FMO DATABASE

FMODB ID: R8RL8

Calculation Name: 4C5E-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 4C5E

Chain ID: A

ChEMBL ID:
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UniProt ID: Q8ST83

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	440
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7800764.589923
FMO2-HF: Nuclear repulsion	7623105.511231
FMO2-HF: Total energy	-177659.078692
FMO2-MP2: Total energy	-178167.499977

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:HIS)

Summations of interaction energy for fragment #1(A:534: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.
-10.735	-5.857	1.464	-2.278	-4.064	0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.018

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	TYR	0	-0.030	-0.007	3.154	-5.317	-2.168	0.944	-1.602	-2.491	-0.002
4	A	537	ASP	-1	-0.836	-0.920	3.989	-2.436	-2.058	-0.001	-0.035	-0.342	0.000
5	A	538	TRP	0	-0.002	-0.040	5.782	-0.276	-0.276	0.000	0.000	0.000	0.000
6	A	539	LEU	0	0.007	0.020	8.193	0.269	0.269	0.000	0.000	0.000	0.000
7	A	540	PRO	0	-0.026	-0.007	7.411	0.473	0.473	0.000	0.000	0.000	0.000
8	A	541	ARG	1	0.815	0.904	10.325	1.613	1.613	0.000	0.000	0.000	0.000
9	A	542	LEU	0	0.007	-0.001	11.914	0.198	0.198	0.000	0.000	0.000	0.000
10	A	543	SER	0	-0.028	-0.018	12.661	0.168	0.168	0.000	0.000	0.000	0.000
11	A	544	LYS	1	0.881	0.963	13.945	1.315	1.315	0.000	0.000	0.000	0.000
12	A	545	GLU	-1	-0.856	-0.926	17.249	-0.534	-0.534	0.000	0.000	0.000	0.000
13	A	546	ASN	0	-0.062	-0.045	20.628	0.005	0.005	0.000	0.000	0.000	0.000
14	A	547	PHE	0	0.028	0.030	14.912	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	548	ASN	0	0.017	0.000	19.004	0.058	0.058	0.000	0.000	0.000	0.000
16	A	549	ALA	0	-0.015	0.014	17.773	-0.025	-0.025	0.000	0.000	0.000	0.000
17	A	550	ALA	0	0.072	0.027	19.624	0.039	0.039	0.000	0.000	0.000	0.000
18	A	551	PRO	0	-0.015	-0.012	21.098	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	552	VAL	0	0.035	0.003	20.505	0.019	0.019	0.000	0.000	0.000	0.000
20	A	553	THR	0	0.018	-0.007	22.955	0.019	0.019	0.000	0.000	0.000	0.000
21	A	554	CYS	0	-0.080	-0.016	24.718	0.003	0.003	0.000	0.000	0.000	0.000
22	A	555	PHE	0	-0.022	-0.015	21.143	0.009	0.009	0.000	0.000	0.000	0.000
23	A	556	PRO	0	0.031	0.005	25.518	0.014	0.014	0.000	0.000	0.000	0.000
24	A	557	HIS	0	0.013	0.019	22.014	0.003	0.003	0.000	0.000	0.000	0.000
25	A	558	ALA	0	-0.063	-0.022	21.856	0.034	0.034	0.000	0.000	0.000	0.000
26	A	559	PRO	0	0.011	0.000	20.285	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	560	GLY	0	0.047	0.020	22.463	-0.036	-0.036	0.000	0.000	0.000	0.000
28	A	561	CYS	0	-0.027	0.016	24.604	-0.033	-0.033	0.000	0.000	0.000	0.000
29	A	562	GLU	-1	-0.892	-0.952	26.476	0.022	0.022	0.000	0.000	0.000	0.000
30	A	563	VAL	0	-0.016	-0.013	26.844	0.001	0.001	0.000	0.000	0.000	0.000
31	A	564	TRP	0	0.030	0.009	20.390	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	565	ASP	-1	-0.882	-0.928	27.016	-0.088	-0.088	0.000	0.000	0.000	0.000
33	A	566	ASN	0	-0.114	-0.072	28.980	0.012	0.012	0.000	0.000	0.000	0.000
34	A	567	LEU	0	-0.028	-0.016	23.253	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	568	GLY	0	-0.013	-0.029	27.109	0.004	0.004	0.000	0.000	0.000	0.000
36	A	569	VAL	0	0.017	0.012	25.292	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	570	GLY	0	-0.025	-0.009	27.332	0.021	0.021	0.000	0.000	0.000	0.000
38	A	571	MET	0	-0.105	-0.020	26.555	0.013	0.013	0.000	0.000	0.000	0.000
39	A	572	LYS	1	0.860	0.910	27.309	0.165	0.165	0.000	0.000	0.000	0.000
40	A	573	VAL	0	-0.008	0.005	22.932	0.021	0.021	0.000	0.000	0.000	0.000
41	A	574	GLU	-1	-0.767	-0.888	25.442	-0.062	-0.062	0.000	0.000	0.000	0.000
42	A	575	VAL	0	-0.008	-0.011	19.265	0.010	0.010	0.000	0.000	0.000	0.000
43	A	576	GLU	-1	-0.874	-0.940	16.304	-0.131	-0.131	0.000	0.000	0.000	0.000
44	A	577	ASN	0	-0.053	-0.018	19.963	-0.080	-0.080	0.000	0.000	0.000	0.000
45	A	578	THR	0	-0.002	0.004	15.930	0.017	0.017	0.000	0.000	0.000	0.000
46	A	579	ASP	-1	-0.853	-0.936	18.866	-0.275	-0.275	0.000	0.000	0.000	0.000
47	A	580	CYS	0	-0.016	-0.003	21.740	0.011	0.011	0.000	0.000	0.000	0.000
48	A	581	ASP	-1	-0.845	-0.909	23.371	-0.081	-0.081	0.000	0.000	0.000	0.000
49	A	582	SER	0	-0.019	-0.018	24.420	0.004	0.004	0.000	0.000	0.000	0.000
50	A	583	ILE	0	-0.014	-0.017	26.659	0.014	0.014	0.000	0.000	0.000	0.000
51	A	584	GLU	-1	-0.815	-0.867	27.338	0.011	0.011	0.000	0.000	0.000	0.000
52	A	585	VAL	0	-0.023	-0.021	29.003	0.012	0.012	0.000	0.000	0.000	0.000
53	A	586	ILE	0	0.000	0.019	25.907	0.000	0.000	0.000	0.000	0.000	0.000
54	A	587	GLN	0	-0.008	-0.002	29.108	0.004	0.004	0.000	0.000	0.000	0.000
55	A	588	PRO	0	0.037	0.002	28.461	0.010	0.010	0.000	0.000	0.000	0.000
56	A	589	GLY	0	-0.027	-0.008	26.995	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	590	GLN	0	-0.052	-0.022	26.196	0.023	0.023	0.000	0.000	0.000	0.000
58	A	591	THR	0	-0.042	-0.037	21.503	0.012	0.012	0.000	0.000	0.000	0.000
59	A	592	PRO	0	0.007	-0.010	20.591	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	593	THR	0	-0.038	-0.053	19.422	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	594	SER	0	0.008	-0.009	21.871	0.006	0.006	0.000	0.000	0.000	0.000
62	A	595	PHE	0	-0.029	-0.022	21.825	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	596	TRP	0	-0.016	-0.005	24.222	0.015	0.015	0.000	0.000	0.000	0.000
64	A	597	VAL	0	0.021	0.002	25.257	0.005	0.005	0.000	0.000	0.000	0.000
65	A	598	ALA	0	-0.027	-0.004	23.226	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	599	THR	0	-0.020	-0.014	25.182	0.036	0.036	0.000	0.000	0.000	0.000
67	A	600	ILE	0	0.009	0.005	22.348	-0.033	-0.033	0.000	0.000	0.000	0.000
68	A	601	LEU	0	0.004	-0.002	22.904	0.035	0.035	0.000	0.000	0.000	0.000
69	A	602	GLU	-1	-0.914	-0.961	20.873	-0.573	-0.573	0.000	0.000	0.000	0.000
70	A	603	ILE	0	-0.004	-0.008	20.527	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	604	LYS	1	0.874	0.950	17.497	0.550	0.550	0.000	0.000	0.000	0.000
72	A	605	GLY	0	0.045	0.035	17.346	-0.060	-0.060	0.000	0.000	0.000	0.000
73	A	606	TYR	0	-0.015	-0.054	15.945	0.041	0.041	0.000	0.000	0.000	0.000
74	A	607	LYS	1	0.841	0.910	9.807	1.105	1.105	0.000	0.000	0.000	0.000
75	A	608	ALA	0	0.033	0.011	16.153	0.044	0.044	0.000	0.000	0.000	0.000
76	A	609	LEU	0	0.018	0.021	17.393	-0.046	-0.046	0.000	0.000	0.000	0.000
77	A	610	MET	0	-0.029	-0.020	18.761	0.090	0.090	0.000	0.000	0.000	0.000
78	A	611	SER	0	0.040	0.015	20.627	-0.026	-0.026	0.000	0.000	0.000	0.000
79	A	612	TYR	0	-0.017	-0.044	19.955	0.030	0.030	0.000	0.000	0.000	0.000
80	A	613	GLU	-1	-0.737	-0.860	24.732	-0.203	-0.203	0.000	0.000	0.000	0.000
81	A	614	GLY	0	0.024	-0.001	28.519	0.009	0.009	0.000	0.000	0.000	0.000
82	A	615	PHE	0	-0.017	-0.017	24.476	0.005	0.005	0.000	0.000	0.000	0.000
83	A	616	ASP	-1	-0.867	-0.928	28.461	-0.212	-0.212	0.000	0.000	0.000	0.000
84	A	617	THR	0	-0.090	-0.046	26.697	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	618	ASP	-1	-0.818	-0.905	23.579	-0.463	-0.463	0.000	0.000	0.000	0.000
86	A	619	SER	0	-0.023	-0.011	22.137	-0.042	-0.042	0.000	0.000	0.000	0.000
87	A	620	HIS	1	0.828	0.907	20.127	0.372	0.372	0.000	0.000	0.000	0.000
88	A	621	ASP	-1	-0.788	-0.880	19.960	-0.435	-0.435	0.000	0.000	0.000	0.000
89	A	622	PHE	0	-0.044	-0.023	15.360	-0.080	-0.080	0.000	0.000	0.000	0.000
90	A	623	TRP	0	0.027	0.021	13.131	0.069	0.069	0.000	0.000	0.000	0.000
91	A	624	VAL	0	-0.019	-0.001	13.601	-0.035	-0.035	0.000	0.000	0.000	0.000
92	A	625	ASN	0	0.022	0.015	10.148	-0.118	-0.118	0.000	0.000	0.000	0.000
93	A	626	LEU	0	0.081	0.033	14.398	0.087	0.087	0.000	0.000	0.000	0.000
94	A	627	CYS	0	-0.061	-0.016	17.423	0.023	0.023	0.000	0.000	0.000	0.000
95	A	628	ASN	0	-0.008	-0.002	13.571	-0.025	-0.025	0.000	0.000	0.000	0.000
96	A	629	ALA	0	0.017	0.018	14.741	0.048	0.048	0.000	0.000	0.000	0.000
97	A	630	GLU	-1	-0.789	-0.839	15.975	0.105	0.105	0.000	0.000	0.000	0.000
98	A	631	VAL	0	0.028	0.016	18.779	-0.038	-0.038	0.000	0.000	0.000	0.000
99	A	632	HIS	1	0.853	0.924	21.294	0.020	0.020	0.000	0.000	0.000	0.000
100	A	633	SER	0	0.039	0.028	25.021	-0.024	-0.024	0.000	0.000	0.000	0.000
101	A	634	VAL	0	0.026	0.002	28.415	0.008	0.008	0.000	0.000	0.000	0.000
102	A	635	GLY	0	-0.009	-0.005	30.277	0.008	0.008	0.000	0.000	0.000	0.000
103	A	636	TRP	0	-0.057	-0.029	25.256	0.014	0.014	0.000	0.000	0.000	0.000
104	A	637	CYS	0	0.001	-0.007	27.312	0.019	0.019	0.000	0.000	0.000	0.000
105	A	638	ALA	0	0.039	0.035	29.869	0.011	0.011	0.000	0.000	0.000	0.000
106	A	639	THR	0	-0.054	-0.020	33.068	0.008	0.008	0.000	0.000	0.000	0.000
107	A	640	ARG	1	0.849	0.920	28.639	-0.046	-0.046	0.000	0.000	0.000	0.000
108	A	641	GLY	0	-0.015	0.001	32.325	0.008	0.008	0.000	0.000	0.000	0.000
109	A	642	LYS	1	0.813	0.903	25.921	-0.032	-0.032	0.000	0.000	0.000	0.000
110	A	643	PRO	0	-0.018	0.000	30.744	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	644	LEU	0	-0.016	-0.010	27.865	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	645	ILE	0	-0.011	-0.013	26.898	0.004	0.004	0.000	0.000	0.000	0.000
113	A	646	PRO	0	0.025	0.014	26.915	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	647	PRO	0	-0.006	-0.002	24.020	0.006	0.006	0.000	0.000	0.000	0.000
115	A	648	ARG	1	0.940	0.959	21.905	0.175	0.175	0.000	0.000	0.000	0.000
116	A	649	THR	0	-0.126	-0.048	24.628	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	650	ILE	0	-0.044	-0.020	27.263	0.005	0.005	0.000	0.000	0.000	0.000
118	A	651	GLU	-1	-0.910	-0.953	29.816	-0.110	-0.110	0.000	0.000	0.000	0.000
119	A	652	HIS	0	-0.020	-0.013	31.364	0.015	0.015	0.000	0.000	0.000	0.000
120	A	653	LYS	1	0.799	0.924	32.394	0.195	0.195	0.000	0.000	0.000	0.000
121	A	654	TYR	0	-0.019	-0.018	35.278	0.003	0.003	0.000	0.000	0.000	0.000
122	A	655	LYS	1	0.944	0.979	36.695	0.070	0.070	0.000	0.000	0.000	0.000
123	A	656	ASP	-1	-0.848	-0.936	37.712	-0.059	-0.059	0.000	0.000	0.000	0.000
124	A	657	TRP	0	0.013	0.001	31.950	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	658	LYS	1	0.977	0.990	36.458	0.046	0.046	0.000	0.000	0.000	0.000
126	A	659	ASP	-1	-0.898	-0.953	38.603	-0.077	-0.077	0.000	0.000	0.000	0.000
127	A	660	PHE	0	-0.007	0.003	31.943	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	661	LEU	0	0.008	0.001	31.717	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	662	VAL	0	-0.010	-0.001	35.352	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	663	GLY	0	-0.003	0.009	38.427	0.000	0.000	0.000	0.000	0.000	0.000
131	A	664	ARG	1	0.820	0.906	30.650	0.184	0.184	0.000	0.000	0.000	0.000
132	A	665	LEU	0	-0.009	-0.012	31.267	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	666	SER	0	-0.038	-0.023	34.973	0.009	0.009	0.000	0.000	0.000	0.000
134	A	667	GLY	0	-0.038	-0.014	38.516	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	668	ALA	0	-0.018	0.006	33.321	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	669	ARG	1	0.928	0.975	30.859	0.132	0.132	0.000	0.000	0.000	0.000
137	A	670	THR	0	0.039	0.009	29.131	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	671	LEU	0	-0.006	-0.007	24.421	0.003	0.003	0.000	0.000	0.000	0.000
139	A	672	PRO	0	0.027	0.031	29.128	0.009	0.009	0.000	0.000	0.000	0.000
140	A	673	SER	0	0.020	-0.024	29.857	0.006	0.006	0.000	0.000	0.000	0.000
141	A	674	ASN	0	-0.005	0.009	30.393	0.003	0.003	0.000	0.000	0.000	0.000
142	A	675	PHE	0	0.037	0.023	23.136	0.017	0.017	0.000	0.000	0.000	0.000
143	A	676	TYR	0	0.037	-0.017	20.878	0.012	0.012	0.000	0.000	0.000	0.000
144	A	677	ASN	0	-0.039	-0.016	25.474	0.014	0.014	0.000	0.000	0.000	0.000
145	A	678	LYS	1	0.886	0.943	28.243	-0.059	-0.059	0.000	0.000	0.000	0.000
146	A	679	ILE	0	0.023	0.021	21.618	0.011	0.011	0.000	0.000	0.000	0.000
147	A	680	ASN	0	0.011	0.002	23.921	0.048	0.048	0.000	0.000	0.000	0.000
148	A	681	ASP	-1	-0.843	-0.903	24.979	0.153	0.153	0.000	0.000	0.000	0.000
149	A	682	SER	0	-0.046	-0.014	24.947	0.007	0.007	0.000	0.000	0.000	0.000
150	A	683	LEU	0	-0.011	-0.019	19.626	0.004	0.004	0.000	0.000	0.000	0.000
151	A	684	GLN	0	-0.086	-0.044	22.416	0.066	0.066	0.000	0.000	0.000	0.000
152	A	685	SER	0	-0.053	-0.024	23.388	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	686	ARG	1	0.808	0.876	25.242	-0.179	-0.179	0.000	0.000	0.000	0.000
154	A	687	PHE	0	-0.029	-0.002	26.167	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	688	ARG	1	0.906	0.953	26.558	-0.242	-0.242	0.000	0.000	0.000	0.000
156	A	689	LEU	0	-0.043	-0.040	22.216	0.005	0.005	0.000	0.000	0.000	0.000
157	A	690	GLY	0	0.009	-0.001	26.296	-0.021	-0.021	0.000	0.000	0.000	0.000
158	A	691	LEU	0	-0.042	0.004	28.866	-0.019	-0.019	0.000	0.000	0.000	0.000
159	A	692	ASN	0	0.009	-0.008	29.615	0.035	0.035	0.000	0.000	0.000	0.000
160	A	693	LEU	0	0.008	-0.005	27.735	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	694	GLU	-1	-0.722	-0.839	31.617	0.168	0.168	0.000	0.000	0.000	0.000
162	A	695	CYS	0	-0.051	-0.008	27.951	0.003	0.003	0.000	0.000	0.000	0.000
163	A	696	VAL	0	0.034	0.017	28.930	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	697	ASP	-1	-0.795	-0.887	28.147	0.252	0.252	0.000	0.000	0.000	0.000
165	A	698	LYS	1	0.862	0.926	21.109	-0.442	-0.442	0.000	0.000	0.000	0.000
166	A	699	ASP	-1	-0.898	-0.942	26.340	0.269	0.269	0.000	0.000	0.000	0.000
167	A	700	ARG	1	0.847	0.920	28.595	-0.159	-0.159	0.000	0.000	0.000	0.000
168	A	701	ILE	0	0.049	0.027	29.063	0.001	0.001	0.000	0.000	0.000	0.000
169	A	702	SER	0	-0.026	0.012	31.658	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	703	GLN	0	-0.127	-0.079	33.306	-0.018	-0.018	0.000	0.000	0.000	0.000
171	A	704	VAL	0	-0.017	0.000	32.595	0.009	0.009	0.000	0.000	0.000	0.000
172	A	705	ARG	1	0.906	0.945	30.165	-0.233	-0.233	0.000	0.000	0.000	0.000
173	A	706	LEU	0	-0.036	-0.006	31.414	0.010	0.010	0.000	0.000	0.000	0.000
174	A	707	ALA	0	-0.001	-0.009	27.174	0.013	0.013	0.000	0.000	0.000	0.000
175	A	708	THR	0	0.018	0.019	26.740	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	709	VAL	0	0.014	0.021	23.756	0.041	0.041	0.000	0.000	0.000	0.000
177	A	710	THR	0	-0.028	-0.010	21.913	0.021	0.021	0.000	0.000	0.000	0.000
178	A	711	LYS	1	0.928	0.950	14.793	-1.027	-1.027	0.000	0.000	0.000	0.000
179	A	712	ILE	0	0.034	0.028	19.508	-0.025	-0.025	0.000	0.000	0.000	0.000
180	A	713	VAL	0	-0.033	-0.016	13.316	0.063	0.063	0.000	0.000	0.000	0.000
181	A	714	GLY	0	0.038	0.025	16.754	-0.033	-0.033	0.000	0.000	0.000	0.000
182	A	715	LYS	1	0.878	0.932	17.996	-0.245	-0.245	0.000	0.000	0.000	0.000
183	A	716	ARG	1	0.824	0.925	16.317	-0.484	-0.484	0.000	0.000	0.000	0.000
184	A	717	LEU	0	0.016	-0.009	19.277	0.083	0.083	0.000	0.000	0.000	0.000
185	A	718	PHE	0	-0.025	-0.025	17.801	0.012	0.012	0.000	0.000	0.000	0.000
186	A	719	LEU	0	-0.014	-0.004	20.486	-0.022	-0.022	0.000	0.000	0.000	0.000
187	A	720	ARG	1	0.843	0.905	19.510	-0.561	-0.561	0.000	0.000	0.000	0.000
188	A	721	TYR	0	0.047	0.004	24.799	-0.021	-0.021	0.000	0.000	0.000	0.000
189	A	722	PHE	0	-0.026	-0.021	27.861	0.014	0.014	0.000	0.000	0.000	0.000
190	A	723	ASP	-1	-0.976	-0.997	30.860	0.214	0.214	0.000	0.000	0.000	0.000
191	A	724	SER	0	-0.015	0.005	27.925	0.000	0.000	0.000	0.000	0.000	0.000
192	A	725	ASP	-1	-0.904	-0.944	24.469	0.419	0.419	0.000	0.000	0.000	0.000
193	A	726	ASP	-1	-0.771	-0.866	22.261	0.508	0.508	0.000	0.000	0.000	0.000
194	A	727	GLY	0	-0.047	-0.053	22.325	-0.018	-0.018	0.000	0.000	0.000	0.000
195	A	728	PHE	0	-0.037	-0.015	19.677	0.028	0.028	0.000	0.000	0.000	0.000
196	A	729	TRP	0	-0.028	-0.004	14.942	0.034	0.034	0.000	0.000	0.000	0.000
197	A	730	CYS	0	-0.004	0.008	19.229	-0.062	-0.062	0.000	0.000	0.000	0.000
198	A	731	HIS	0	0.080	0.057	20.694	0.028	0.028	0.000	0.000	0.000	0.000
199	A	732	GLU	-1	-0.762	-0.879	22.525	0.219	0.219	0.000	0.000	0.000	0.000
200	A	733	ASP	-1	-0.848	-0.935	25.475	0.127	0.127	0.000	0.000	0.000	0.000
201	A	734	SER	0	-0.049	-0.015	25.046	-0.034	-0.034	0.000	0.000	0.000	0.000
202	A	735	PRO	0	0.049	0.017	27.096	0.004	0.004	0.000	0.000	0.000	0.000
203	A	736	ILE	0	-0.027	-0.020	25.285	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	737	ILE	0	-0.016	-0.005	26.693	0.017	0.017	0.000	0.000	0.000	0.000
205	A	738	HIS	1	0.880	0.934	29.868	-0.162	-0.162	0.000	0.000	0.000	0.000
206	A	739	PRO	0	0.024	0.025	33.261	0.014	0.014	0.000	0.000	0.000	0.000
207	A	740	VAL	0	-0.002	-0.006	35.388	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	741	GLY	0	0.014	0.007	37.247	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	742	TRP	0	-0.024	-0.006	36.466	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	743	ALA	0	0.020	0.000	37.687	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	744	THR	0	0.023	0.007	39.507	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	745	THR	0	-0.054	-0.015	42.506	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	746	VAL	0	-0.042	-0.031	40.195	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	747	GLY	0	-0.018	-0.017	42.838	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	748	HIS	0	-0.054	-0.024	35.664	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	749	ASN	0	0.006	0.006	38.377	0.001	0.001	0.000	0.000	0.000	0.000
217	A	750	LEU	0	0.029	0.008	36.311	0.008	0.008	0.000	0.000	0.000	0.000
218	A	751	ALA	0	-0.014	0.013	34.850	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	752	ALA	0	0.008	-0.021	35.214	0.013	0.013	0.000	0.000	0.000	0.000
220	A	753	PRO	0	0.031	0.012	34.891	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	754	GLN	0	0.039	0.002	37.813	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	755	ASP	-1	-0.872	-0.924	40.642	0.157	0.157	0.000	0.000	0.000	0.000
223	A	756	TYR	0	-0.046	-0.057	37.457	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	757	LEU	0	-0.024	-0.020	39.983	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	758	GLU	-1	-0.933	-0.964	42.428	0.124	0.124	0.000	0.000	0.000	0.000
226	A	759	ARG	1	0.827	0.918	38.820	-0.170	-0.170	0.000	0.000	0.000	0.000
227	A	760	MET	0	-0.097	-0.036	40.441	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	761	LEU	0	-0.030	-0.006	44.246	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	762	ALA	0	-0.044	-0.003	47.679	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	770	VAL	0	-0.036	-0.026	40.734	0.000	0.000	0.000	0.000	0.000	0.000
231	A	771	HIS	0	-0.047	-0.027	39.083	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	772	GLU	-1	-0.900	-0.956	37.785	0.180	0.180	0.000	0.000	0.000	0.000
233	A	773	ASP	-1	-0.896	-0.945	33.486	0.256	0.256	0.000	0.000	0.000	0.000
234	A	774	ASP	-1	-0.772	-0.885	33.932	0.189	0.189	0.000	0.000	0.000	0.000
235	A	775	ALA	0	-0.014	0.004	31.986	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	776	THR	0	0.016	-0.008	34.001	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	777	ILE	0	0.047	-0.009	35.477	0.007	0.007	0.000	0.000	0.000	0.000
238	A	778	GLU	-1	-0.894	-0.937	36.358	0.102	0.102	0.000	0.000	0.000	0.000
239	A	779	LEU	0	-0.067	-0.017	31.305	0.001	0.001	0.000	0.000	0.000	0.000
240	A	780	PHE	0	-0.015	-0.007	30.774	0.014	0.014	0.000	0.000	0.000	0.000
241	A	781	LYS	1	0.989	1.010	30.060	-0.080	-0.080	0.000	0.000	0.000	0.000
242	A	782	MET	0	-0.008	0.005	32.858	0.003	0.003	0.000	0.000	0.000	0.000
243	A	783	ASN	0	-0.112	-0.057	35.746	0.002	0.002	0.000	0.000	0.000	0.000
244	A	784	PHE	0	0.013	-0.009	37.292	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	785	THR	0	0.008	0.011	40.018	0.008	0.008	0.000	0.000	0.000	0.000
246	A	786	PHE	0	0.032	-0.023	40.045	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	787	ASP	-1	-0.893	-0.931	44.588	0.056	0.056	0.000	0.000	0.000	0.000
248	A	788	GLU	-1	-0.946	-0.974	43.941	0.033	0.033	0.000	0.000	0.000	0.000
249	A	789	TYR	0	-0.124	-0.085	43.583	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	790	TYR	0	0.029	0.011	48.590	0.000	0.000	0.000	0.000	0.000	0.000
251	A	791	SER	0	0.020	0.001	49.803	0.002	0.002	0.000	0.000	0.000	0.000
252	A	792	ASP	-1	-0.900	-0.952	49.959	0.054	0.054	0.000	0.000	0.000	0.000
253	A	793	GLY	0	0.016	0.011	47.741	0.002	0.002	0.000	0.000	0.000	0.000
254	A	794	LYS	1	0.895	0.946	48.115	-0.039	-0.039	0.000	0.000	0.000	0.000
255	A	795	THR	0	0.036	0.016	46.554	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	796	ASN	0	-0.071	-0.045	49.841	0.001	0.001	0.000	0.000	0.000	0.000
257	A	797	SER	0	0.032	0.024	47.531	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	798	PHE	0	0.032	0.004	43.044	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	799	VAL	0	-0.002	-0.015	47.293	0.003	0.003	0.000	0.000	0.000	0.000
260	A	800	GLU	-1	-0.804	-0.909	47.033	0.039	0.039	0.000	0.000	0.000	0.000
261	A	801	GLY	0	-0.029	-0.014	46.870	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	802	MET	0	-0.090	-0.001	46.650	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	803	LYS	1	0.877	0.946	44.166	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	804	LEU	0	-0.046	-0.024	39.572	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	805	GLU	-1	-0.744	-0.863	37.688	-0.045	-0.045	0.000	0.000	0.000	0.000
266	A	806	ALA	0	0.012	0.006	35.023	0.003	0.003	0.000	0.000	0.000	0.000
267	A	807	VAL	0	0.008	0.011	28.621	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	808	ASP	-1	-0.763	-0.846	29.902	0.055	0.055	0.000	0.000	0.000	0.000
269	A	809	PRO	0	-0.021	-0.007	28.457	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	810	LEU	0	0.001	-0.008	26.786	0.022	0.022	0.000	0.000	0.000	0.000
271	A	811	ASN	0	0.012	0.008	25.700	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	812	LEU	0	0.072	0.040	23.927	-0.019	-0.019	0.000	0.000	0.000	0.000
273	A	813	SER	0	-0.028	0.009	24.816	-0.023	-0.023	0.000	0.000	0.000	0.000
274	A	814	SER	0	-0.082	-0.060	26.550	-0.013	-0.013	0.000	0.000	0.000	0.000
275	A	815	ILE	0	0.013	0.006	30.132	0.012	0.012	0.000	0.000	0.000	0.000
276	A	816	CYS	0	-0.030	-0.012	33.179	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	817	PRO	0	-0.014	-0.008	36.012	0.005	0.005	0.000	0.000	0.000	0.000
278	A	818	ALA	0	0.022	0.028	37.813	0.004	0.004	0.000	0.000	0.000	0.000
279	A	819	THR	0	-0.008	-0.013	39.833	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	820	VAL	0	0.005	0.005	41.659	0.007	0.007	0.000	0.000	0.000	0.000
281	A	821	MET	0	-0.038	-0.016	41.536	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	822	ALA	0	0.006	-0.012	43.428	0.001	0.001	0.000	0.000	0.000	0.000
283	A	823	VAL	0	-0.052	-0.010	43.472	0.003	0.003	0.000	0.000	0.000	0.000
284	A	824	LEU	0	-0.068	-0.023	40.587	0.002	0.002	0.000	0.000	0.000	0.000
285	A	825	LYS	1	0.924	0.977	44.505	-0.077	-0.077	0.000	0.000	0.000	0.000
286	A	826	PHE	0	-0.005	-0.027	43.118	0.004	0.004	0.000	0.000	0.000	0.000
287	A	827	GLY	0	0.022	0.012	42.806	0.001	0.001	0.000	0.000	0.000	0.000
288	A	828	TYR	0	-0.038	-0.009	36.608	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	829	MET	0	0.005	0.011	39.873	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	830	MET	0	-0.014	0.017	36.953	0.005	0.005	0.000	0.000	0.000	0.000
291	A	831	ILE	0	0.010	0.000	35.909	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	832	ARG	1	0.873	0.901	37.634	-0.037	-0.037	0.000	0.000	0.000	0.000
293	A	833	ILE	0	0.018	0.015	33.425	-0.008	-0.008	0.000	0.000	0.000	0.000
294	A	834	ASP	-1	-0.756	-0.877	36.783	0.013	0.013	0.000	0.000	0.000	0.000
295	A	835	SER	0	-0.012	-0.016	34.147	0.000	0.000	0.000	0.000	0.000	0.000
296	A	836	TYR	0	-0.108	-0.067	31.538	0.003	0.003	0.000	0.000	0.000	0.000
297	A	837	GLN	0	-0.005	-0.006	36.257	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	838	PRO	0	-0.022	-0.007	38.438	0.005	0.005	0.000	0.000	0.000	0.000
299	A	839	ASP	-1	-0.777	-0.858	38.176	0.078	0.078	0.000	0.000	0.000	0.000
300	A	840	ALA	0	-0.047	-0.020	41.118	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	841	SER	0	-0.107	-0.077	39.680	0.004	0.004	0.000	0.000	0.000	0.000
302	A	842	GLY	0	0.050	0.021	39.981	0.002	0.002	0.000	0.000	0.000	0.000
303	A	843	SER	0	-0.121	-0.065	35.739	0.007	0.007	0.000	0.000	0.000	0.000
304	A	844	ASP	-1	-0.760	-0.889	34.200	0.078	0.078	0.000	0.000	0.000	0.000
305	A	845	TRP	0	-0.027	-0.004	34.950	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	846	PHE	0	0.060	0.012	30.440	0.011	0.011	0.000	0.000	0.000	0.000
307	A	847	CYS	0	-0.033	-0.005	34.744	-0.013	-0.013	0.000	0.000	0.000	0.000
308	A	848	TYR	0	0.000	-0.008	31.708	0.007	0.007	0.000	0.000	0.000	0.000
309	A	849	HIS	0	0.029	0.004	36.243	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	850	GLU	-1	-0.814	-0.897	38.284	0.028	0.028	0.000	0.000	0.000	0.000
311	A	851	LYS	1	0.874	0.954	39.378	-0.044	-0.044	0.000	0.000	0.000	0.000
312	A	852	SER	0	-0.023	0.009	34.212	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	853	PRO	0	0.014	0.005	32.189	-0.007	-0.007	0.000	0.000	0.000	0.000
314	A	854	CYS	0	-0.037	-0.021	30.715	-0.013	-0.013	0.000	0.000	0.000	0.000
315	A	855	ILE	0	-0.007	0.024	33.305	0.001	0.001	0.000	0.000	0.000	0.000
316	A	856	PHE	0	-0.033	-0.036	33.093	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	857	PRO	0	0.023	0.026	39.106	0.004	0.004	0.000	0.000	0.000	0.000
318	A	858	ALA	0	0.043	0.009	41.683	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	859	GLY	0	-0.032	-0.015	42.315	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	860	PHE	0	0.004	0.007	35.186	-0.008	-0.008	0.000	0.000	0.000	0.000
321	A	861	CYS	0	-0.009	-0.011	36.472	-0.010	-0.010	0.000	0.000	0.000	0.000
322	A	862	SER	0	-0.049	-0.018	38.381	-0.011	-0.011	0.000	0.000	0.000	0.000
323	A	863	VAL	0	-0.009	-0.003	41.559	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	864	ASN	0	-0.042	-0.019	37.092	-0.010	-0.010	0.000	0.000	0.000	0.000
325	A	865	ASN	0	-0.026	-0.004	36.855	-0.007	-0.007	0.000	0.000	0.000	0.000
326	A	866	ILE	0	0.008	0.025	33.213	-0.017	-0.017	0.000	0.000	0.000	0.000
327	A	867	SER	0	-0.023	-0.017	33.914	0.004	0.004	0.000	0.000	0.000	0.000
328	A	868	VAL	0	0.002	0.011	34.327	0.000	0.000	0.000	0.000	0.000	0.000
329	A	869	THR	0	-0.025	0.002	33.081	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	870	PRO	0	-0.001	-0.001	35.455	0.007	0.007	0.000	0.000	0.000	0.000
331	A	871	PRO	0	0.025	0.016	37.999	0.004	0.004	0.000	0.000	0.000	0.000
332	A	872	ASN	0	0.049	0.010	39.710	-0.005	-0.005	0.000	0.000	0.000	0.000
333	A	873	GLY	0	-0.040	-0.016	40.633	0.002	0.002	0.000	0.000	0.000	0.000
334	A	874	TYR	0	-0.126	-0.073	41.790	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	875	ASP	-1	-0.811	-0.882	40.840	-0.069	-0.069	0.000	0.000	0.000	0.000
336	A	876	SER	0	0.043	-0.003	38.059	0.000	0.000	0.000	0.000	0.000	0.000
337	A	877	ARG	1	0.784	0.876	40.514	0.067	0.067	0.000	0.000	0.000	0.000
338	A	878	THR	0	-0.002	-0.014	43.977	0.001	0.001	0.000	0.000	0.000	0.000
339	A	879	PHE	0	0.015	0.028	42.083	0.004	0.004	0.000	0.000	0.000	0.000
340	A	880	THR	0	0.011	0.010	44.587	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	881	TRP	0	0.032	-0.018	41.620	0.005	0.005	0.000	0.000	0.000	0.000
342	A	882	GLU	-1	-0.830	-0.902	46.677	-0.022	-0.022	0.000	0.000	0.000	0.000
343	A	883	GLY	0	-0.023	-0.021	49.778	0.003	0.003	0.000	0.000	0.000	0.000
344	A	884	TYR	0	-0.002	-0.015	43.196	0.003	0.003	0.000	0.000	0.000	0.000
345	A	885	LEU	0	-0.003	-0.010	48.021	0.004	0.004	0.000	0.000	0.000	0.000
346	A	886	ARG	1	0.804	0.897	50.159	0.027	0.027	0.000	0.000	0.000	0.000
347	A	887	ASP	-1	-0.864	-0.906	49.812	-0.017	-0.017	0.000	0.000	0.000	0.000
348	A	888	THR	0	-0.099	-0.054	47.250	0.004	0.004	0.000	0.000	0.000	0.000
349	A	889	GLY	0	-0.012	0.007	50.704	0.003	0.003	0.000	0.000	0.000	0.000
350	A	890	ALA	0	-0.025	0.001	49.174	0.003	0.003	0.000	0.000	0.000	0.000
351	A	891	VAL	0	0.017	0.000	50.579	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	892	ALA	0	-0.014	-0.006	47.003	0.002	0.002	0.000	0.000	0.000	0.000
353	A	893	ALA	0	0.021	0.007	45.276	0.000	0.000	0.000	0.000	0.000	0.000
354	A	894	GLY	0	0.008	-0.001	46.977	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	895	GLN	0	0.052	-0.010	44.896	0.003	0.003	0.000	0.000	0.000	0.000
356	A	896	HIS	0	-0.003	0.008	46.309	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	897	LEU	0	-0.050	-0.014	46.022	0.002	0.002	0.000	0.000	0.000	0.000
358	A	898	PHE	0	-0.014	0.001	40.800	0.004	0.004	0.000	0.000	0.000	0.000
359	A	899	HIS	0	0.017	0.010	42.106	-0.006	-0.006	0.000	0.000	0.000	0.000
360	A	900	ARG	1	0.878	0.935	34.774	0.036	0.036	0.000	0.000	0.000	0.000
361	A	901	ILE	0	0.046	0.032	38.769	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	902	ILE	0	-0.039	-0.035	35.890	0.002	0.002	0.000	0.000	0.000	0.000
363	A	903	PRO	0	0.013	0.012	34.146	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	904	ASP	-1	-0.904	-0.942	34.820	-0.097	-0.097	0.000	0.000	0.000	0.000
365	A	905	HIS	0	-0.019	-0.025	29.816	-0.011	-0.011	0.000	0.000	0.000	0.000
366	A	906	GLY	0	0.046	0.025	29.337	-0.006	-0.006	0.000	0.000	0.000	0.000
367	A	907	PHE	0	-0.013	-0.013	23.197	-0.034	-0.034	0.000	0.000	0.000	0.000
368	A	908	GLU	-1	-0.938	-0.991	26.103	-0.245	-0.245	0.000	0.000	0.000	0.000
369	A	909	VAL	0	-0.029	-0.034	25.279	-0.024	-0.024	0.000	0.000	0.000	0.000
370	A	910	GLY	0	-0.021	-0.010	22.690	-0.007	-0.007	0.000	0.000	0.000	0.000
371	A	911	MET	0	-0.064	0.018	21.141	-0.055	-0.055	0.000	0.000	0.000	0.000
372	A	912	SER	0	-0.018	-0.025	15.892	-0.033	-0.033	0.000	0.000	0.000	0.000
373	A	913	LEU	0	-0.025	-0.023	16.982	0.040	0.040	0.000	0.000	0.000	0.000
374	A	914	GLU	-1	-0.743	-0.862	12.673	-0.449	-0.449	0.000	0.000	0.000	0.000
375	A	915	CYS	0	-0.018	-0.005	15.691	0.070	0.070	0.000	0.000	0.000	0.000
376	A	916	ALA	0	0.007	0.008	15.501	0.027	0.027	0.000	0.000	0.000	0.000
377	A	917	ASP	-1	-0.810	-0.908	15.141	0.111	0.111	0.000	0.000	0.000	0.000
378	A	918	LEU	0	-0.028	-0.036	16.907	0.076	0.076	0.000	0.000	0.000	0.000
379	A	919	MET	0	-0.010	0.009	19.239	0.022	0.022	0.000	0.000	0.000	0.000
380	A	920	ASP	-1	-0.782	-0.844	13.923	0.787	0.787	0.000	0.000	0.000	0.000
381	A	921	PRO	0	0.050	0.044	14.982	0.091	0.091	0.000	0.000	0.000	0.000
382	A	922	ARG	1	0.745	0.817	10.349	-1.061	-1.061	0.000	0.000	0.000	0.000
383	A	923	LEU	0	-0.095	-0.036	9.549	0.296	0.296	0.000	0.000	0.000	0.000
384	A	924	VAL	0	0.036	0.014	11.207	-0.147	-0.147	0.000	0.000	0.000	0.000
385	A	925	CYS	0	-0.039	-0.017	10.917	0.126	0.126	0.000	0.000	0.000	0.000
386	A	926	VAL	0	-0.011	-0.004	9.871	-0.048	-0.048	0.000	0.000	0.000	0.000
387	A	927	ALA	0	-0.017	0.002	12.826	0.053	0.053	0.000	0.000	0.000	0.000
388	A	928	THR	0	-0.013	-0.041	16.508	-0.076	-0.076	0.000	0.000	0.000	0.000
389	A	929	VAL	0	-0.010	0.011	19.335	0.055	0.055	0.000	0.000	0.000	0.000
390	A	930	ALA	0	0.017	0.005	23.018	-0.024	-0.024	0.000	0.000	0.000	0.000
391	A	931	ARG	1	0.799	0.862	24.911	0.172	0.172	0.000	0.000	0.000	0.000
392	A	932	VAL	0	0.046	0.032	28.054	0.005	0.005	0.000	0.000	0.000	0.000
393	A	933	VAL	0	-0.027	-0.018	30.369	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	934	GLY	0	0.037	0.021	33.697	0.014	0.014	0.000	0.000	0.000	0.000
395	A	935	ARG	1	0.769	0.849	32.859	0.017	0.017	0.000	0.000	0.000	0.000
396	A	936	LEU	0	-0.054	-0.011	30.207	0.007	0.007	0.000	0.000	0.000	0.000
397	A	937	LEU	0	0.013	0.015	25.422	-0.021	-0.021	0.000	0.000	0.000	0.000
398	A	938	LYS	1	0.900	0.967	25.737	0.205	0.205	0.000	0.000	0.000	0.000
399	A	939	VAL	0	0.009	-0.003	20.228	-0.039	-0.039	0.000	0.000	0.000	0.000
400	A	940	HIS	1	0.861	0.927	19.117	0.447	0.447	0.000	0.000	0.000	0.000
401	A	941	PHE	0	0.051	0.029	15.366	-0.063	-0.063	0.000	0.000	0.000	0.000
402	A	942	ASP	-1	-0.799	-0.894	13.841	-0.872	-0.872	0.000	0.000	0.000	0.000
403	A	943	GLY	0	-0.047	-0.039	13.851	-0.095	-0.095	0.000	0.000	0.000	0.000
404	A	944	TRP	0	-0.015	0.006	11.907	0.037	0.037	0.000	0.000	0.000	0.000
405	A	945	THR	0	-0.018	-0.021	17.149	-0.020	-0.020	0.000	0.000	0.000	0.000
406	A	946	ASP	-1	-0.883	-0.962	20.875	-0.301	-0.301	0.000	0.000	0.000	0.000
407	A	947	GLU	-1	-0.982	-0.985	22.718	-0.115	-0.115	0.000	0.000	0.000	0.000
408	A	948	TYR	0	-0.017	-0.006	18.801	0.041	0.041	0.000	0.000	0.000	0.000
409	A	949	ASP	-1	-0.802	-0.889	20.426	-0.258	-0.258	0.000	0.000	0.000	0.000
410	A	950	GLN	0	0.010	-0.009	19.677	0.075	0.075	0.000	0.000	0.000	0.000
411	A	951	TRP	0	-0.023	-0.022	23.743	-0.036	-0.036	0.000	0.000	0.000	0.000
412	A	952	LEU	0	-0.002	-0.007	22.142	0.028	0.028	0.000	0.000	0.000	0.000
413	A	953	ASP	-1	-0.732	-0.853	26.847	-0.043	-0.043	0.000	0.000	0.000	0.000
414	A	954	CYS	0	-0.032	-0.008	27.639	0.002	0.002	0.000	0.000	0.000	0.000
415	A	955	GLU	-1	-0.903	-0.962	27.924	-0.022	-0.022	0.000	0.000	0.000	0.000
416	A	956	SER	0	-0.050	-0.009	24.303	0.036	0.036	0.000	0.000	0.000	0.000
417	A	957	ALA	0	0.058	0.026	24.421	-0.013	-0.013	0.000	0.000	0.000	0.000
418	A	958	ASP	-1	-0.885	-0.943	20.560	0.244	0.244	0.000	0.000	0.000	0.000
419	A	959	ILE	0	-0.028	-0.009	19.667	-0.017	-0.017	0.000	0.000	0.000	0.000
420	A	960	TYR	0	-0.030	-0.037	17.222	0.075	0.075	0.000	0.000	0.000	0.000
421	A	961	PRO	0	0.033	0.041	18.392	-0.074	-0.074	0.000	0.000	0.000	0.000
422	A	962	VAL	0	0.034	0.008	13.402	0.017	0.017	0.000	0.000	0.000	0.000
423	A	963	GLY	0	-0.030	-0.029	12.420	0.000	0.000	0.000	0.000	0.000	0.000
424	A	964	TRP	0	0.022	0.020	13.488	0.158	0.158	0.000	0.000	0.000	0.000
425	A	965	CYS	0	-0.041	-0.015	10.101	0.176	0.176	0.000	0.000	0.000	0.000
426	A	966	VAL	0	-0.025	-0.003	8.581	0.214	0.214	0.000	0.000	0.000	0.000
427	A	967	LEU	0	-0.027	0.003	11.126	0.152	0.152	0.000	0.000	0.000	0.000
428	A	968	VAL	0	-0.052	-0.025	13.911	0.071	0.071	0.000	0.000	0.000	0.000
429	A	969	ASN	0	-0.051	-0.012	9.919	0.308	0.308	0.000	0.000	0.000	0.000
430	A	970	HIS	1	0.856	0.917	10.367	-0.937	-0.937	0.000	0.000	0.000	0.000
431	A	971	LYS	1	0.919	0.959	2.887	-10.014	-8.736	0.522	-0.639	-1.161	0.008
432	A	972	LEU	0	0.015	0.019	6.898	-0.365	-0.365	0.000	0.000	0.000	0.000
433	A	973	GLU	-1	-0.900	-0.960	6.677	1.465	1.465	0.000	0.000	0.000	0.000
434	A	974	GLY	0	0.012	-0.011	6.949	-0.284	-0.284	0.000	0.000	0.000	0.000
435	A	975	PRO	0	-0.006	0.000	8.076	0.290	0.290	0.000	0.000	0.000	0.000
436	A	976	PRO	0	0.012	0.033	9.033	-0.524	-0.524	0.000	0.000	0.000	0.000
437	A	977	ARG	1	0.857	0.913	4.483	4.044	4.117	-0.001	-0.002	-0.070	0.000
438	A	978	VAL	0	0.042	0.019	11.044	0.169	0.169	0.000	0.000	0.000	0.000
439	A	979	ALA	0	-0.009	0.002	14.727	-0.043	-0.043	0.000	0.000	0.000	0.000
440	A	980	HIS	0	0.003	0.008	16.277	-0.004	-0.004	0.000	0.000	0.000	0.000

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