FMO DATABASE

FMODB ID: 72JYK

Calculation Name: 5MQH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5MQH

Chain ID: A

ChEMBL ID:

UniProt ID: P37475

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

Apendix: None

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	231
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2733987.966773
FMO2-HF: Nuclear repulsion	2643571.623775
FMO2-HF: Total energy	-90416.342998
FMO2-MP2: Total energy	-90676.050399

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:587:HIS)

Summations of interaction energy for fragment #1(A:587:HIS)

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.
1.862	3.647	-0.012	-0.769	-1.003	0.001

Interaction energy analysis for fragmet #1(A:587:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.012

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	589	HIS	0	0.022	0.013	3.838	0.979	2.694	-0.011	-0.762	-0.941	0.001
4	A	590	SER	0	0.016	0.002	5.973	0.187	0.187	0.000	0.000	0.000	0.000
5	A	591	TYR	0	-0.054	-0.005	8.699	0.194	0.194	0.000	0.000	0.000	0.000
6	A	592	ARG	1	0.891	0.955	10.277	0.803	0.803	0.000	0.000	0.000	0.000
7	A	593	VAL	0	-0.001	0.007	12.845	0.111	0.111	0.000	0.000	0.000	0.000
8	A	594	SER	0	-0.042	-0.014	16.052	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	595	THR	0	0.028	0.003	18.716	0.022	0.022	0.000	0.000	0.000	0.000
10	A	596	GLY	0	0.006	0.009	21.408	0.000	0.000	0.000	0.000	0.000	0.000
11	A	597	ALA	0	-0.014	-0.014	24.757	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	598	ALA	0	0.014	0.030	27.426	0.004	0.004	0.000	0.000	0.000	0.000
13	A	599	HIS	0	0.032	0.007	28.819	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	600	ALA	0	-0.034	-0.010	33.189	0.004	0.004	0.000	0.000	0.000	0.000
15	A	601	ALA	0	0.035	0.019	36.898	0.000	0.000	0.000	0.000	0.000	0.000
16	A	602	LYS	1	0.951	0.962	39.253	0.054	0.054	0.000	0.000	0.000	0.000
17	A	603	GLY	0	-0.063	-0.034	42.856	0.002	0.002	0.000	0.000	0.000	0.000
18	A	604	GLY	0	-0.030	-0.003	42.275	0.002	0.002	0.000	0.000	0.000	0.000
19	A	605	GLY	0	-0.023	-0.001	42.071	0.002	0.002	0.000	0.000	0.000	0.000
20	A	606	LEU	0	-0.025	-0.041	38.818	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	607	VAL	0	-0.054	-0.025	35.868	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	608	SER	0	-0.008	0.004	34.321	0.001	0.001	0.000	0.000	0.000	0.000
23	A	609	GLY	0	-0.072	-0.045	35.687	0.004	0.004	0.000	0.000	0.000	0.000
24	A	610	ASP	-1	-0.767	-0.869	32.833	-0.089	-0.089	0.000	0.000	0.000	0.000
25	A	611	SER	0	-0.100	-0.049	29.299	0.000	0.000	0.000	0.000	0.000	0.000
26	A	612	TYR	0	0.023	-0.012	25.116	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	613	SER	0	-0.065	-0.020	22.622	0.013	0.013	0.000	0.000	0.000	0.000
28	A	614	MET	0	0.018	-0.004	19.694	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	615	MET	0	-0.029	-0.005	17.053	0.017	0.017	0.000	0.000	0.000	0.000
30	A	616	GLU	-1	-0.929	-0.977	10.365	-0.647	-0.647	0.000	0.000	0.000	0.000
31	A	617	LEU	0	-0.027	0.011	12.546	-0.045	-0.045	0.000	0.000	0.000	0.000
32	A	618	GLY	0	-0.010	-0.010	11.296	-0.057	-0.057	0.000	0.000	0.000	0.000
33	A	619	ALA	0	-0.015	-0.018	6.012	-0.028	-0.028	0.000	0.000	0.000	0.000
34	A	620	ARG	1	0.955	0.958	6.593	0.544	0.544	0.000	0.000	0.000	0.000
35	A	621	LYS	1	0.879	0.973	8.233	0.450	0.450	0.000	0.000	0.000	0.000
36	A	622	TYR	0	0.066	0.049	11.791	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	623	ALA	0	-0.003	0.010	14.354	0.015	0.015	0.000	0.000	0.000	0.000
38	A	624	ILE	0	-0.002	-0.011	17.891	0.005	0.005	0.000	0.000	0.000	0.000
39	A	625	ALA	0	0.001	-0.004	21.268	0.008	0.008	0.000	0.000	0.000	0.000
40	A	626	ILE	0	0.014	0.006	24.558	0.000	0.000	0.000	0.000	0.000	0.000
41	A	627	SER	0	0.019	-0.019	28.169	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	628	ASP	-1	-0.835	-0.892	30.961	-0.070	-0.070	0.000	0.000	0.000	0.000
43	A	629	GLY	0	0.033	0.004	34.671	0.002	0.002	0.000	0.000	0.000	0.000
44	A	630	MET	0	-0.050	0.093	30.802	0.002	0.002	0.000	0.000	0.000	0.000
45	A	631	GLY	0	0.031	0.016	34.076	0.007	0.007	0.000	0.000	0.000	0.000
46	A	632	ASN	0	-0.029	-0.013	36.171	0.001	0.001	0.000	0.000	0.000	0.000
47	A	633	GLY	0	0.056	0.007	36.954	0.004	0.004	0.000	0.000	0.000	0.000
48	A	634	ALA	0	-0.025	-0.010	34.147	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	635	ARG	1	0.999	1.007	33.053	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	636	ALA	0	0.020	-0.005	33.486	0.002	0.002	0.000	0.000	0.000	0.000
51	A	637	HIS	0	0.126	0.054	30.016	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	638	PHE	0	-0.085	-0.027	27.117	0.000	0.000	0.000	0.000	0.000	0.000
53	A	639	GLU	-1	-0.958	-0.984	28.924	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	640	SER	0	0.037	-0.077	29.425	0.000	0.000	0.000	0.000	0.000	0.000
55	A	641	ASN	0	0.007	0.001	24.422	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	642	GLU	-1	-0.990	-0.978	24.835	0.015	0.015	0.000	0.000	0.000	0.000
57	A	643	THR	0	-0.019	-0.018	25.896	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	644	ILE	0	0.077	0.032	23.024	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	645	LYS	1	0.970	0.994	20.288	-0.051	-0.051	0.000	0.000	0.000	0.000
60	A	646	LEU	0	-0.087	-0.038	22.056	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	647	LEU	0	0.019	-0.003	23.860	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	648	GLU	-1	-0.877	-0.948	19.225	-0.144	-0.144	0.000	0.000	0.000	0.000
63	A	649	LYS	1	0.886	0.941	17.198	0.020	0.020	0.000	0.000	0.000	0.000
64	A	650	ILE	0	-0.020	0.000	20.561	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	651	LEU	0	0.042	0.050	20.786	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	652	GLU	-1	-0.923	-0.971	16.221	-0.337	-0.337	0.000	0.000	0.000	0.000
67	A	653	SER	0	-0.136	-0.093	17.549	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	654	GLY	0	-0.036	-0.018	19.946	0.006	0.006	0.000	0.000	0.000	0.000
69	A	655	ILE	0	-0.075	-0.019	20.416	0.013	0.013	0.000	0.000	0.000	0.000
70	A	656	ASP	-1	-0.828	-0.936	24.097	-0.103	-0.103	0.000	0.000	0.000	0.000
71	A	657	GLU	-1	-0.841	-0.939	25.358	-0.144	-0.144	0.000	0.000	0.000	0.000
72	A	658	LYS	1	0.936	0.971	27.600	0.084	0.084	0.000	0.000	0.000	0.000
73	A	659	ILE	0	-0.036	-0.020	28.766	0.007	0.007	0.000	0.000	0.000	0.000
74	A	660	ALA	0	0.046	0.030	26.023	0.008	0.008	0.000	0.000	0.000	0.000
75	A	661	ILE	0	0.065	0.044	27.954	0.006	0.006	0.000	0.000	0.000	0.000
76	A	662	LYS	1	0.968	0.983	30.807	0.052	0.052	0.000	0.000	0.000	0.000
77	A	663	THR	0	-0.098	-0.055	28.408	0.010	0.010	0.000	0.000	0.000	0.000
78	A	664	ILE	0	0.024	0.009	26.396	0.007	0.007	0.000	0.000	0.000	0.000
79	A	665	ASN	0	0.026	0.009	30.466	0.005	0.005	0.000	0.000	0.000	0.000
80	A	666	SER	0	-0.047	-0.023	33.465	0.006	0.006	0.000	0.000	0.000	0.000
81	A	667	ILE	0	-0.102	-0.052	28.174	0.006	0.006	0.000	0.000	0.000	0.000
82	A	668	LEU	0	0.003	0.004	31.446	0.004	0.004	0.000	0.000	0.000	0.000
83	A	669	SER	0	0.065	0.024	33.996	0.002	0.002	0.000	0.000	0.000	0.000
84	A	670	LEU	0	-0.083	-0.028	34.174	0.005	0.005	0.000	0.000	0.000	0.000
85	A	671	ARG	1	0.875	0.933	30.431	0.009	0.009	0.000	0.000	0.000	0.000
86	A	672	THR	0	0.022	0.022	35.232	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	673	THR	0	-0.091	-0.051	37.638	0.004	0.004	0.000	0.000	0.000	0.000
88	A	674	ASP	-1	-0.829	-0.923	40.968	-0.028	-0.028	0.000	0.000	0.000	0.000
89	A	675	GLU	-1	-1.001	-0.986	43.538	-0.024	-0.024	0.000	0.000	0.000	0.000
90	A	676	ILE	0	-0.065	-0.022	38.081	0.000	0.000	0.000	0.000	0.000	0.000
91	A	677	TYR	0	-0.013	-0.007	39.760	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	678	SER	0	-0.047	-0.014	34.697	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	679	THR	0	-0.007	0.004	32.993	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	680	LEU	0	-0.022	-0.039	26.864	0.002	0.002	0.000	0.000	0.000	0.000
95	A	681	ASP	-1	-0.893	-0.924	27.989	-0.135	-0.135	0.000	0.000	0.000	0.000
96	A	682	LEU	0	-0.043	-0.034	21.399	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	683	SER	0	0.008	-0.033	21.500	0.006	0.006	0.000	0.000	0.000	0.000
98	A	684	ILE	0	-0.024	-0.007	15.852	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	685	ILE	0	0.009	-0.005	13.850	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	686	ASP	-1	-0.872	-0.932	10.283	-0.913	-0.913	0.000	0.000	0.000	0.000
101	A	687	LEU	0	0.001	-0.022	8.806	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	688	GLN	0	-0.081	-0.057	4.351	0.265	0.335	-0.001	-0.007	-0.062	0.000
103	A	689	ASP	-1	-0.829	-0.924	8.492	-0.449	-0.449	0.000	0.000	0.000	0.000
104	A	690	ALA	0	0.000	0.021	12.075	0.074	0.074	0.000	0.000	0.000	0.000
105	A	691	SER	0	-0.059	-0.028	14.196	0.085	0.085	0.000	0.000	0.000	0.000
106	A	692	CYS	0	-0.002	-0.013	15.797	-0.053	-0.053	0.000	0.000	0.000	0.000
107	A	693	LYS	1	0.955	0.996	18.192	0.293	0.293	0.000	0.000	0.000	0.000
108	A	694	PHE	0	0.016	-0.015	20.613	-0.020	-0.020	0.000	0.000	0.000	0.000
109	A	695	LEU	0	-0.028	-0.020	23.724	0.010	0.010	0.000	0.000	0.000	0.000
110	A	696	LYS	1	0.922	0.972	26.402	0.111	0.111	0.000	0.000	0.000	0.000
111	A	697	VAL	0	0.040	0.032	29.842	0.006	0.006	0.000	0.000	0.000	0.000
112	A	698	GLY	0	0.118	0.059	32.847	0.001	0.001	0.000	0.000	0.000	0.000
113	A	699	SER	0	-0.023	-0.024	35.592	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	700	THR	0	-0.015	-0.001	33.366	0.002	0.002	0.000	0.000	0.000	0.000
115	A	701	PRO	0	-0.060	-0.006	32.639	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	702	SER	0	0.081	0.040	27.336	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	703	PHE	0	-0.020	-0.035	28.528	0.008	0.008	0.000	0.000	0.000	0.000
118	A	704	ILE	0	0.045	0.033	23.952	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	705	LYS	1	0.871	0.945	26.352	0.218	0.218	0.000	0.000	0.000	0.000
120	A	706	ARG	1	0.812	0.892	22.517	0.255	0.255	0.000	0.000	0.000	0.000
121	A	707	GLY	0	-0.021	-0.011	26.957	0.016	0.016	0.000	0.000	0.000	0.000
122	A	708	ASP	-1	-0.860	-0.938	29.271	-0.169	-0.169	0.000	0.000	0.000	0.000
123	A	709	GLN	0	-0.124	-0.061	30.508	0.014	0.014	0.000	0.000	0.000	0.000
124	A	710	VAL	0	0.001	-0.014	30.518	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	711	MET	0	-0.054	-0.019	27.359	0.016	0.016	0.000	0.000	0.000	0.000
126	A	712	LYS	1	0.890	0.948	29.973	0.104	0.104	0.000	0.000	0.000	0.000
127	A	713	VAL	0	-0.028	-0.008	26.389	0.003	0.003	0.000	0.000	0.000	0.000
128	A	714	GLN	0	-0.042	-0.030	29.409	0.009	0.009	0.000	0.000	0.000	0.000
129	A	715	ALA	0	0.028	0.033	30.375	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	716	SER	0	-0.049	-0.030	31.913	0.004	0.004	0.000	0.000	0.000	0.000
131	A	717	ASN	0	0.015	0.016	34.796	0.002	0.002	0.000	0.000	0.000	0.000
132	A	718	LEU	0	0.010	-0.004	34.303	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	719	PRO	0	-0.029	-0.016	36.744	0.002	0.002	0.000	0.000	0.000	0.000
134	A	720	ILE	0	0.080	0.036	40.126	0.001	0.001	0.000	0.000	0.000	0.000
135	A	721	GLY	0	-0.021	-0.012	43.339	0.001	0.001	0.000	0.000	0.000	0.000
136	A	722	ILE	0	-0.080	-0.034	37.380	0.003	0.003	0.000	0.000	0.000	0.000
137	A	723	ILE	0	0.001	0.000	40.281	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	724	ASN	0	-0.034	-0.018	34.776	0.000	0.000	0.000	0.000	0.000	0.000
139	A	725	GLU	-1	-0.927	-0.962	38.108	-0.040	-0.040	0.000	0.000	0.000	0.000
140	A	726	PHE	0	0.047	0.031	35.295	0.000	0.000	0.000	0.000	0.000	0.000
141	A	727	ASP	-1	-0.960	-0.981	35.934	-0.071	-0.071	0.000	0.000	0.000	0.000
142	A	728	VAL	0	-0.015	-0.009	30.375	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	729	GLU	-1	-0.924	-0.973	30.710	-0.113	-0.113	0.000	0.000	0.000	0.000
144	A	730	VAL	0	0.007	-0.011	25.102	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	731	VAL	0	0.006	0.024	25.764	0.006	0.006	0.000	0.000	0.000	0.000
146	A	732	SER	0	0.000	-0.008	21.499	-0.021	-0.021	0.000	0.000	0.000	0.000
147	A	733	GLU	-1	-0.943	-0.963	21.639	-0.188	-0.188	0.000	0.000	0.000	0.000
148	A	734	GLN	0	-0.108	-0.045	16.170	0.001	0.001	0.000	0.000	0.000	0.000
149	A	735	LEU	0	-0.019	-0.013	17.712	0.026	0.026	0.000	0.000	0.000	0.000
150	A	736	LYS	1	0.926	0.949	18.236	0.267	0.267	0.000	0.000	0.000	0.000
151	A	737	ALA	0	0.034	0.015	17.067	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	738	GLY	0	-0.056	-0.027	18.688	0.043	0.043	0.000	0.000	0.000	0.000
153	A	739	ASP	-1	-0.779	-0.867	20.945	-0.294	-0.294	0.000	0.000	0.000	0.000
154	A	740	LEU	0	-0.007	-0.012	21.865	-0.026	-0.026	0.000	0.000	0.000	0.000
155	A	741	LEU	0	0.023	0.021	21.135	0.018	0.018	0.000	0.000	0.000	0.000
156	A	742	ILE	0	-0.021	-0.020	24.343	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	743	MET	0	-0.003	0.030	24.602	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	744	MET	0	0.004	-0.023	28.417	0.000	0.000	0.000	0.000	0.000	0.000
159	A	745	SER	0	0.060	0.045	31.600	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	746	ASP	-1	-0.812	-0.924	33.759	-0.088	-0.088	0.000	0.000	0.000	0.000
161	A	747	GLY	0	0.088	0.053	37.113	0.001	0.001	0.000	0.000	0.000	0.000
162	A	748	ILE	0	-0.084	-0.060	34.499	0.002	0.002	0.000	0.000	0.000	0.000
163	A	749	PHE	0	-0.059	-0.038	36.246	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	750	GLU	-1	-0.920	-0.967	37.925	-0.075	-0.075	0.000	0.000	0.000	0.000
165	A	751	GLY	0	0.016	0.027	40.646	0.005	0.005	0.000	0.000	0.000	0.000
166	A	752	PRO	0	-0.071	-0.024	40.943	0.004	0.004	0.000	0.000	0.000	0.000
167	A	753	LYS	1	0.961	0.976	43.972	0.063	0.063	0.000	0.000	0.000	0.000
168	A	754	HIS	0	-0.067	-0.040	47.779	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	755	VAL	0	-0.004	0.002	44.014	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	756	GLU	-1	-0.917	-0.943	46.668	-0.068	-0.068	0.000	0.000	0.000	0.000
171	A	757	ASN	0	-0.008	-0.017	42.471	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	758	HIS	0	0.101	0.047	40.504	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	759	ASP	-1	-0.833	-0.904	37.406	-0.120	-0.120	0.000	0.000	0.000	0.000
174	A	760	LEU	0	-0.027	-0.030	37.990	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	761	TRP	0	0.014	0.004	38.918	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	762	MET	0	0.070	0.040	35.552	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	763	LYS	1	0.937	0.976	34.847	0.123	0.123	0.000	0.000	0.000	0.000
178	A	764	ARG	1	0.880	0.943	36.351	0.092	0.092	0.000	0.000	0.000	0.000
179	A	765	LYS	1	0.948	0.983	37.605	0.101	0.101	0.000	0.000	0.000	0.000
180	A	766	MET	0	0.032	0.031	32.283	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	767	LYS	1	0.903	0.939	33.889	0.131	0.131	0.000	0.000	0.000	0.000
182	A	768	GLY	0	-0.038	-0.008	35.506	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	769	LEU	0	-0.008	0.013	31.717	0.003	0.003	0.000	0.000	0.000	0.000
184	A	770	LYS	1	0.903	0.943	33.755	0.139	0.139	0.000	0.000	0.000	0.000
185	A	771	THR	0	-0.015	0.003	29.964	-0.016	-0.016	0.000	0.000	0.000	0.000
186	A	772	ASN	0	0.050	0.010	25.322	0.022	0.022	0.000	0.000	0.000	0.000
187	A	773	ASP	-1	-0.863	-0.939	25.374	-0.314	-0.314	0.000	0.000	0.000	0.000
188	A	774	PRO	0	-0.013	-0.017	22.396	0.022	0.022	0.000	0.000	0.000	0.000
189	A	775	GLN	0	0.030	0.005	25.677	0.001	0.001	0.000	0.000	0.000	0.000
190	A	776	GLU	-1	-0.888	-0.924	27.312	-0.186	-0.186	0.000	0.000	0.000	0.000
191	A	777	ILE	0	-0.055	-0.032	27.648	0.018	0.018	0.000	0.000	0.000	0.000
192	A	778	ALA	0	-0.004	0.000	28.735	0.013	0.013	0.000	0.000	0.000	0.000
193	A	779	ASP	-1	-0.838	-0.927	30.741	-0.146	-0.146	0.000	0.000	0.000	0.000
194	A	780	LEU	0	-0.061	-0.031	33.291	0.012	0.012	0.000	0.000	0.000	0.000
195	A	781	LEU	0	-0.037	-0.023	32.134	0.011	0.011	0.000	0.000	0.000	0.000
196	A	782	MET	0	0.045	0.028	34.649	0.011	0.011	0.000	0.000	0.000	0.000
197	A	783	GLU	-1	-0.850	-0.915	36.875	-0.092	-0.092	0.000	0.000	0.000	0.000
198	A	784	GLU	-1	-0.890	-0.936	38.670	-0.106	-0.106	0.000	0.000	0.000	0.000
199	A	785	VAL	0	0.019	0.006	38.749	0.006	0.006	0.000	0.000	0.000	0.000
200	A	786	ILE	0	0.030	0.048	39.342	0.007	0.007	0.000	0.000	0.000	0.000
201	A	787	ARG	1	0.792	0.882	42.199	0.103	0.103	0.000	0.000	0.000	0.000
202	A	788	THR	0	-0.117	-0.087	44.064	0.005	0.005	0.000	0.000	0.000	0.000
203	A	789	ARG	1	0.831	0.911	43.885	0.074	0.074	0.000	0.000	0.000	0.000
204	A	790	SER	0	-0.069	-0.044	47.829	0.004	0.004	0.000	0.000	0.000	0.000
205	A	791	GLY	0	-0.011	-0.002	45.591	0.003	0.003	0.000	0.000	0.000	0.000
206	A	792	GLN	0	-0.049	-0.019	45.684	0.000	0.000	0.000	0.000	0.000	0.000
207	A	793	ILE	0	0.011	-0.001	40.907	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	794	GLU	-1	-0.907	-0.947	44.541	-0.050	-0.050	0.000	0.000	0.000	0.000
209	A	795	ASP	-1	-0.881	-0.940	40.792	-0.060	-0.060	0.000	0.000	0.000	0.000
210	A	796	ASP	-1	-0.794	-0.879	37.041	-0.066	-0.066	0.000	0.000	0.000	0.000
211	A	797	MET	0	-0.055	-0.017	36.824	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	798	THR	0	0.031	-0.005	30.471	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	799	VAL	0	-0.020	-0.006	30.087	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	800	VAL	0	0.004	0.004	24.634	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	801	VAL	0	-0.022	-0.002	25.262	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	802	VAL	0	0.022	0.001	19.184	-0.019	-0.019	0.000	0.000	0.000	0.000
217	A	803	ARG	1	0.784	0.876	19.879	0.459	0.459	0.000	0.000	0.000	0.000
218	A	804	ILE	0	0.015	0.030	14.819	-0.062	-0.062	0.000	0.000	0.000	0.000
219	A	805	ASP	-1	-0.833	-0.902	16.117	-0.510	-0.510	0.000	0.000	0.000	0.000
220	A	806	HIS	0	0.085	0.019	13.648	-0.133	-0.133	0.000	0.000	0.000	0.000
221	A	807	ASN	0	-0.062	-0.031	7.716	0.429	0.429	0.000	0.000	0.000	0.000
222	A	808	THR	0	-0.026	-0.026	10.571	-0.203	-0.203	0.000	0.000	0.000	0.000
223	A	809	PRO	0	0.026	0.009	10.056	-0.021	-0.021	0.000	0.000	0.000	0.000
224	A	810	LYS	1	0.972	0.968	10.978	1.113	1.113	0.000	0.000	0.000	0.000
225	A	811	TRP	0	0.009	0.005	10.524	0.138	0.138	0.000	0.000	0.000	0.000
226	A	812	ALA	0	-0.027	0.004	14.934	0.074	0.074	0.000	0.000	0.000	0.000
227	A	813	SER	0	0.030	0.023	16.510	0.021	0.021	0.000	0.000	0.000	0.000
228	A	814	ILE	0	-0.019	-0.019	19.834	-0.022	-0.022	0.000	0.000	0.000	0.000
229	A	815	PRO	0	-0.016	0.005	21.121	0.022	0.022	0.000	0.000	0.000	0.000
230	A	816	VAL	0	0.025	-0.003	24.011	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	817	PRO	0	-0.007	0.007	27.821	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:587:HIS)