FMO DATABASE

FMODB ID: KG3V3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5647731.325591
FMO2-HF: Nuclear repulsion	5508699.351676
FMO2-HF: Total energy	-139031.973915
FMO2-MP2: Total energy	-139441.653351

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.
-45.78	-47.995	25.089	-11.838	-11.036	-0.062

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 : -0.040 / q_NPA : -0.053

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	0.027	0.018	2.342	-7.592	-1.521	2.385	-2.734	-5.723	0.021
4	A	537	ILE	0	-0.013	0.003	3.807	-1.957	-1.599	0.032	-0.006	-0.384	0.001
5	A	538	HIS	0	-0.023	-0.019	5.310	0.156	0.156	0.000	0.000	0.000	0.000
6	A	539	GLU	-1	-0.893	-0.916	1.548	-39.071	-47.815	22.673	-9.094	-4.835	-0.084
7	A	540	TYR	0	0.020	0.000	5.034	0.679	0.779	-0.001	-0.004	-0.094	0.000
8	A	541	VAL	0	0.015	0.021	7.436	0.355	0.355	0.000	0.000	0.000	0.000
9	A	542	ASN	0	-0.027	-0.018	7.959	0.183	0.183	0.000	0.000	0.000	0.000
10	A	543	HIS	0	-0.029	-0.005	8.362	0.429	0.429	0.000	0.000	0.000	0.000
11	A	544	GLU	-1	-0.787	-0.895	10.206	-0.872	-0.872	0.000	0.000	0.000	0.000
12	A	545	LEU	0	-0.041	-0.026	12.927	0.161	0.161	0.000	0.000	0.000	0.000
13	A	546	ARG	1	0.921	0.961	11.033	1.226	1.226	0.000	0.000	0.000	0.000
14	A	547	LYS	1	0.784	0.888	12.878	1.194	1.194	0.000	0.000	0.000	0.000
15	A	548	ARG	1	0.820	0.905	17.342	0.567	0.567	0.000	0.000	0.000	0.000
16	A	549	GLU	-1	-0.798	-0.887	16.166	-0.580	-0.580	0.000	0.000	0.000	0.000
17	A	550	ASN	0	-0.022	-0.005	19.391	0.020	0.020	0.000	0.000	0.000	0.000
18	A	551	GLU	-1	-0.834	-0.897	21.936	-0.363	-0.363	0.000	0.000	0.000	0.000
19	A	552	PHE	0	-0.059	-0.034	17.018	0.033	0.033	0.000	0.000	0.000	0.000
20	A	553	SER	0	0.011	-0.005	20.760	0.012	0.012	0.000	0.000	0.000	0.000
21	A	554	GLU	-1	-0.839	-0.890	23.272	-0.170	-0.170	0.000	0.000	0.000	0.000
22	A	555	HIS	0	0.001	-0.019	22.752	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	556	LYS	1	0.820	0.891	27.601	0.107	0.107	0.000	0.000	0.000	0.000
24	A	557	ASN	0	0.013	0.016	30.164	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	558	VAL	0	-0.025	0.000	31.699	0.009	0.009	0.000	0.000	0.000	0.000
26	A	559	LYS	1	0.952	0.989	33.687	0.089	0.089	0.000	0.000	0.000	0.000
27	A	560	ILE	0	-0.027	-0.022	32.562	0.007	0.007	0.000	0.000	0.000	0.000
28	A	561	PHE	0	0.033	0.017	36.826	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	562	VAL	0	-0.006	-0.007	36.126	0.004	0.004	0.000	0.000	0.000	0.000
30	A	563	ALA	0	0.013	0.012	39.507	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	564	SER	0	0.029	0.002	42.237	0.005	0.005	0.000	0.000	0.000	0.000
32	A	565	TYR	0	-0.006	-0.001	44.053	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	566	ASN	0	-0.013	-0.021	47.539	0.002	0.002	0.000	0.000	0.000	0.000
34	A	567	LEU	0	0.013	0.009	49.017	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	568	ASN	0	0.059	0.043	52.052	0.001	0.001	0.000	0.000	0.000	0.000
36	A	569	GLY	0	-0.028	-0.012	53.498	0.000	0.000	0.000	0.000	0.000	0.000
37	A	570	CYS	0	-0.089	-0.021	54.512	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	571	SER	0	0.015	-0.014	55.345	0.001	0.001	0.000	0.000	0.000	0.000
39	A	572	ALA	0	-0.014	0.006	53.828	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	573	THR	0	0.053	0.008	54.641	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	574	THR	0	-0.007	-0.011	54.192	0.000	0.000	0.000	0.000	0.000	0.000
42	A	575	LYS	1	0.845	0.934	54.864	0.013	0.013	0.000	0.000	0.000	0.000
43	A	576	LEU	0	0.048	0.021	50.471	0.001	0.001	0.000	0.000	0.000	0.000
44	A	577	GLU	-1	-0.792	-0.889	51.667	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	578	ASN	0	0.006	-0.003	51.879	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	579	TRP	0	-0.058	-0.033	45.890	0.000	0.000	0.000	0.000	0.000	0.000
47	A	580	LEU	0	0.007	-0.016	46.184	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	581	PHE	0	-0.032	-0.034	47.175	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	582	PRO	0	-0.005	0.021	46.686	0.000	0.000	0.000	0.000	0.000	0.000
50	A	583	GLU	-1	-0.853	-0.904	45.187	-0.046	-0.046	0.000	0.000	0.000	0.000
51	A	584	ASN	0	-0.022	-0.016	48.159	0.004	0.004	0.000	0.000	0.000	0.000
52	A	585	THR	0	-0.078	-0.056	44.209	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	586	PRO	0	-0.013	-0.020	42.930	0.003	0.003	0.000	0.000	0.000	0.000
54	A	587	LEU	0	0.054	0.037	43.381	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	588	ALA	0	0.021	0.026	39.631	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	589	ASP	-1	-0.758	-0.860	36.792	-0.073	-0.073	0.000	0.000	0.000	0.000
57	A	590	ILE	0	-0.024	-0.018	34.211	0.005	0.005	0.000	0.000	0.000	0.000
58	A	591	TYR	0	0.018	0.014	38.438	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	592	VAL	0	-0.028	-0.013	35.867	0.006	0.006	0.000	0.000	0.000	0.000
60	A	593	VAL	0	0.029	0.008	39.305	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	594	GLY	0	-0.017	-0.018	41.639	0.005	0.005	0.000	0.000	0.000	0.000
62	A	595	PHE	0	0.015	-0.005	42.435	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	596	GLN	0	0.006	-0.011	42.727	0.002	0.002	0.000	0.000	0.000	0.000
64	A	597	GLU	-1	-0.763	-0.850	46.821	0.019	0.019	0.000	0.000	0.000	0.000
65	A	598	ILE	0	0.009	-0.002	47.442	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	599	VAL	0	-0.046	-0.015	51.011	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	600	GLN	0	0.004	-0.001	52.322	0.002	0.002	0.000	0.000	0.000	0.000
68	A	601	LEU	0	-0.037	-0.022	48.872	0.003	0.003	0.000	0.000	0.000	0.000
69	A	602	THR	0	0.032	0.003	53.543	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	603	PRO	0	-0.037	-0.021	54.235	0.002	0.002	0.000	0.000	0.000	0.000
71	A	604	GLN	0	-0.010	0.003	55.284	0.001	0.001	0.000	0.000	0.000	0.000
72	A	605	GLN	0	0.013	0.013	55.119	0.000	0.000	0.000	0.000	0.000	0.000
73	A	606	VAL	0	0.009	0.015	50.634	0.000	0.000	0.000	0.000	0.000	0.000
74	A	607	ILE	0	0.014	0.004	51.330	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	608	SER	0	-0.005	-0.019	50.623	0.003	0.003	0.000	0.000	0.000	0.000
76	A	609	ALA	0	-0.057	-0.017	48.053	0.001	0.001	0.000	0.000	0.000	0.000
77	A	610	ASP	-1	-0.761	-0.879	49.836	0.021	0.021	0.000	0.000	0.000	0.000
78	A	611	PRO	0	-0.002	-0.010	48.468	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	612	ALA	0	-0.020	0.006	49.864	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	613	LYS	1	0.959	0.955	53.023	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	614	ARG	1	0.807	0.891	44.807	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	615	ARG	1	0.954	0.975	47.082	-0.024	-0.024	0.000	0.000	0.000	0.000
83	A	616	GLU	-1	-0.834	-0.901	50.637	0.007	0.007	0.000	0.000	0.000	0.000
84	A	617	TRP	0	0.079	0.039	49.270	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	618	GLU	-1	-0.776	-0.850	45.932	0.012	0.012	0.000	0.000	0.000	0.000
86	A	619	SER	0	-0.040	-0.001	48.551	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	620	CYS	0	-0.064	-0.019	51.803	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	621	VAL	0	0.055	0.019	45.941	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	622	LYS	1	0.858	0.927	46.953	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	623	ARG	1	0.930	0.954	49.081	0.001	0.001	0.000	0.000	0.000	0.000
91	A	624	LEU	0	-0.009	0.007	50.569	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	625	LEU	0	-0.019	-0.006	44.849	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	626	ASN	0	-0.020	-0.034	48.136	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	627	GLY	0	0.006	0.021	50.648	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	628	LYS	1	0.877	0.957	49.993	0.033	0.033	0.000	0.000	0.000	0.000
96	A	629	CYS	0	-0.084	-0.015	48.679	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	630	THR	0	-0.014	-0.010	51.126	0.001	0.001	0.000	0.000	0.000	0.000
98	A	631	SER	0	-0.013	-0.007	52.500	0.001	0.001	0.000	0.000	0.000	0.000
99	A	632	GLY	0	0.005	0.015	49.816	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	633	PRO	0	-0.019	-0.016	45.912	0.002	0.002	0.000	0.000	0.000	0.000
101	A	634	GLY	0	0.041	0.022	47.291	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	635	TYR	0	-0.083	-0.073	42.278	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	636	VAL	0	0.023	0.014	41.559	0.004	0.004	0.000	0.000	0.000	0.000
104	A	637	GLN	0	-0.014	-0.025	42.202	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	638	LEU	0	0.001	0.017	34.645	0.003	0.003	0.000	0.000	0.000	0.000
106	A	639	ARG	1	0.871	0.914	34.585	-0.034	-0.034	0.000	0.000	0.000	0.000
107	A	640	SER	0	-0.056	-0.048	39.364	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	641	GLY	0	0.002	-0.002	40.152	0.005	0.005	0.000	0.000	0.000	0.000
109	A	642	GLN	0	-0.022	-0.027	41.183	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	643	LEU	0	0.012	0.013	40.403	0.005	0.005	0.000	0.000	0.000	0.000
111	A	644	VAL	0	0.032	0.017	43.611	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	645	GLY	0	0.044	0.023	47.282	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	646	THR	0	0.001	0.011	41.923	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	647	ALA	0	-0.023	-0.023	42.935	0.004	0.004	0.000	0.000	0.000	0.000
115	A	648	LEU	0	-0.029	0.007	36.477	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	649	MET	0	-0.032	-0.007	41.030	0.003	0.003	0.000	0.000	0.000	0.000
117	A	650	ILE	0	0.003	0.017	35.696	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	651	PHE	0	0.016	-0.001	39.722	0.004	0.004	0.000	0.000	0.000	0.000
119	A	652	CYS	0	-0.028	-0.008	38.075	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	653	LYS	1	0.895	0.946	40.106	0.063	0.063	0.000	0.000	0.000	0.000
121	A	654	GLU	-1	-0.833	-0.923	40.163	-0.029	-0.029	0.000	0.000	0.000	0.000
122	A	655	SER	0	0.004	-0.005	39.346	0.001	0.001	0.000	0.000	0.000	0.000
123	A	656	CYS	0	-0.066	-0.029	35.962	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	657	LEU	0	0.031	0.018	35.347	0.001	0.001	0.000	0.000	0.000	0.000
125	A	658	PRO	0	-0.030	-0.018	35.137	0.004	0.004	0.000	0.000	0.000	0.000
126	A	659	SER	0	0.033	0.002	31.712	0.002	0.002	0.000	0.000	0.000	0.000
127	A	660	ILE	0	-0.057	-0.010	30.700	0.001	0.001	0.000	0.000	0.000	0.000
128	A	661	LYS	1	0.846	0.916	28.600	0.038	0.038	0.000	0.000	0.000	0.000
129	A	662	ASN	0	-0.049	-0.036	25.494	0.009	0.009	0.000	0.000	0.000	0.000
130	A	663	VAL	0	0.074	0.050	29.232	0.007	0.007	0.000	0.000	0.000	0.000
131	A	664	GLU	-1	-0.849	-0.906	27.901	0.107	0.107	0.000	0.000	0.000	0.000
132	A	665	GLY	0	0.010	-0.009	32.127	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	666	THR	0	-0.069	-0.044	31.805	0.006	0.006	0.000	0.000	0.000	0.000
134	A	667	VAL	0	0.009	0.003	35.009	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	668	LYS	1	0.867	0.947	34.028	-0.108	-0.108	0.000	0.000	0.000	0.000
136	A	669	LYS	1	0.907	0.963	37.405	-0.077	-0.077	0.000	0.000	0.000	0.000
137	A	670	THR	0	-0.019	-0.008	39.106	0.008	0.008	0.000	0.000	0.000	0.000
138	A	671	GLY	0	-0.003	-0.022	40.445	0.002	0.002	0.000	0.000	0.000	0.000
139	A	672	LEU	0	-0.020	0.007	41.122	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	673	GLY	0	0.101	0.062	43.165	0.001	0.001	0.000	0.000	0.000	0.000
141	A	674	GLY	0	-0.041	-0.022	46.250	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	675	VAL	0	-0.016	0.004	47.565	0.000	0.000	0.000	0.000	0.000	0.000
143	A	676	SER	0	-0.041	-0.023	46.873	0.004	0.004	0.000	0.000	0.000	0.000
144	A	677	GLY	0	0.041	0.003	47.178	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	678	ASN	0	-0.036	-0.027	46.677	0.004	0.004	0.000	0.000	0.000	0.000
146	A	679	LYS	1	0.851	0.931	43.779	-0.036	-0.036	0.000	0.000	0.000	0.000
147	A	680	GLY	0	0.031	0.003	40.048	0.006	0.006	0.000	0.000	0.000	0.000
148	A	681	ALA	0	-0.020	-0.004	36.508	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	682	VAL	0	-0.042	-0.017	38.010	0.006	0.006	0.000	0.000	0.000	0.000
150	A	683	ALA	0	0.033	0.016	33.036	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	684	ILE	0	-0.036	-0.023	33.934	0.006	0.006	0.000	0.000	0.000	0.000
152	A	685	ARG	1	0.704	0.826	25.249	-0.039	-0.039	0.000	0.000	0.000	0.000
153	A	686	PHE	0	-0.004	-0.022	29.375	0.006	0.006	0.000	0.000	0.000	0.000
154	A	687	ASP	-1	-0.707	-0.806	24.921	0.015	0.015	0.000	0.000	0.000	0.000
155	A	688	TYR	0	0.045	-0.002	27.416	0.009	0.009	0.000	0.000	0.000	0.000
156	A	689	GLU	-1	-0.843	-0.912	27.393	-0.109	-0.109	0.000	0.000	0.000	0.000
157	A	690	ASP	-1	-0.818	-0.876	21.982	-0.120	-0.120	0.000	0.000	0.000	0.000
158	A	691	THR	0	0.010	0.029	22.258	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	692	GLY	0	0.021	0.008	23.343	0.020	0.020	0.000	0.000	0.000	0.000
160	A	693	LEU	0	-0.046	-0.032	24.834	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	694	CYS	0	-0.043	-0.019	27.836	0.022	0.022	0.000	0.000	0.000	0.000
162	A	695	PHE	0	0.026	0.022	29.581	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	696	ILE	0	-0.014	-0.020	30.428	0.010	0.010	0.000	0.000	0.000	0.000
164	A	697	THR	0	0.011	0.021	34.753	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	698	SER	0	-0.004	-0.034	37.856	0.009	0.009	0.000	0.000	0.000	0.000
166	A	699	HIS	0	-0.016	-0.010	40.153	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	700	LEU	0	-0.007	0.012	38.683	0.005	0.005	0.000	0.000	0.000	0.000
168	A	701	ALA	0	0.008	0.008	42.866	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	702	ALA	0	0.007	0.012	45.180	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	703	GLY	0	0.018	0.011	48.486	0.003	0.003	0.000	0.000	0.000	0.000
171	A	704	TYR	0	-0.033	-0.026	49.366	0.000	0.000	0.000	0.000	0.000	0.000
172	A	705	THR	0	0.087	0.027	48.876	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	706	ASN	0	-0.037	-0.002	46.608	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	707	TYR	0	0.037	-0.003	41.628	0.000	0.000	0.000	0.000	0.000	0.000
175	A	708	ASP	-1	-0.819	-0.908	40.811	0.052	0.052	0.000	0.000	0.000	0.000
176	A	709	GLU	-1	-0.899	-0.942	40.660	0.057	0.057	0.000	0.000	0.000	0.000
177	A	710	ARG	1	0.844	0.911	40.860	-0.026	-0.026	0.000	0.000	0.000	0.000
178	A	711	ASP	-1	-0.717	-0.840	36.999	0.048	0.048	0.000	0.000	0.000	0.000
179	A	712	HIS	0	-0.002	-0.001	36.285	0.008	0.008	0.000	0.000	0.000	0.000
180	A	713	ASP	-1	-0.776	-0.886	37.079	0.065	0.065	0.000	0.000	0.000	0.000
181	A	714	TYR	0	0.028	0.024	29.330	0.003	0.003	0.000	0.000	0.000	0.000
182	A	715	ARG	1	0.950	0.972	32.209	-0.085	-0.085	0.000	0.000	0.000	0.000
183	A	716	THR	0	-0.068	-0.028	32.471	0.015	0.015	0.000	0.000	0.000	0.000
184	A	717	ILE	0	-0.025	-0.015	33.318	0.008	0.008	0.000	0.000	0.000	0.000
185	A	718	ALA	0	-0.004	-0.004	29.293	0.007	0.007	0.000	0.000	0.000	0.000
186	A	719	SER	0	-0.030	-0.015	28.433	0.016	0.016	0.000	0.000	0.000	0.000
187	A	720	GLY	0	-0.010	-0.013	28.868	0.019	0.019	0.000	0.000	0.000	0.000
188	A	721	LEU	0	-0.011	0.017	31.445	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	722	ARG	1	0.831	0.910	24.224	-0.197	-0.197	0.000	0.000	0.000	0.000
190	A	723	PHE	0	0.029	0.033	28.060	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	724	ARG	1	0.951	0.975	27.770	-0.080	-0.080	0.000	0.000	0.000	0.000
192	A	725	ARG	1	0.938	0.952	19.369	-0.250	-0.250	0.000	0.000	0.000	0.000
193	A	726	GLY	0	0.063	0.049	23.645	0.028	0.028	0.000	0.000	0.000	0.000
194	A	727	ARG	1	0.816	0.909	23.661	-0.082	-0.082	0.000	0.000	0.000	0.000
195	A	728	SER	0	0.006	-0.013	23.287	-0.024	-0.024	0.000	0.000	0.000	0.000
196	A	729	ILE	0	0.077	0.003	25.514	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	730	PHE	0	0.023	0.013	23.079	-0.019	-0.019	0.000	0.000	0.000	0.000
198	A	731	ASN	0	-0.064	0.004	19.529	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	732	HIS	0	-0.024	-0.015	21.877	0.009	0.009	0.000	0.000	0.000	0.000
200	A	733	ASP	-1	-0.797	-0.875	20.961	-0.125	-0.125	0.000	0.000	0.000	0.000
201	A	734	TYR	0	-0.037	-0.032	22.840	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	735	VAL	0	-0.040	-0.025	25.694	0.020	0.020	0.000	0.000	0.000	0.000
203	A	736	VAL	0	0.018	0.012	28.473	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	737	TRP	0	-0.066	-0.045	30.854	0.013	0.013	0.000	0.000	0.000	0.000
205	A	738	PHE	0	0.058	0.022	34.145	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	739	GLY	0	0.004	0.002	37.909	0.007	0.007	0.000	0.000	0.000	0.000
207	A	740	ASP	-1	-0.702	-0.832	41.269	0.012	0.012	0.000	0.000	0.000	0.000
208	A	741	PHE	0	0.016	-0.012	36.507	0.006	0.006	0.000	0.000	0.000	0.000
209	A	742	ASN	0	-0.046	-0.027	42.044	0.003	0.003	0.000	0.000	0.000	0.000
210	A	743	TYR	0	0.003	-0.014	38.558	0.000	0.000	0.000	0.000	0.000	0.000
211	A	744	ARG	1	0.860	0.914	44.443	-0.020	-0.020	0.000	0.000	0.000	0.000
212	A	745	ILE	0	0.040	0.033	46.725	0.000	0.000	0.000	0.000	0.000	0.000
213	A	746	SER	0	-0.106	-0.069	47.191	0.003	0.003	0.000	0.000	0.000	0.000
214	A	747	LEU	0	-0.004	0.012	49.895	0.000	0.000	0.000	0.000	0.000	0.000
215	A	748	THR	0	-0.008	-0.028	53.485	0.002	0.002	0.000	0.000	0.000	0.000
216	A	749	TYR	0	-0.019	-0.018	56.748	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	750	GLU	-1	-0.851	-0.946	58.376	0.004	0.004	0.000	0.000	0.000	0.000
218	A	751	GLU	-1	-0.819	-0.867	56.602	0.002	0.002	0.000	0.000	0.000	0.000
219	A	752	VAL	0	0.010	-0.012	53.437	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	753	VAL	0	0.021	0.014	55.894	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	754	PRO	0	-0.006	-0.004	58.513	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	755	CYS	0	-0.025	-0.014	54.581	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	756	ILE	0	-0.019	-0.009	54.076	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	757	ALA	0	-0.023	0.004	55.592	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	758	GLN	0	-0.028	-0.013	58.106	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	759	GLY	0	0.060	0.033	54.423	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	760	LYS	1	0.828	0.917	52.903	0.017	0.017	0.000	0.000	0.000	0.000
228	A	761	LEU	0	0.011	-0.008	48.941	0.002	0.002	0.000	0.000	0.000	0.000
229	A	762	SER	0	0.031	-0.001	46.875	0.001	0.001	0.000	0.000	0.000	0.000
230	A	763	TYR	0	0.011	0.025	47.215	0.001	0.001	0.000	0.000	0.000	0.000
231	A	764	LEU	0	-0.011	-0.006	49.095	0.003	0.003	0.000	0.000	0.000	0.000
232	A	765	PHE	0	-0.002	-0.007	40.057	0.003	0.003	0.000	0.000	0.000	0.000
233	A	766	GLU	-1	-0.896	-0.948	44.332	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	767	TYR	0	0.004	0.010	45.364	0.005	0.005	0.000	0.000	0.000	0.000
235	A	768	ASP	-1	-0.790	-0.848	42.493	0.004	0.004	0.000	0.000	0.000	0.000
236	A	769	GLN	0	0.002	-0.009	43.165	0.003	0.003	0.000	0.000	0.000	0.000
237	A	770	LEU	0	0.016	0.015	36.982	0.005	0.005	0.000	0.000	0.000	0.000
238	A	771	ASN	0	0.027	0.009	38.413	0.000	0.000	0.000	0.000	0.000	0.000
239	A	772	LYS	1	0.951	0.991	38.311	-0.023	-0.023	0.000	0.000	0.000	0.000
240	A	773	GLN	0	-0.032	-0.029	37.314	0.006	0.006	0.000	0.000	0.000	0.000
241	A	774	MET	0	-0.017	-0.005	32.899	0.005	0.005	0.000	0.000	0.000	0.000
242	A	775	LEU	0	-0.004	0.016	33.434	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	776	THR	0	-0.081	-0.046	34.109	0.002	0.002	0.000	0.000	0.000	0.000
244	A	777	GLY	0	-0.004	0.000	30.970	0.008	0.008	0.000	0.000	0.000	0.000
245	A	778	LYS	1	0.729	0.850	30.967	-0.039	-0.039	0.000	0.000	0.000	0.000
246	A	779	VAL	0	-0.045	-0.025	32.799	0.011	0.011	0.000	0.000	0.000	0.000
247	A	780	PHE	0	0.025	-0.003	30.882	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	781	PRO	0	0.072	0.056	27.050	-0.013	-0.013	0.000	0.000	0.000	0.000
249	A	782	PHE	0	-0.005	-0.022	23.140	0.009	0.009	0.000	0.000	0.000	0.000
250	A	783	PHE	0	-0.047	-0.011	26.833	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	784	SER	0	-0.033	-0.016	29.804	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	785	GLU	-1	-0.716	-0.822	32.450	-0.012	-0.012	0.000	0.000	0.000	0.000
253	A	786	LEU	0	0.003	0.009	36.128	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	787	PRO	0	0.005	-0.008	37.789	0.006	0.006	0.000	0.000	0.000	0.000
255	A	788	ILE	0	0.017	0.013	40.625	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	789	THR	0	-0.010	0.003	43.755	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	790	PHE	0	-0.005	0.008	43.879	0.000	0.000	0.000	0.000	0.000	0.000
258	A	791	PRO	0	0.069	0.015	48.880	0.001	0.001	0.000	0.000	0.000	0.000
259	A	792	PRO	0	0.001	0.010	49.625	0.000	0.000	0.000	0.000	0.000	0.000
260	A	793	THR	0	0.012	-0.011	47.066	0.000	0.000	0.000	0.000	0.000	0.000
261	A	794	TYR	0	-0.076	-0.033	49.925	0.002	0.002	0.000	0.000	0.000	0.000
262	A	795	LYS	1	0.833	0.913	51.664	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	796	PHE	0	0.048	0.007	53.443	0.000	0.000	0.000	0.000	0.000	0.000
264	A	797	ASP	-1	-0.816	-0.878	57.710	0.005	0.005	0.000	0.000	0.000	0.000
265	A	798	ILE	0	-0.015	-0.022	58.670	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	799	GLY	0	-0.011	-0.002	60.242	0.000	0.000	0.000	0.000	0.000	0.000
267	A	800	THR	0	-0.045	-0.025	61.265	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	801	ASP	-1	-0.788	-0.871	58.431	-0.011	-0.011	0.000	0.000	0.000	0.000
269	A	802	ILE	0	-0.009	0.013	60.187	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	803	TYR	0	0.003	-0.024	53.662	0.000	0.000	0.000	0.000	0.000	0.000
271	A	804	ASP	-1	-0.761	-0.863	58.594	0.010	0.010	0.000	0.000	0.000	0.000
272	A	805	THR	0	-0.034	-0.043	60.585	0.001	0.001	0.000	0.000	0.000	0.000
273	A	806	SER	0	-0.055	-0.041	61.863	0.001	0.001	0.000	0.000	0.000	0.000
274	A	807	ASP	-1	-0.770	-0.887	63.723	0.013	0.013	0.000	0.000	0.000	0.000
275	A	808	LYS	1	0.716	0.852	59.717	-0.013	-0.013	0.000	0.000	0.000	0.000
276	A	809	HIS	0	-0.033	-0.008	59.039	0.001	0.001	0.000	0.000	0.000	0.000
277	A	810	ARG	1	0.883	0.928	54.978	-0.017	-0.017	0.000	0.000	0.000	0.000
278	A	811	VAL	0	-0.012	0.002	53.429	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	812	PRO	0	-0.006	0.014	53.372	0.001	0.001	0.000	0.000	0.000	0.000
280	A	813	ALA	0	-0.026	-0.019	48.340	0.001	0.001	0.000	0.000	0.000	0.000
281	A	814	TRP	0	0.004	0.017	45.054	0.000	0.000	0.000	0.000	0.000	0.000
282	A	815	THR	0	-0.046	-0.023	44.725	0.001	0.001	0.000	0.000	0.000	0.000
283	A	816	ASP	-1	-0.846	-0.876	43.906	0.006	0.006	0.000	0.000	0.000	0.000
284	A	817	ARG	1	0.728	0.804	39.767	0.003	0.003	0.000	0.000	0.000	0.000
285	A	818	ILE	0	-0.033	-0.038	36.855	0.004	0.004	0.000	0.000	0.000	0.000
286	A	819	LEU	0	0.000	0.027	33.689	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	820	TYR	0	-0.004	-0.017	29.617	0.011	0.011	0.000	0.000	0.000	0.000
288	A	821	ARG	1	0.933	0.964	23.786	-0.024	-0.024	0.000	0.000	0.000	0.000
289	A	822	GLY	0	0.064	0.038	24.391	0.007	0.007	0.000	0.000	0.000	0.000
290	A	823	GLU	-1	-0.910	-0.959	22.966	-0.172	-0.172	0.000	0.000	0.000	0.000
291	A	824	LEU	0	-0.096	-0.040	25.988	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	825	VAL	0	0.028	0.014	29.490	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	826	PRO	0	-0.023	-0.011	32.014	0.008	0.008	0.000	0.000	0.000	0.000
294	A	827	HIS	0	-0.044	-0.027	35.114	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	828	SER	0	-0.055	-0.035	38.556	0.003	0.003	0.000	0.000	0.000	0.000
296	A	829	TYR	0	-0.020	-0.050	39.905	0.002	0.002	0.000	0.000	0.000	0.000
297	A	830	GLN	0	0.001	0.001	41.941	0.002	0.002	0.000	0.000	0.000	0.000
298	A	831	SER	0	0.013	0.021	45.686	0.002	0.002	0.000	0.000	0.000	0.000
299	A	832	VAL	0	-0.018	-0.020	48.413	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	833	PRO	0	0.026	0.006	51.108	0.003	0.003	0.000	0.000	0.000	0.000
301	A	834	LEU	0	-0.040	-0.014	52.224	0.000	0.000	0.000	0.000	0.000	0.000
302	A	835	TYR	0	-0.035	-0.045	55.298	0.001	0.001	0.000	0.000	0.000	0.000
303	A	836	TYR	0	-0.050	-0.043	55.044	0.001	0.001	0.000	0.000	0.000	0.000
304	A	837	SER	0	-0.039	-0.028	52.855	0.002	0.002	0.000	0.000	0.000	0.000
305	A	838	ASP	-1	-0.764	-0.863	54.374	0.008	0.008	0.000	0.000	0.000	0.000
306	A	839	HIS	1	0.793	0.884	48.908	-0.009	-0.009	0.000	0.000	0.000	0.000
307	A	840	ARG	1	0.814	0.901	51.293	0.007	0.007	0.000	0.000	0.000	0.000
308	A	841	PRO	0	-0.017	-0.006	48.557	0.001	0.001	0.000	0.000	0.000	0.000
309	A	842	ILE	0	0.015	0.005	42.581	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	843	TYR	0	-0.001	0.001	43.037	0.001	0.001	0.000	0.000	0.000	0.000
311	A	844	ALA	0	0.040	0.018	38.737	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	845	THR	0	-0.014	-0.007	38.923	0.002	0.002	0.000	0.000	0.000	0.000
313	A	846	TYR	0	0.035	0.015	33.388	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	847	GLU	-1	-0.861	-0.921	33.032	-0.107	-0.107	0.000	0.000	0.000	0.000
315	A	848	ALA	0	0.032	0.018	29.582	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	849	ASN	0	0.004	0.009	26.142	-0.013	-0.013	0.000	0.000	0.000	0.000
317	A	850	ILE	0	-0.004	0.008	26.233	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	851	VAL	0	0.034	0.017	21.583	-0.013	-0.013	0.000	0.000	0.000	0.000
319	A	852	LYS	1	0.834	0.899	24.806	0.168	0.168	0.000	0.000	0.000	0.000
320	A	853	VAL	0	-0.027	-0.024	19.538	-0.028	-0.028	0.000	0.000	0.000	0.000
321	A	854	ASP	-1	-0.775	-0.862	22.980	-0.180	-0.180	0.000	0.000	0.000	0.000
322	A	855	ARG	1	0.810	0.860	17.756	0.109	0.109	0.000	0.000	0.000	0.000
323	A	856	GLU	-1	-0.927	-0.943	19.791	-0.147	-0.147	0.000	0.000	0.000	0.000
324	A	857	LYS	1	0.857	0.898	21.180	0.223	0.223	0.000	0.000	0.000	0.000
325	A	858	LYS	1	0.862	0.933	15.464	0.457	0.457	0.000	0.000	0.000	0.000
326	A	859	LYS	1	0.858	0.921	13.831	0.194	0.194	0.000	0.000	0.000	0.000
327	A	860	ILE	0	0.015	0.009	17.276	-0.029	-0.029	0.000	0.000	0.000	0.000
328	A	861	LEU	0	0.026	0.005	18.489	-0.021	-0.021	0.000	0.000	0.000	0.000
329	A	862	PHE	0	-0.031	-0.008	9.423	-0.053	-0.053	0.000	0.000	0.000	0.000
330	A	863	GLU	-1	-0.839	-0.935	14.200	-0.409	-0.409	0.000	0.000	0.000	0.000
331	A	864	GLU	-1	-0.882	-0.916	16.098	-0.401	-0.401	0.000	0.000	0.000	0.000
332	A	865	LEU	0	0.038	0.008	13.564	-0.009	-0.009	0.000	0.000	0.000	0.000
333	A	866	TYR	0	-0.059	-0.055	8.157	0.032	0.032	0.000	0.000	0.000	0.000
334	A	867	ASN	0	-0.078	-0.074	13.458	0.041	0.041	0.000	0.000	0.000	0.000
335	A	868	GLN	0	0.016	0.030	16.229	0.008	0.008	0.000	0.000	0.000	0.000
336	A	869	ARG	1	0.823	0.890	10.225	0.859	0.859	0.000	0.000	0.000	0.000
337	A	870	LYS	1	0.874	0.933	12.735	0.456	0.456	0.000	0.000	0.000	0.000
338	A	871	GLN	0	-0.056	-0.021	14.081	0.057	0.057	0.000	0.000	0.000	0.000
339	A	872	GLU	-1	-0.776	-0.869	14.777	-0.580	-0.580	0.000	0.000	0.000	0.000
340	A	873	VAL	0	-0.011	-0.005	11.006	0.028	0.028	0.000	0.000	0.000	0.000
341	A	874	ARG	1	0.883	0.949	14.270	0.296	0.296	0.000	0.000	0.000	0.000
342	A	875	ASP	-1	-0.826	-0.910	17.296	-0.212	-0.212	0.000	0.000	0.000	0.000
343	A	876	ALA	0	-0.057	-0.026	15.776	0.019	0.019	0.000	0.000	0.000	0.000
344	A	877	SER	0	-0.067	-0.036	15.613	0.024	0.024	0.000	0.000	0.000	0.000
345	A	878	GLN	0	-0.081	-0.023	18.058	0.032	0.032	0.000	0.000	0.000	0.000

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