FMO DATABASE

FMODB ID: 2JK4R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2735261.22313
FMO2-HF: Nuclear repulsion	2644843.160994
FMO2-HF: Total energy	-90418.062136
FMO2-MP2: Total energy	-90677.731605

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.
0.645	2.432	-0.015	-0.781	-0.991	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 : -0.001 / q_NPA : -0.017

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	0.000	-0.008	3.860	0.895	2.595	-0.014	-0.757	-0.929	0.001
4	A	590	SER	0	0.033	0.006	5.960	0.401	0.401	0.000	0.000	0.000	0.000
5	A	591	TYR	0	-0.059	-0.012	8.683	0.275	0.275	0.000	0.000	0.000	0.000
6	A	592	ARG	1	0.853	0.927	10.265	0.984	0.984	0.000	0.000	0.000	0.000
7	A	593	VAL	0	0.011	0.011	12.577	0.166	0.166	0.000	0.000	0.000	0.000
8	A	594	SER	0	-0.053	-0.011	15.669	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	595	THR	0	0.037	0.006	18.395	0.022	0.022	0.000	0.000	0.000	0.000
10	A	596	GLY	0	-0.006	-0.005	21.038	0.002	0.002	0.000	0.000	0.000	0.000
11	A	597	ALA	0	-0.021	-0.021	24.536	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	598	ALA	0	0.018	0.035	27.261	0.007	0.007	0.000	0.000	0.000	0.000
13	A	599	HIS	0	0.047	0.018	29.006	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	600	ALA	0	-0.036	-0.009	33.134	0.006	0.006	0.000	0.000	0.000	0.000
15	A	601	ALA	0	0.026	0.013	36.831	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	602	LYS	1	0.894	0.923	39.121	0.111	0.111	0.000	0.000	0.000	0.000
17	A	603	GLY	0	-0.062	-0.036	42.710	0.003	0.003	0.000	0.000	0.000	0.000
18	A	604	GLY	0	-0.027	-0.001	42.211	0.004	0.004	0.000	0.000	0.000	0.000
19	A	605	GLY	0	-0.021	0.001	41.929	0.003	0.003	0.000	0.000	0.000	0.000
20	A	606	LEU	0	-0.025	-0.038	38.684	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	607	VAL	0	-0.056	-0.031	35.469	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	608	SER	0	0.011	0.016	33.981	0.005	0.005	0.000	0.000	0.000	0.000
23	A	609	GLY	0	-0.053	-0.037	35.423	0.001	0.001	0.000	0.000	0.000	0.000
24	A	610	ASP	-1	-0.756	-0.831	32.824	-0.183	-0.183	0.000	0.000	0.000	0.000
25	A	611	SER	0	-0.106	-0.046	29.575	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	612	TYR	0	0.000	-0.034	25.253	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	613	SER	0	-0.007	0.000	22.505	0.017	0.017	0.000	0.000	0.000	0.000
28	A	614	MET	0	-0.031	-0.020	19.725	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	615	MET	0	-0.031	-0.007	16.896	0.006	0.006	0.000	0.000	0.000	0.000
30	A	616	GLU	-1	-0.916	-0.967	10.379	-1.540	-1.540	0.000	0.000	0.000	0.000
31	A	617	LEU	0	-0.036	0.007	12.562	-0.054	-0.054	0.000	0.000	0.000	0.000
32	A	618	GLY	0	-0.005	-0.009	11.305	-0.046	-0.046	0.000	0.000	0.000	0.000
33	A	619	ALA	0	-0.009	-0.015	6.002	-0.118	-0.118	0.000	0.000	0.000	0.000
34	A	620	ARG	1	0.871	0.908	6.567	0.550	0.550	0.000	0.000	0.000	0.000
35	A	621	LYS	1	0.827	0.935	8.239	0.753	0.753	0.000	0.000	0.000	0.000
36	A	622	TYR	0	0.056	0.037	11.806	-0.060	-0.060	0.000	0.000	0.000	0.000
37	A	623	ALA	0	-0.004	0.011	14.370	0.059	0.059	0.000	0.000	0.000	0.000
38	A	624	ILE	0	-0.009	-0.010	17.906	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	625	ALA	0	0.012	-0.002	21.285	0.019	0.019	0.000	0.000	0.000	0.000
40	A	626	ILE	0	0.018	0.008	24.574	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	627	SER	0	0.017	-0.014	28.186	0.001	0.001	0.000	0.000	0.000	0.000
42	A	628	ASP	-1	-0.800	-0.882	30.977	-0.140	-0.140	0.000	0.000	0.000	0.000
43	A	629	GLY	0	0.010	0.003	34.687	0.004	0.004	0.000	0.000	0.000	0.000
44	A	630	MET	0	-0.079	0.023	30.755	0.000	0.000	0.000	0.000	0.000	0.000
45	A	631	GLY	0	0.045	0.023	34.021	0.011	0.011	0.000	0.000	0.000	0.000
46	A	632	ASN	0	-0.024	-0.014	36.004	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	633	GLY	0	0.041	-0.001	36.458	0.008	0.008	0.000	0.000	0.000	0.000
48	A	634	ALA	0	-0.027	-0.010	33.695	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	635	ARG	1	0.939	0.959	32.705	0.038	0.038	0.000	0.000	0.000	0.000
50	A	636	ALA	0	0.053	0.036	33.464	0.000	0.000	0.000	0.000	0.000	0.000
51	A	637	HIS	0	0.126	0.060	29.760	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	638	PHE	0	-0.081	-0.028	27.509	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	639	GLU	-1	-0.925	-0.976	28.935	-0.070	-0.070	0.000	0.000	0.000	0.000
54	A	640	SER	0	0.053	-0.016	29.585	0.000	0.000	0.000	0.000	0.000	0.000
55	A	641	ASN	0	0.025	0.005	24.891	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	642	GLU	-1	-0.894	-0.912	24.845	-0.095	-0.095	0.000	0.000	0.000	0.000
57	A	643	THR	0	0.015	-0.012	25.902	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	644	ILE	0	0.064	0.033	22.942	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	645	LYS	1	0.865	0.927	21.050	0.082	0.082	0.000	0.000	0.000	0.000
60	A	646	LEU	0	-0.102	-0.046	22.061	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	647	LEU	0	0.027	0.003	23.862	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	648	GLU	-1	-0.876	-0.947	19.210	-0.357	-0.357	0.000	0.000	0.000	0.000
63	A	649	LYS	1	0.879	0.940	16.818	0.161	0.161	0.000	0.000	0.000	0.000
64	A	650	ILE	0	-0.015	-0.003	20.562	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	651	LEU	0	0.075	0.054	20.708	0.000	0.000	0.000	0.000	0.000	0.000
66	A	652	GLU	-1	-0.864	-0.931	16.122	-0.513	-0.513	0.000	0.000	0.000	0.000
67	A	653	SER	0	-0.104	-0.056	17.560	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	654	GLY	0	-0.019	-0.007	19.957	0.014	0.014	0.000	0.000	0.000	0.000
69	A	655	ILE	0	-0.071	-0.019	20.426	0.022	0.022	0.000	0.000	0.000	0.000
70	A	656	ASP	-1	-0.802	-0.925	24.108	-0.152	-0.152	0.000	0.000	0.000	0.000
71	A	657	GLU	-1	-0.847	-0.928	25.042	-0.222	-0.222	0.000	0.000	0.000	0.000
72	A	658	LYS	1	0.949	0.972	27.607	0.135	0.135	0.000	0.000	0.000	0.000
73	A	659	ILE	0	-0.024	-0.015	28.734	0.007	0.007	0.000	0.000	0.000	0.000
74	A	660	ALA	0	0.047	0.042	26.029	0.008	0.008	0.000	0.000	0.000	0.000
75	A	661	ILE	0	0.073	0.044	27.964	0.004	0.004	0.000	0.000	0.000	0.000
76	A	662	LYS	1	0.955	0.997	30.815	0.096	0.096	0.000	0.000	0.000	0.000
77	A	663	THR	0	-0.113	-0.075	28.584	0.013	0.013	0.000	0.000	0.000	0.000
78	A	664	ILE	0	0.022	0.013	26.276	0.007	0.007	0.000	0.000	0.000	0.000
79	A	665	ASN	0	0.001	-0.016	30.476	0.007	0.007	0.000	0.000	0.000	0.000
80	A	666	SER	0	-0.028	-0.020	33.511	0.008	0.008	0.000	0.000	0.000	0.000
81	A	667	ILE	0	-0.095	-0.051	28.276	0.007	0.007	0.000	0.000	0.000	0.000
82	A	668	LEU	0	-0.007	0.012	31.218	0.002	0.002	0.000	0.000	0.000	0.000
83	A	669	SER	0	0.033	-0.002	34.002	0.002	0.002	0.000	0.000	0.000	0.000
84	A	670	LEU	0	-0.070	-0.025	34.147	0.008	0.008	0.000	0.000	0.000	0.000
85	A	671	ARG	1	0.848	0.918	30.056	0.081	0.081	0.000	0.000	0.000	0.000
86	A	672	THR	0	-0.010	-0.011	35.247	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	673	THR	0	-0.078	-0.034	37.645	0.006	0.006	0.000	0.000	0.000	0.000
88	A	674	ASP	-1	-0.828	-0.916	40.977	-0.068	-0.068	0.000	0.000	0.000	0.000
89	A	675	GLU	-1	-0.926	-0.952	43.547	-0.067	-0.067	0.000	0.000	0.000	0.000
90	A	676	ILE	0	-0.095	-0.037	38.170	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	677	TYR	0	-0.058	-0.044	39.750	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	678	SER	0	-0.041	-0.009	34.784	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	679	THR	0	-0.007	0.004	32.902	0.002	0.002	0.000	0.000	0.000	0.000
94	A	680	LEU	0	-0.063	-0.049	26.749	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	681	ASP	-1	-0.839	-0.898	27.855	-0.235	-0.235	0.000	0.000	0.000	0.000
96	A	682	LEU	0	-0.040	-0.031	21.485	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	683	SER	0	0.024	-0.009	21.458	0.017	0.017	0.000	0.000	0.000	0.000
98	A	684	ILE	0	-0.027	-0.017	15.812	-0.035	-0.035	0.000	0.000	0.000	0.000
99	A	685	ILE	0	0.001	-0.008	14.153	0.019	0.019	0.000	0.000	0.000	0.000
100	A	686	ASP	-1	-0.774	-0.872	10.065	-1.276	-1.276	0.000	0.000	0.000	0.000
101	A	687	LEU	0	0.009	-0.012	8.729	0.006	0.006	0.000	0.000	0.000	0.000
102	A	688	GLN	0	-0.052	-0.030	3.763	0.349	0.436	-0.001	-0.024	-0.062	0.000
103	A	689	ASP	-1	-0.815	-0.895	8.486	-0.621	-0.621	0.000	0.000	0.000	0.000
104	A	690	ALA	0	-0.003	0.022	12.070	0.104	0.104	0.000	0.000	0.000	0.000
105	A	691	SER	0	-0.045	-0.030	14.202	0.096	0.096	0.000	0.000	0.000	0.000
106	A	692	CYS	0	-0.027	-0.021	15.796	-0.084	-0.084	0.000	0.000	0.000	0.000
107	A	693	LYS	1	0.832	0.918	17.638	0.444	0.444	0.000	0.000	0.000	0.000
108	A	694	PHE	0	0.036	-0.001	20.615	-0.037	-0.037	0.000	0.000	0.000	0.000
109	A	695	LEU	0	-0.023	-0.016	23.726	0.019	0.019	0.000	0.000	0.000	0.000
110	A	696	LYS	1	0.823	0.898	26.406	0.175	0.175	0.000	0.000	0.000	0.000
111	A	697	VAL	0	0.026	0.023	29.845	0.011	0.011	0.000	0.000	0.000	0.000
112	A	698	GLY	0	0.133	0.068	32.851	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	699	SER	0	-0.014	-0.017	35.594	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	700	THR	0	-0.004	0.001	33.581	0.006	0.006	0.000	0.000	0.000	0.000
115	A	701	PRO	0	-0.058	-0.009	32.631	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	702	SER	0	0.058	0.022	27.345	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	703	PHE	0	-0.034	-0.042	28.515	0.017	0.017	0.000	0.000	0.000	0.000
118	A	704	ILE	0	0.043	0.035	24.034	-0.025	-0.025	0.000	0.000	0.000	0.000
119	A	705	LYS	1	0.861	0.928	26.351	0.299	0.299	0.000	0.000	0.000	0.000
120	A	706	ARG	1	0.806	0.882	22.462	0.340	0.340	0.000	0.000	0.000	0.000
121	A	707	GLY	0	0.000	0.002	26.946	0.023	0.023	0.000	0.000	0.000	0.000
122	A	708	ASP	-1	-0.836	-0.920	29.259	-0.225	-0.225	0.000	0.000	0.000	0.000
123	A	709	GLN	0	-0.114	-0.051	30.391	0.011	0.011	0.000	0.000	0.000	0.000
124	A	710	VAL	0	0.016	-0.007	30.508	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	711	MET	0	-0.043	-0.007	27.504	0.023	0.023	0.000	0.000	0.000	0.000
126	A	712	LYS	1	0.887	0.946	29.968	0.157	0.157	0.000	0.000	0.000	0.000
127	A	713	VAL	0	-0.037	-0.012	26.229	0.007	0.007	0.000	0.000	0.000	0.000
128	A	714	GLN	0	-0.009	-0.018	29.407	0.007	0.007	0.000	0.000	0.000	0.000
129	A	715	ALA	0	0.016	0.025	30.328	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	716	SER	0	-0.056	-0.036	31.915	0.005	0.005	0.000	0.000	0.000	0.000
131	A	717	ASN	0	0.010	0.012	34.799	0.002	0.002	0.000	0.000	0.000	0.000
132	A	718	LEU	0	0.008	-0.003	34.359	0.001	0.001	0.000	0.000	0.000	0.000
133	A	719	PRO	0	-0.020	-0.015	36.749	0.004	0.004	0.000	0.000	0.000	0.000
134	A	720	ILE	0	0.073	0.034	40.131	0.001	0.001	0.000	0.000	0.000	0.000
135	A	721	GLY	0	-0.024	-0.010	43.345	0.003	0.003	0.000	0.000	0.000	0.000
136	A	722	ILE	0	-0.082	-0.036	37.434	0.004	0.004	0.000	0.000	0.000	0.000
137	A	723	ILE	0	0.005	0.005	40.118	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	724	ASN	0	-0.016	-0.018	34.770	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	725	GLU	-1	-0.880	-0.909	38.115	-0.083	-0.083	0.000	0.000	0.000	0.000
140	A	726	PHE	0	0.030	0.014	35.333	0.001	0.001	0.000	0.000	0.000	0.000
141	A	727	ASP	-1	-0.958	-0.978	35.939	-0.124	-0.124	0.000	0.000	0.000	0.000
142	A	728	VAL	0	-0.026	-0.012	30.312	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	729	GLU	-1	-0.855	-0.912	30.704	-0.179	-0.179	0.000	0.000	0.000	0.000
144	A	730	VAL	0	0.000	-0.014	25.054	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	731	VAL	0	0.001	0.020	25.796	0.013	0.013	0.000	0.000	0.000	0.000
146	A	732	SER	0	-0.010	-0.021	21.544	-0.034	-0.034	0.000	0.000	0.000	0.000
147	A	733	GLU	-1	-0.929	-0.956	21.654	-0.263	-0.263	0.000	0.000	0.000	0.000
148	A	734	GLN	0	-0.114	-0.062	16.093	-0.014	-0.014	0.000	0.000	0.000	0.000
149	A	735	LEU	0	-0.009	-0.008	17.996	0.038	0.038	0.000	0.000	0.000	0.000
150	A	736	LYS	1	0.924	0.949	18.228	0.343	0.343	0.000	0.000	0.000	0.000
151	A	737	ALA	0	0.033	0.014	16.992	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	738	GLY	0	-0.052	-0.027	18.675	0.059	0.059	0.000	0.000	0.000	0.000
153	A	739	ASP	-1	-0.773	-0.854	20.996	-0.393	-0.393	0.000	0.000	0.000	0.000
154	A	740	LEU	0	-0.004	-0.009	21.855	-0.040	-0.040	0.000	0.000	0.000	0.000
155	A	741	LEU	0	0.019	0.023	20.986	0.027	0.027	0.000	0.000	0.000	0.000
156	A	742	ILE	0	-0.020	-0.022	24.337	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	743	MET	0	-0.015	0.017	24.696	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	744	MET	0	-0.007	-0.021	28.414	0.002	0.002	0.000	0.000	0.000	0.000
159	A	745	SER	0	0.057	0.024	31.619	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	746	ASP	-1	-0.788	-0.921	33.777	-0.159	-0.159	0.000	0.000	0.000	0.000
161	A	747	GLY	0	0.051	0.040	37.130	0.005	0.005	0.000	0.000	0.000	0.000
162	A	748	ILE	0	-0.073	-0.050	34.549	0.005	0.005	0.000	0.000	0.000	0.000
163	A	749	PHE	0	-0.037	-0.036	36.154	0.000	0.000	0.000	0.000	0.000	0.000
164	A	750	GLU	-1	-0.937	-0.971	37.922	-0.128	-0.128	0.000	0.000	0.000	0.000
165	A	751	GLY	0	0.010	0.025	40.670	0.008	0.008	0.000	0.000	0.000	0.000
166	A	752	PRO	0	-0.064	-0.029	40.943	0.007	0.007	0.000	0.000	0.000	0.000
167	A	753	LYS	1	0.872	0.930	43.967	0.107	0.107	0.000	0.000	0.000	0.000
168	A	754	HIS	0	-0.056	-0.038	47.774	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	755	VAL	0	-0.001	0.006	43.924	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	756	GLU	-1	-0.915	-0.941	46.664	-0.105	-0.105	0.000	0.000	0.000	0.000
171	A	757	ASN	0	-0.025	-0.021	42.396	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	758	HIS	0	0.112	0.048	40.458	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	759	ASP	-1	-0.816	-0.895	37.518	-0.179	-0.179	0.000	0.000	0.000	0.000
174	A	760	LEU	0	-0.039	-0.034	37.985	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	761	TRP	0	0.027	0.008	39.120	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	762	MET	0	0.061	0.038	35.587	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	763	LYS	1	0.906	0.954	34.926	0.170	0.170	0.000	0.000	0.000	0.000
178	A	764	ARG	1	0.889	0.947	36.343	0.134	0.134	0.000	0.000	0.000	0.000
179	A	765	LYS	1	0.833	0.915	37.620	0.154	0.154	0.000	0.000	0.000	0.000
180	A	766	MET	0	0.010	0.020	31.971	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	767	LYS	1	0.863	0.910	33.879	0.186	0.186	0.000	0.000	0.000	0.000
182	A	768	GLY	0	-0.021	0.004	35.496	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	769	LEU	0	0.004	0.023	31.852	0.008	0.008	0.000	0.000	0.000	0.000
184	A	770	LYS	1	0.850	0.909	33.747	0.193	0.193	0.000	0.000	0.000	0.000
185	A	771	THR	0	-0.037	-0.044	29.847	-0.018	-0.018	0.000	0.000	0.000	0.000
186	A	772	ASN	0	0.039	0.006	24.971	0.021	0.021	0.000	0.000	0.000	0.000
187	A	773	ASP	-1	-0.835	-0.919	24.958	-0.452	-0.452	0.000	0.000	0.000	0.000
188	A	774	PRO	0	0.002	-0.010	22.030	0.029	0.029	0.000	0.000	0.000	0.000
189	A	775	GLN	0	0.015	-0.004	25.321	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	776	GLU	-1	-0.878	-0.900	27.117	-0.256	-0.256	0.000	0.000	0.000	0.000
191	A	777	ILE	0	-0.056	-0.035	27.470	0.026	0.026	0.000	0.000	0.000	0.000
192	A	778	ALA	0	-0.011	-0.001	28.345	0.019	0.019	0.000	0.000	0.000	0.000
193	A	779	ASP	-1	-0.818	-0.914	30.365	-0.234	-0.234	0.000	0.000	0.000	0.000
194	A	780	LEU	0	-0.068	-0.033	33.059	0.020	0.020	0.000	0.000	0.000	0.000
195	A	781	LEU	0	-0.043	-0.024	31.923	0.016	0.016	0.000	0.000	0.000	0.000
196	A	782	MET	0	0.043	0.030	34.124	0.018	0.018	0.000	0.000	0.000	0.000
197	A	783	GLU	-1	-0.777	-0.852	36.554	-0.142	-0.142	0.000	0.000	0.000	0.000
198	A	784	GLU	-1	-0.787	-0.875	38.629	-0.148	-0.148	0.000	0.000	0.000	0.000
199	A	785	VAL	0	-0.005	0.002	38.717	0.010	0.010	0.000	0.000	0.000	0.000
200	A	786	ILE	0	0.017	0.021	39.376	0.011	0.011	0.000	0.000	0.000	0.000
201	A	787	ARG	1	0.721	0.818	41.568	0.157	0.157	0.000	0.000	0.000	0.000
202	A	788	THR	0	-0.096	-0.053	43.962	0.008	0.008	0.000	0.000	0.000	0.000
203	A	789	ARG	1	0.764	0.865	43.488	0.126	0.126	0.000	0.000	0.000	0.000
204	A	790	SER	0	-0.066	-0.042	47.515	0.006	0.006	0.000	0.000	0.000	0.000
205	A	791	GLY	0	-0.013	-0.001	45.524	0.005	0.005	0.000	0.000	0.000	0.000
206	A	792	GLN	0	-0.072	-0.039	45.654	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	793	ILE	0	0.044	0.020	40.819	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	794	GLU	-1	-0.713	-0.820	44.416	-0.097	-0.097	0.000	0.000	0.000	0.000
209	A	795	ASP	-1	-0.867	-0.932	40.863	-0.112	-0.112	0.000	0.000	0.000	0.000
210	A	796	ASP	-1	-0.793	-0.876	37.013	-0.135	-0.135	0.000	0.000	0.000	0.000
211	A	797	MET	0	-0.058	-0.019	36.770	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	798	THR	0	0.032	-0.021	30.415	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	799	VAL	0	-0.024	-0.010	30.001	0.001	0.001	0.000	0.000	0.000	0.000
214	A	800	VAL	0	0.008	0.008	24.887	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	801	VAL	0	-0.026	0.001	25.010	0.005	0.005	0.000	0.000	0.000	0.000
216	A	802	VAL	0	0.027	-0.002	19.143	-0.035	-0.035	0.000	0.000	0.000	0.000
217	A	803	ARG	1	0.758	0.854	19.572	0.628	0.628	0.000	0.000	0.000	0.000
218	A	804	ILE	0	0.024	0.034	14.649	-0.093	-0.093	0.000	0.000	0.000	0.000
219	A	805	ASP	-1	-0.805	-0.871	15.958	-0.663	-0.663	0.000	0.000	0.000	0.000
220	A	806	HIS	0	0.077	0.015	13.625	-0.179	-0.179	0.000	0.000	0.000	0.000
221	A	807	ASN	0	-0.058	-0.031	7.560	0.491	0.491	0.000	0.000	0.000	0.000
222	A	808	THR	0	-0.019	-0.014	10.802	-0.159	-0.159	0.000	0.000	0.000	0.000
223	A	809	PRO	0	0.032	0.019	10.384	-0.059	-0.059	0.000	0.000	0.000	0.000
224	A	810	LYS	1	0.989	0.971	11.929	1.273	1.273	0.000	0.000	0.000	0.000
225	A	811	TRP	0	-0.001	-0.003	11.187	0.102	0.102	0.000	0.000	0.000	0.000
226	A	812	ALA	0	-0.028	0.006	15.380	0.089	0.089	0.000	0.000	0.000	0.000
227	A	813	SER	0	0.032	0.026	17.008	0.010	0.010	0.000	0.000	0.000	0.000
228	A	814	ILE	0	-0.021	-0.023	20.340	-0.019	-0.019	0.000	0.000	0.000	0.000
229	A	815	PRO	0	-0.013	0.012	21.611	0.028	0.028	0.000	0.000	0.000	0.000
230	A	816	VAL	0	0.026	-0.011	24.536	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	817	PRO	0	-0.006	0.012	28.108	0.009	0.009	0.000	0.000	0.000	0.000

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