	0.000	0.000	0.000
282	A	815	THR	0	-0.045	-0.023	44.992	0.001	0.001	0.000	0.000	0.000	0.000
283	A	816	ASP	-1	-0.846	-0.873	44.262	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	817	ARG	1	0.751	0.824	39.661	0.016	0.016	0.000	0.000	0.000	0.000
285	A	818	ILE	0	-0.043	-0.028	36.772	0.004	0.004	0.000	0.000	0.000	0.000
286	A	819	LEU	0	0.017	0.032	33.887	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	820	TYR	0	0.009	-0.015	29.567	0.011	0.011	0.000	0.000	0.000	0.000
288	A	821	ARG	1	0.923	0.964	23.657	0.008	0.008	0.000	0.000	0.000	0.000
289	A	822	GLY	0	0.055	0.021	24.453	0.006	0.006	0.000	0.000	0.000	0.000
290	A	823	GLU	-1	-0.933	-0.970	23.017	-0.201	-0.201	0.000	0.000	0.000	0.000
291	A	824	LEU	0	-0.085	-0.026	25.951	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	825	VAL	0	0.023	0.005	29.439	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	826	PRO	0	-0.032	-0.016	31.909	0.009	0.009	0.000	0.000	0.000	0.000
294	A	827	HIS	0	-0.042	-0.027	34.964	0.001	0.001	0.000	0.000	0.000	0.000
295	A	828	SER	0	-0.025	-0.015	38.384	0.003	0.003	0.000	0.000	0.000	0.000
296	A	829	TYR	0	-0.022	-0.056	40.062	0.002	0.002	0.000	0.000	0.000	0.000
297	A	830	GLN	0	-0.029	-0.018	42.041	0.003	0.003	0.000	0.000	0.000	0.000
298	A	831	SER	0	-0.005	0.022	45.707	0.003	0.003	0.000	0.000	0.000	0.000
299	A	832	VAL	0	0.009	-0.008	48.388	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	833	PRO	0	0.038	0.009	51.083	0.002	0.002	0.000	0.000	0.000	0.000
301	A	834	LEU	0	-0.035	0.002	52.399	0.000	0.000	0.000	0.000	0.000	0.000
302	A	835	TYR	0	-0.074	-0.058	55.331	0.000	0.000	0.000	0.000	0.000	0.000
303	A	836	TYR	0	-0.046	-0.045	55.241	0.001	0.001	0.000	0.000	0.000	0.000
304	A	837	SER	0	-0.031	-0.028	52.793	0.002	0.002	0.000	0.000	0.000	0.000
305	A	838	ASP	-1	-0.809	-0.881	54.267	0.001	0.001	0.000	0.000	0.000	0.000
306	A	839	HIS	1	0.835	0.897	48.671	0.001	0.001	0.000	0.000	0.000	0.000
307	A	840	ARG	1	0.802	0.902	51.170	0.014	0.014	0.000	0.000	0.000	0.000
308	A	841	PRO	0	0.003	0.008	48.509	0.001	0.001	0.000	0.000	0.000	0.000
309	A	842	ILE	0	-0.002	-0.015	42.743	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	843	TYR	0	-0.009	-0.013	42.931	0.001	0.001	0.000	0.000	0.000	0.000
311	A	844	ALA	0	0.041	0.019	38.536	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	845	THR	0	-0.025	-0.010	38.784	0.002	0.002	0.000	0.000	0.000	0.000
313	A	846	TYR	0	0.030	0.009	33.377	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	847	GLU	-1	-0.867	-0.902	33.143	-0.115	-0.115	0.000	0.000	0.000	0.000
315	A	848	ALA	0	0.011	0.000	29.749	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	849	ASN	0	0.016	0.013	25.960	-0.010	-0.010	0.000	0.000	0.000	0.000
317	A	850	ILE	0	-0.018	-0.004	26.595	0.002	0.002	0.000	0.000	0.000	0.000
318	A	851	VAL	0	0.043	0.018	21.723	-0.011	-0.011	0.000	0.000	0.000	0.000
319	A	852	LYS	1	0.851	0.916	24.834	0.158	0.158	0.000	0.000	0.000	0.000
320	A	853	VAL	0	-0.038	-0.035	19.465	-0.022	-0.022	0.000	0.000	0.000	0.000
321	A	854	ASP	-1	-0.796	-0.869	22.898	-0.159	-0.159	0.000	0.000	0.000	0.000
322	A	855	ARG	1	0.825	0.854	17.788	0.136	0.136	0.000	0.000	0.000	0.000
323	A	856	GLU	-1	-0.922	-0.943	20.078	-0.131	-0.131	0.000	0.000	0.000	0.000
324	A	857	LYS	1	0.867	0.907	21.568	0.208	0.208	0.000	0.000	0.000	0.000
325	A	858	LYS	1	0.868	0.951	15.113	0.480	0.480	0.000	0.000	0.000	0.000
326	A	859	LYS	1	0.828	0.903	14.596	0.134	0.134	0.000	0.000	0.000	0.000
327	A	860	ILE	0	0.023	0.011	17.366	-0.013	-0.013	0.000	0.000	0.000	0.000
328	A	861	LEU	0	0.039	0.024	18.365	-0.019	-0.019	0.000	0.000	0.000	0.000
329	A	862	PHE	0	-0.034	-0.010	9.490	-0.032	-0.032	0.000	0.000	0.000	0.000
330	A	863	GLU	-1	-0.817	-0.914	14.219	-0.299	-0.299	0.000	0.000	0.000	0.000
331	A	864	GLU	-1	-0.929	-0.952	15.911	-0.330	-0.330	0.000	0.000	0.000	0.000
332	A	865	LEU	0	0.015	-0.011	13.893	-0.005	-0.005	0.000	0.000	0.000	0.000
333	A	866	TYR	0	-0.073	-0.063	8.371	0.025	0.025	0.000	0.000	0.000	0.000
334	A	867	ASN	0	-0.048	-0.051	13.569	0.046	0.046	0.000	0.000	0.000	0.000
335	A	868	GLN	0	0.018	0.026	16.437	-0.006	-0.006	0.000	0.000	0.000	0.000
336	A	869	ARG	1	0.848	0.906	10.266	0.677	0.677	0.000	0.000	0.000	0.000
337	A	870	LYS	1	0.902	0.942	12.702	0.335	0.335	0.000	0.000	0.000	0.000
338	A	871	GLN	0	-0.072	-0.036	13.945	0.046	0.046	0.000	0.000	0.000	0.000
339	A	872	GLU	-1	-0.796	-0.871	14.966	-0.467	-0.467	0.000	0.000	0.000	0.000
340	A	873	VAL	0	-0.028	-0.016	11.110	0.020	0.020	0.000	0.000	0.000	0.000
341	A	874	ARG	1	0.874	0.939	14.399	0.220	0.220	0.000	0.000	0.000	0.000
342	A	875	ASP	-1	-0.820	-0.907	17.215	-0.163	-0.163	0.000	0.000	0.000	0.000
343	A	876	ALA	0	-0.044	-0.018	15.908	0.014	0.014	0.000	0.000	0.000	0.000
344	A	877	SER	0	-0.092	-0.041	15.566	0.021	0.021	0.000	0.000	0.000	0.000
345	A	878	GLN	0	-0.068	-0.018	17.974	0.021	0.021	0.000	0.000	0.000	0.000

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