FMO DATABASE

FMODB ID: QVQLY

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	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	440
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7803581.974534
FMO2-HF: Nuclear repulsion	7625921.921664
FMO2-HF: Total energy	-177660.05287
FMO2-MP2: Total energy	-178168.68883

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.
-9.035	-4.569	2.393	-2.535	-4.325	0.007

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 : -0.004 / 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	536	TYR	0	-0.030	-0.008	3.135	-5.937	-2.908	1.261	-1.729	-2.561	-0.003
4	A	537	ASP	-1	-0.826	-0.930	4.006	-2.661	-2.311	-0.001	-0.030	-0.320	0.000
5	A	538	TRP	0	-0.024	-0.041	5.586	-0.070	-0.070	0.000	0.000	0.000	0.000
6	A	539	LEU	0	0.021	0.029	8.003	0.313	0.313	0.000	0.000	0.000	0.000
7	A	540	PRO	0	-0.017	-0.007	7.713	0.460	0.460	0.000	0.000	0.000	0.000
8	A	541	ARG	1	0.757	0.861	10.497	1.463	1.463	0.000	0.000	0.000	0.000
9	A	542	LEU	0	0.006	-0.001	11.618	0.190	0.190	0.000	0.000	0.000	0.000
10	A	543	SER	0	-0.037	-0.023	12.627	0.159	0.159	0.000	0.000	0.000	0.000
11	A	544	LYS	1	0.888	0.964	14.604	1.245	1.245	0.000	0.000	0.000	0.000
12	A	545	GLU	-1	-0.866	-0.934	17.425	-0.547	-0.547	0.000	0.000	0.000	0.000
13	A	546	ASN	0	-0.066	-0.045	20.842	0.013	0.013	0.000	0.000	0.000	0.000
14	A	547	PHE	0	0.023	0.027	14.934	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	548	ASN	0	0.032	0.008	19.161	0.043	0.043	0.000	0.000	0.000	0.000
16	A	549	ALA	0	-0.017	0.011	17.806	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	550	ALA	0	0.074	0.032	19.678	0.036	0.036	0.000	0.000	0.000	0.000
18	A	551	PRO	0	-0.005	-0.006	21.037	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	552	VAL	0	0.032	-0.004	20.349	0.023	0.023	0.000	0.000	0.000	0.000
20	A	553	THR	0	0.015	-0.008	22.875	0.022	0.022	0.000	0.000	0.000	0.000
21	A	554	CYS	0	-0.088	-0.023	24.734	0.005	0.005	0.000	0.000	0.000	0.000
22	A	555	PHE	0	-0.013	-0.012	21.057	0.014	0.014	0.000	0.000	0.000	0.000
23	A	556	PRO	0	0.036	0.013	25.420	0.012	0.012	0.000	0.000	0.000	0.000
24	A	557	HIS	0	-0.012	0.006	22.354	0.002	0.002	0.000	0.000	0.000	0.000
25	A	558	ALA	0	-0.054	-0.016	21.658	0.035	0.035	0.000	0.000	0.000	0.000
26	A	559	PRO	0	0.020	0.002	20.174	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	560	GLY	0	0.046	0.016	22.142	-0.040	-0.040	0.000	0.000	0.000	0.000
28	A	561	CYS	0	-0.047	-0.001	24.262	-0.035	-0.035	0.000	0.000	0.000	0.000
29	A	562	GLU	-1	-0.881	-0.948	26.231	0.018	0.018	0.000	0.000	0.000	0.000
30	A	563	VAL	0	-0.018	-0.012	26.486	0.000	0.000	0.000	0.000	0.000	0.000
31	A	564	TRP	0	0.040	0.013	20.098	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	565	ASP	-1	-0.860	-0.913	26.799	-0.100	-0.100	0.000	0.000	0.000	0.000
33	A	566	ASN	0	-0.081	-0.057	28.552	0.008	0.008	0.000	0.000	0.000	0.000
34	A	567	LEU	0	-0.042	-0.029	23.122	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	568	GLY	0	-0.006	-0.024	26.994	0.007	0.007	0.000	0.000	0.000	0.000
36	A	569	VAL	0	0.007	0.006	25.287	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	570	GLY	0	-0.018	-0.005	27.348	0.023	0.023	0.000	0.000	0.000	0.000
38	A	571	MET	0	-0.111	-0.017	26.509	0.013	0.013	0.000	0.000	0.000	0.000
39	A	572	LYS	1	0.862	0.906	27.207	0.191	0.191	0.000	0.000	0.000	0.000
40	A	573	VAL	0	-0.005	0.008	22.681	0.023	0.023	0.000	0.000	0.000	0.000
41	A	574	GLU	-1	-0.746	-0.862	25.110	-0.102	-0.102	0.000	0.000	0.000	0.000
42	A	575	VAL	0	-0.013	-0.015	19.034	0.007	0.007	0.000	0.000	0.000	0.000
43	A	576	GLU	-1	-0.884	-0.940	15.772	-0.283	-0.283	0.000	0.000	0.000	0.000
44	A	577	ASN	0	-0.028	-0.016	19.703	-0.088	-0.088	0.000	0.000	0.000	0.000
45	A	578	THR	0	-0.016	-0.004	15.642	0.018	0.018	0.000	0.000	0.000	0.000
46	A	579	ASP	-1	-0.825	-0.909	18.652	-0.348	-0.348	0.000	0.000	0.000	0.000
47	A	580	CYS	0	-0.018	-0.008	21.606	0.019	0.019	0.000	0.000	0.000	0.000
48	A	581	ASP	-1	-0.827	-0.890	23.101	-0.146	-0.146	0.000	0.000	0.000	0.000
49	A	582	SER	0	-0.018	-0.017	23.938	0.003	0.003	0.000	0.000	0.000	0.000
50	A	583	ILE	0	-0.013	-0.017	26.244	0.017	0.017	0.000	0.000	0.000	0.000
51	A	584	GLU	-1	-0.794	-0.853	26.686	-0.035	-0.035	0.000	0.000	0.000	0.000
52	A	585	VAL	0	-0.013	-0.016	28.492	0.011	0.011	0.000	0.000	0.000	0.000
53	A	586	ILE	0	-0.011	0.018	25.261	0.002	0.002	0.000	0.000	0.000	0.000
54	A	587	GLN	0	0.003	0.002	28.501	0.009	0.009	0.000	0.000	0.000	0.000
55	A	588	PRO	0	0.035	0.000	27.731	0.008	0.008	0.000	0.000	0.000	0.000
56	A	589	GLY	0	-0.027	-0.007	26.213	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	590	GLN	0	-0.045	-0.019	25.427	0.020	0.020	0.000	0.000	0.000	0.000
58	A	591	THR	0	-0.045	-0.048	20.873	0.011	0.011	0.000	0.000	0.000	0.000
59	A	592	PRO	0	0.008	-0.013	19.988	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	593	THR	0	-0.013	0.003	19.443	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	594	SER	0	0.026	0.000	21.337	0.015	0.015	0.000	0.000	0.000	0.000
62	A	595	PHE	0	-0.018	-0.010	21.667	-0.029	-0.029	0.000	0.000	0.000	0.000
63	A	596	TRP	0	-0.020	-0.007	23.908	0.020	0.020	0.000	0.000	0.000	0.000
64	A	597	VAL	0	0.026	0.003	24.978	0.003	0.003	0.000	0.000	0.000	0.000
65	A	598	ALA	0	-0.029	-0.005	23.094	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	599	THR	0	-0.017	-0.009	25.066	0.040	0.040	0.000	0.000	0.000	0.000
67	A	600	ILE	0	0.016	0.008	22.353	-0.038	-0.038	0.000	0.000	0.000	0.000
68	A	601	LEU	0	0.007	0.001	23.032	0.040	0.040	0.000	0.000	0.000	0.000
69	A	602	GLU	-1	-0.866	-0.943	20.971	-0.570	-0.570	0.000	0.000	0.000	0.000
70	A	603	ILE	0	-0.014	-0.012	20.565	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	604	LYS	1	0.823	0.934	17.337	0.594	0.594	0.000	0.000	0.000	0.000
72	A	605	GLY	0	0.045	0.032	17.399	-0.065	-0.065	0.000	0.000	0.000	0.000
73	A	606	TYR	0	-0.019	-0.054	15.752	0.041	0.041	0.000	0.000	0.000	0.000
74	A	607	LYS	1	0.824	0.917	9.351	1.525	1.525	0.000	0.000	0.000	0.000
75	A	608	ALA	0	0.032	0.010	16.125	0.057	0.057	0.000	0.000	0.000	0.000
76	A	609	LEU	0	0.004	0.015	17.395	-0.064	-0.064	0.000	0.000	0.000	0.000
77	A	610	MET	0	-0.032	-0.018	18.816	0.105	0.105	0.000	0.000	0.000	0.000
78	A	611	SER	0	0.019	-0.012	20.679	-0.028	-0.028	0.000	0.000	0.000	0.000
79	A	612	TYR	0	-0.014	-0.032	19.650	0.037	0.037	0.000	0.000	0.000	0.000
80	A	613	GLU	-1	-0.715	-0.818	24.701	-0.232	-0.232	0.000	0.000	0.000	0.000
81	A	614	GLY	0	0.039	0.004	28.479	0.007	0.007	0.000	0.000	0.000	0.000
82	A	615	PHE	0	-0.005	-0.003	24.649	0.006	0.006	0.000	0.000	0.000	0.000
83	A	616	ASP	-1	-0.870	-0.915	28.567	-0.242	-0.242	0.000	0.000	0.000	0.000
84	A	617	THR	0	-0.058	-0.027	26.966	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	618	ASP	-1	-0.807	-0.903	23.578	-0.497	-0.497	0.000	0.000	0.000	0.000
86	A	619	SER	0	-0.029	-0.011	22.157	-0.049	-0.049	0.000	0.000	0.000	0.000
87	A	620	HIS	1	0.812	0.895	20.332	0.421	0.421	0.000	0.000	0.000	0.000
88	A	621	ASP	-1	-0.785	-0.862	20.078	-0.487	-0.487	0.000	0.000	0.000	0.000
89	A	622	PHE	0	-0.028	-0.017	15.453	-0.090	-0.090	0.000	0.000	0.000	0.000
90	A	623	TRP	0	0.029	0.018	13.306	0.086	0.086	0.000	0.000	0.000	0.000
91	A	624	VAL	0	-0.021	-0.003	13.565	-0.068	-0.068	0.000	0.000	0.000	0.000
92	A	625	ASN	0	0.032	0.010	9.872	-0.121	-0.121	0.000	0.000	0.000	0.000
93	A	626	LEU	0	0.073	0.035	14.127	0.088	0.088	0.000	0.000	0.000	0.000
94	A	627	CYS	0	-0.044	-0.019	17.020	0.030	0.030	0.000	0.000	0.000	0.000
95	A	628	ASN	0	-0.025	-0.006	13.180	-0.035	-0.035	0.000	0.000	0.000	0.000
96	A	629	ALA	0	0.011	0.018	14.299	0.045	0.045	0.000	0.000	0.000	0.000
97	A	630	GLU	-1	-0.762	-0.865	15.495	0.055	0.055	0.000	0.000	0.000	0.000
98	A	631	VAL	0	0.011	0.010	18.308	-0.038	-0.038	0.000	0.000	0.000	0.000
99	A	632	HIS	1	0.801	0.895	20.883	0.084	0.084	0.000	0.000	0.000	0.000
100	A	633	SER	0	0.025	0.006	24.587	-0.025	-0.025	0.000	0.000	0.000	0.000
101	A	634	VAL	0	0.039	0.006	28.024	0.005	0.005	0.000	0.000	0.000	0.000
102	A	635	GLY	0	-0.001	0.001	29.922	0.010	0.010	0.000	0.000	0.000	0.000
103	A	636	TRP	0	-0.042	-0.024	24.589	0.013	0.013	0.000	0.000	0.000	0.000
104	A	637	CYS	0	-0.013	-0.018	26.998	0.019	0.019	0.000	0.000	0.000	0.000
105	A	638	ALA	0	0.036	0.029	29.371	0.012	0.012	0.000	0.000	0.000	0.000
106	A	639	THR	0	-0.069	-0.035	32.400	0.010	0.010	0.000	0.000	0.000	0.000
107	A	640	ARG	1	0.844	0.918	28.109	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	641	GLY	0	-0.016	0.002	31.721	0.007	0.007	0.000	0.000	0.000	0.000
109	A	642	LYS	1	0.771	0.877	25.258	0.016	0.016	0.000	0.000	0.000	0.000
110	A	643	PRO	0	-0.029	-0.006	30.277	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	644	LEU	0	-0.016	-0.008	27.707	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	645	ILE	0	-0.011	-0.015	26.556	0.007	0.007	0.000	0.000	0.000	0.000
113	A	646	PRO	0	0.030	0.014	26.664	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	647	PRO	0	-0.024	-0.010	23.953	0.005	0.005	0.000	0.000	0.000	0.000
115	A	648	ARG	1	0.883	0.920	21.508	0.255	0.255	0.000	0.000	0.000	0.000
116	A	649	THR	0	-0.133	-0.060	24.643	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	650	ILE	0	-0.027	-0.010	27.307	0.010	0.010	0.000	0.000	0.000	0.000
118	A	651	GLU	-1	-0.830	-0.914	29.639	-0.155	-0.155	0.000	0.000	0.000	0.000
119	A	652	HIS	0	-0.072	-0.045	31.278	0.021	0.021	0.000	0.000	0.000	0.000
120	A	653	LYS	1	0.752	0.876	32.326	0.234	0.234	0.000	0.000	0.000	0.000
121	A	654	TYR	0	-0.018	-0.017	35.109	0.006	0.006	0.000	0.000	0.000	0.000
122	A	655	LYS	1	0.947	0.978	36.576	0.092	0.092	0.000	0.000	0.000	0.000
123	A	656	ASP	-1	-0.829	-0.927	37.513	-0.086	-0.086	0.000	0.000	0.000	0.000
124	A	657	TRP	0	-0.007	-0.006	31.873	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	658	LYS	1	0.887	0.935	36.278	0.073	0.073	0.000	0.000	0.000	0.000
126	A	659	ASP	-1	-0.850	-0.917	38.409	-0.093	-0.093	0.000	0.000	0.000	0.000
127	A	660	PHE	0	0.008	0.012	31.832	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	661	LEU	0	0.013	0.006	31.465	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	662	VAL	0	0.006	0.004	35.185	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	663	GLY	0	-0.007	0.014	38.243	0.001	0.001	0.000	0.000	0.000	0.000
131	A	664	ARG	1	0.780	0.863	30.356	0.219	0.219	0.000	0.000	0.000	0.000
132	A	665	LEU	0	-0.013	-0.017	31.047	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	666	SER	0	-0.029	-0.023	34.811	0.010	0.010	0.000	0.000	0.000	0.000
134	A	667	GLY	0	-0.042	-0.017	38.340	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	668	ALA	0	-0.022	0.004	33.226	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	669	ARG	1	0.893	0.959	30.826	0.152	0.152	0.000	0.000	0.000	0.000
137	A	670	THR	0	0.029	-0.006	28.868	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	671	LEU	0	0.004	0.007	24.125	0.006	0.006	0.000	0.000	0.000	0.000
139	A	672	PRO	0	0.036	0.045	28.752	0.010	0.010	0.000	0.000	0.000	0.000
140	A	673	SER	0	0.021	-0.018	29.426	0.004	0.004	0.000	0.000	0.000	0.000
141	A	674	ASN	0	-0.013	0.002	29.868	0.001	0.001	0.000	0.000	0.000	0.000
142	A	675	PHE	0	0.021	0.017	22.805	0.017	0.017	0.000	0.000	0.000	0.000
143	A	676	TYR	0	0.052	-0.004	20.639	0.015	0.015	0.000	0.000	0.000	0.000
144	A	677	ASN	0	-0.018	-0.006	24.915	0.014	0.014	0.000	0.000	0.000	0.000
145	A	678	LYS	1	0.861	0.920	27.662	-0.051	-0.051	0.000	0.000	0.000	0.000
146	A	679	ILE	0	0.027	0.027	21.089	0.013	0.013	0.000	0.000	0.000	0.000
147	A	680	ASN	0	-0.006	0.005	23.384	0.050	0.050	0.000	0.000	0.000	0.000
148	A	681	ASP	-1	-0.815	-0.893	24.382	0.150	0.150	0.000	0.000	0.000	0.000
149	A	682	SER	0	-0.043	-0.015	24.424	0.010	0.010	0.000	0.000	0.000	0.000
150	A	683	LEU	0	0.005	-0.011	19.429	0.008	0.008	0.000	0.000	0.000	0.000
151	A	684	GLN	0	-0.076	-0.030	22.435	0.074	0.074	0.000	0.000	0.000	0.000
152	A	685	SER	0	-0.060	-0.053	23.372	-0.015	-0.015	0.000	0.000	0.000	0.000
153	A	686	ARG	1	0.793	0.859	25.259	-0.196	-0.196	0.000	0.000	0.000	0.000
154	A	687	PHE	0	-0.023	-0.001	26.193	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	688	ARG	1	0.852	0.906	26.571	-0.258	-0.258	0.000	0.000	0.000	0.000
156	A	689	LEU	0	-0.038	-0.038	22.225	0.006	0.006	0.000	0.000	0.000	0.000
157	A	690	GLY	0	0.014	0.000	26.302	-0.024	-0.024	0.000	0.000	0.000	0.000
158	A	691	LEU	0	-0.034	0.004	28.877	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	692	ASN	0	-0.009	-0.021	29.615	0.033	0.033	0.000	0.000	0.000	0.000
160	A	693	LEU	0	0.008	-0.006	27.709	-0.017	-0.017	0.000	0.000	0.000	0.000
161	A	694	GLU	-1	-0.701	-0.822	31.617	0.184	0.184	0.000	0.000	0.000	0.000
162	A	695	CYS	0	-0.032	-0.011	27.910	0.004	0.004	0.000	0.000	0.000	0.000
163	A	696	VAL	0	0.021	0.017	28.934	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	697	ASP	-1	-0.776	-0.865	28.117	0.275	0.275	0.000	0.000	0.000	0.000
165	A	698	LYS	1	0.831	0.900	21.410	-0.472	-0.472	0.000	0.000	0.000	0.000
166	A	699	ASP	-1	-0.900	-0.948	26.279	0.305	0.305	0.000	0.000	0.000	0.000
167	A	700	ARG	1	0.862	0.930	28.539	-0.178	-0.178	0.000	0.000	0.000	0.000
168	A	701	ILE	0	0.051	0.026	28.959	0.000	0.000	0.000	0.000	0.000	0.000
169	A	702	SER	0	-0.035	0.008	31.599	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	703	GLN	0	-0.102	-0.067	33.218	-0.021	-0.021	0.000	0.000	0.000	0.000
171	A	704	VAL	0	-0.036	-0.009	32.597	0.010	0.010	0.000	0.000	0.000	0.000
172	A	705	ARG	1	0.858	0.913	30.020	-0.262	-0.262	0.000	0.000	0.000	0.000
173	A	706	LEU	0	-0.027	0.004	31.414	0.010	0.010	0.000	0.000	0.000	0.000
174	A	707	ALA	0	0.015	-0.003	27.181	0.015	0.015	0.000	0.000	0.000	0.000
175	A	708	THR	0	0.015	0.014	26.964	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	709	VAL	0	0.002	0.020	23.825	0.044	0.044	0.000	0.000	0.000	0.000
177	A	710	THR	0	-0.017	-0.010	22.118	0.019	0.019	0.000	0.000	0.000	0.000
178	A	711	LYS	1	0.919	0.951	14.527	-1.127	-1.127	0.000	0.000	0.000	0.000
179	A	712	ILE	0	0.030	0.027	19.518	-0.025	-0.025	0.000	0.000	0.000	0.000
180	A	713	VAL	0	-0.037	-0.020	13.291	0.073	0.073	0.000	0.000	0.000	0.000
181	A	714	GLY	0	0.047	0.030	16.768	-0.032	-0.032	0.000	0.000	0.000	0.000
182	A	715	LYS	1	0.848	0.921	18.015	-0.265	-0.265	0.000	0.000	0.000	0.000
183	A	716	ARG	1	0.807	0.898	16.334	-0.509	-0.509	0.000	0.000	0.000	0.000
184	A	717	LEU	0	0.002	-0.013	19.290	0.086	0.086	0.000	0.000	0.000	0.000
185	A	718	PHE	0	-0.022	-0.021	17.651	0.014	0.014	0.000	0.000	0.000	0.000
186	A	719	LEU	0	-0.009	-0.001	20.486	-0.025	-0.025	0.000	0.000	0.000	0.000
187	A	720	ARG	1	0.847	0.904	19.365	-0.616	-0.616	0.000	0.000	0.000	0.000
188	A	721	TYR	0	0.038	0.008	24.799	-0.024	-0.024	0.000	0.000	0.000	0.000
189	A	722	PHE	0	-0.022	-0.013	27.861	0.015	0.015	0.000	0.000	0.000	0.000
190	A	723	ASP	-1	-0.966	-0.993	30.860	0.232	0.232	0.000	0.000	0.000	0.000
191	A	724	SER	0	-0.053	-0.014	28.012	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	725	ASP	-1	-0.892	-0.944	24.568	0.446	0.446	0.000	0.000	0.000	0.000
193	A	726	ASP	-1	-0.748	-0.844	22.046	0.557	0.557	0.000	0.000	0.000	0.000
194	A	727	GLY	0	-0.037	-0.044	22.295	-0.020	-0.020	0.000	0.000	0.000	0.000
195	A	728	PHE	0	-0.023	-0.008	19.682	0.029	0.029	0.000	0.000	0.000	0.000
196	A	729	TRP	0	-0.029	-0.007	14.544	0.043	0.043	0.000	0.000	0.000	0.000
197	A	730	CYS	0	0.016	0.013	19.229	-0.063	-0.063	0.000	0.000	0.000	0.000
198	A	731	HIS	0	0.074	0.050	20.501	0.018	0.018	0.000	0.000	0.000	0.000
199	A	732	GLU	-1	-0.750	-0.850	22.525	0.237	0.237	0.000	0.000	0.000	0.000
200	A	733	ASP	-1	-0.805	-0.897	25.488	0.127	0.127	0.000	0.000	0.000	0.000
201	A	734	SER	0	-0.044	-0.010	25.026	-0.035	-0.035	0.000	0.000	0.000	0.000
202	A	735	PRO	0	0.056	0.021	27.096	0.004	0.004	0.000	0.000	0.000	0.000
203	A	736	ILE	0	-0.023	-0.014	25.239	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	737	ILE	0	-0.011	0.000	26.690	0.017	0.017	0.000	0.000	0.000	0.000
205	A	738	HIS	1	0.856	0.923	29.868	-0.182	-0.182	0.000	0.000	0.000	0.000
206	A	739	PRO	0	0.027	0.026	33.261	0.015	0.015	0.000	0.000	0.000	0.000
207	A	740	VAL	0	-0.012	-0.009	35.348	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	741	GLY	0	0.019	0.006	37.247	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	742	TRP	0	-0.021	0.002	36.417	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	743	ALA	0	0.021	-0.002	37.663	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	744	THR	0	0.023	0.004	39.507	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	745	THR	0	-0.058	-0.024	42.506	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	746	VAL	0	-0.047	-0.031	40.192	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	747	GLY	0	-0.003	-0.011	42.841	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	748	HIS	0	-0.043	-0.022	35.415	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	749	ASN	0	-0.029	-0.014	38.198	0.000	0.000	0.000	0.000	0.000	0.000
217	A	750	LEU	0	0.022	0.009	36.365	0.009	0.009	0.000	0.000	0.000	0.000
218	A	751	ALA	0	-0.006	0.014	34.856	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	752	ALA	0	0.015	-0.016	35.214	0.014	0.014	0.000	0.000	0.000	0.000
220	A	753	PRO	0	0.033	0.013	34.963	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	754	GLN	0	0.027	-0.004	37.813	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	755	ASP	-1	-0.886	-0.931	40.544	0.173	0.173	0.000	0.000	0.000	0.000
223	A	756	TYR	0	-0.014	-0.048	37.362	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	757	LEU	0	-0.029	-0.020	39.852	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	758	GLU	-1	-0.939	-0.969	42.428	0.134	0.134	0.000	0.000	0.000	0.000
226	A	759	ARG	1	0.777	0.868	39.048	-0.182	-0.182	0.000	0.000	0.000	0.000
227	A	760	MET	0	-0.090	-0.026	40.543	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	761	LEU	0	-0.033	-0.010	44.246	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	762	ALA	0	-0.043	-0.001	47.679	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	770	VAL	0	-0.047	-0.037	40.730	0.000	0.000	0.000	0.000	0.000	0.000
231	A	771	HIS	0	-0.020	-0.019	39.164	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	772	GLU	-1	-0.884	-0.949	37.804	0.187	0.187	0.000	0.000	0.000	0.000
233	A	773	ASP	-1	-0.867	-0.913	33.549	0.275	0.275	0.000	0.000	0.000	0.000
234	A	774	ASP	-1	-0.737	-0.831	33.940	0.203	0.203	0.000	0.000	0.000	0.000
235	A	775	ALA	0	-0.007	0.009	32.007	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	776	THR	0	0.016	-0.007	34.011	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	777	ILE	0	0.045	-0.009	35.490	0.008	0.008	0.000	0.000	0.000	0.000
238	A	778	GLU	-1	-0.884	-0.936	36.374	0.112	0.112	0.000	0.000	0.000	0.000
239	A	779	LEU	0	-0.071	-0.014	31.542	0.001	0.001	0.000	0.000	0.000	0.000
240	A	780	PHE	0	-0.021	-0.013	30.680	0.016	0.016	0.000	0.000	0.000	0.000
241	A	781	LYS	1	0.905	0.963	28.841	-0.106	-0.106	0.000	0.000	0.000	0.000
242	A	782	MET	0	-0.013	0.005	32.877	0.005	0.005	0.000	0.000	0.000	0.000
243	A	783	ASN	0	-0.089	-0.049	35.674	0.002	0.002	0.000	0.000	0.000	0.000
244	A	784	PHE	0	-0.028	-0.019	37.309	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	785	THR	0	0.004	-0.008	40.037	0.008	0.008	0.000	0.000	0.000	0.000
246	A	786	PHE	0	0.036	-0.021	39.909	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	787	ASP	-1	-0.895	-0.935	44.588	0.063	0.063	0.000	0.000	0.000	0.000
248	A	788	GLU	-1	-0.875	-0.916	44.034	0.042	0.042	0.000	0.000	0.000	0.000
249	A	789	TYR	0	-0.119	-0.078	43.619	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	790	TYR	0	0.029	0.012	48.590	0.000	0.000	0.000	0.000	0.000	0.000
251	A	791	SER	0	0.047	0.012	49.803	0.002	0.002	0.000	0.000	0.000	0.000
252	A	792	ASP	-1	-0.907	-0.959	49.959	0.063	0.063	0.000	0.000	0.000	0.000
253	A	793	GLY	0	0.028	0.013	47.740	0.003	0.003	0.000	0.000	0.000	0.000
254	A	794	LYS	1	0.880	0.947	48.111	-0.045	-0.045	0.000	0.000	0.000	0.000
255	A	795	THR	0	0.046	0.023	46.448	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	796	ASN	0	-0.071	-0.050	49.782	0.002	0.002	0.000	0.000	0.000	0.000
257	A	797	SER	0	-0.003	-0.020	46.618	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	798	PHE	0	0.030	0.003	43.124	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	799	VAL	0	-0.005	-0.020	47.236	0.003	0.003	0.000	0.000	0.000	0.000
260	A	800	GLU	-1	-0.799	-0.903	47.030	0.050	0.050	0.000	0.000	0.000	0.000
261	A	801	GLY	0	-0.033	-0.017	46.808	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	802	MET	0	-0.093	-0.002	46.556	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	803	LYS	1	0.844	0.913	43.872	-0.016	-0.016	0.000	0.000	0.000	0.000
264	A	804	LEU	0	-0.057	-0.028	39.504	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	805	GLU	-1	-0.717	-0.840	37.621	-0.029	-0.029	0.000	0.000	0.000	0.000
266	A	806	ALA	0	0.014	0.006	35.007	0.003	0.003	0.000	0.000	0.000	0.000
267	A	807	VAL	0	0.001	0.007	28.537	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	808	ASP	-1	-0.756	-0.858	30.129	0.080	0.080	0.000	0.000	0.000	0.000
269	A	809	PRO	0	-0.011	-0.003	28.380	0.001	0.001	0.000	0.000	0.000	0.000
270	A	810	LEU	0	-0.017	-0.013	26.738	0.024	0.024	0.000	0.000	0.000	0.000
271	A	811	ASN	0	0.024	0.015	25.643	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	812	LEU	0	0.064	0.038	23.722	-0.020	-0.020	0.000	0.000	0.000	0.000
273	A	813	SER	0	-0.024	0.006	24.788	-0.024	-0.024	0.000	0.000	0.000	0.000
274	A	814	SER	0	-0.079	-0.057	26.502	-0.015	-0.015	0.000	0.000	0.000	0.000
275	A	815	ILE	0	0.010	0.005	30.083	0.012	0.012	0.000	0.000	0.000	0.000
276	A	816	CYS	0	-0.043	-0.020	33.129	-0.010	-0.010	0.000	0.000	0.000	0.000
277	A	817	PRO	0	0.001	0.001	35.962	0.004	0.004	0.000	0.000	0.000	0.000
278	A	818	ALA	0	0.023	0.019	37.717	0.005	0.005	0.000	0.000	0.000	0.000
279	A	819	THR	0	-0.027	-0.023	39.779	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	820	VAL	0	0.011	0.005	41.603	0.007	0.007	0.000	0.000	0.000	0.000
281	A	821	MET	0	-0.042	-0.015	41.384	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	822	ALA	0	0.004	-0.011	43.373	0.000	0.000	0.000	0.000	0.000	0.000
283	A	823	VAL	0	-0.056	-0.017	43.413	0.003	0.003	0.000	0.000	0.000	0.000
284	A	824	LEU	0	-0.066	-0.021	40.540	0.002	0.002	0.000	0.000	0.000	0.000
285	A	825	LYS	1	0.898	0.964	44.469	-0.083	-0.083	0.000	0.000	0.000	0.000
286	A	826	PHE	0	-0.015	-0.027	43.145	0.004	0.004	0.000	0.000	0.000	0.000
287	A	827	GLY	0	0.041	0.028	42.804	0.001	0.001	0.000	0.000	0.000	0.000
288	A	828	TYR	0	-0.036	-0.005	36.495	0.001	0.001	0.000	0.000	0.000	0.000
289	A	829	MET	0	0.003	0.010	39.818	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	830	MET	0	-0.024	0.016	36.834	0.006	0.006	0.000	0.000	0.000	0.000
291	A	831	ILE	0	0.007	-0.004	36.264	-0.009	-0.009	0.000	0.000	0.000	0.000
292	A	832	ARG	1	0.845	0.893	37.561	-0.052	-0.052	0.000	0.000	0.000	0.000
293	A	833	ILE	0	0.024	0.017	33.302	-0.009	-0.009	0.000	0.000	0.000	0.000
294	A	834	ASP	-1	-0.723	-0.824	36.729	0.026	0.026	0.000	0.000	0.000	0.000
295	A	835	SER	0	0.011	0.004	34.045	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	836	TYR	0	-0.099	-0.053	31.431	0.002	0.002	0.000	0.000	0.000	0.000
297	A	837	GLN	0	0.007	-0.004	36.327	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	838	PRO	0	-0.020	-0.014	38.388	0.005	0.005	0.000	0.000	0.000	0.000
299	A	839	ASP	-1	-0.772	-0.877	38.410	0.096	0.096	0.000	0.000	0.000	0.000
300	A	840	ALA	0	-0.051	-0.017	41.065	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	841	SER	0	-0.105	-0.066	39.537	0.004	0.004	0.000	0.000	0.000	0.000
302	A	842	GLY	0	0.063	0.030	39.923	0.002	0.002	0.000	0.000	0.000	0.000
303	A	843	SER	0	-0.126	-0.059	35.802	0.008	0.008	0.000	0.000	0.000	0.000
304	A	844	ASP	-1	-0.746	-0.880	34.114	0.096	0.096	0.000	0.000	0.000	0.000
305	A	845	TRP	0	-0.027	-0.006	34.893	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	846	PHE	0	0.051	0.010	30.329	0.012	0.012	0.000	0.000	0.000	0.000
307	A	847	CYS	0	-0.033	-0.004	34.688	-0.012	-0.012	0.000	0.000	0.000	0.000
308	A	848	TYR	0	0.005	-0.008	31.525	0.008	0.008	0.000	0.000	0.000	0.000
309	A	849	HIS	0	0.037	0.002	36.185	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	850	GLU	-1	-0.790	-0.858	38.227	0.039	0.039	0.000	0.000	0.000	0.000
311	A	851	LYS	1	0.851	0.928	39.447	-0.053	-0.053	0.000	0.000	0.000	0.000
312	A	852	SER	0	-0.026	0.010	34.319	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	853	PRO	0	0.028	0.015	32.115	-0.008	-0.008	0.000	0.000	0.000	0.000
314	A	854	CYS	0	-0.038	-0.020	29.811	-0.016	-0.016	0.000	0.000	0.000	0.000
315	A	855	ILE	0	0.008	0.030	33.250	0.002	0.002	0.000	0.000	0.000	0.000
316	A	856	PHE	0	-0.019	-0.035	32.925	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	857	PRO	0	0.019	0.025	39.053	0.004	0.004	0.000	0.000	0.000	0.000
318	A	858	ALA	0	0.034	0.006	41.632	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	859	GLY	0	-0.032	-0.019	42.260	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	860	PHE	0	-0.006	0.002	34.973	-0.008	-0.008	0.000	0.000	0.000	0.000
321	A	861	CYS	0	0.012	-0.006	36.428	-0.010	-0.010	0.000	0.000	0.000	0.000
322	A	862	SER	0	-0.031	-0.012	38.335	-0.009	-0.009	0.000	0.000	0.000	0.000
323	A	863	VAL	0	-0.047	-0.023	41.515	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	864	ASN	0	-0.043	-0.021	37.399	-0.011	-0.011	0.000	0.000	0.000	0.000
325	A	865	ASN	0	-0.021	-0.001	37.155	-0.007	-0.007	0.000	0.000	0.000	0.000
326	A	866	ILE	0	0.014	0.026	33.117	-0.015	-0.015	0.000	0.000	0.000	0.000
327	A	867	SER	0	-0.022	-0.012	33.835	0.003	0.003	0.000	0.000	0.000	0.000
328	A	868	VAL	0	0.002	0.011	34.284	0.001	0.001	0.000	0.000	0.000	0.000
329	A	869	THR	0	-0.024	0.000	33.067	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	870	PRO	0	0.000	0.001	35.409	0.006	0.006	0.000	0.000	0.000	0.000
331	A	871	PRO	0	0.036	0.017	37.952	0.005	0.005	0.000	0.000	0.000	0.000
332	A	872	ASN	0	0.032	0.004	39.572	-0.005	-0.005	0.000	0.000	0.000	0.000
333	A	873	GLY	0	-0.034	-0.012	40.586	0.001	0.001	0.000	0.000	0.000	0.000
334	A	874	TYR	0	-0.126	-0.086	41.741	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	875	ASP	-1	-0.796	-0.884	40.769	-0.052	-0.052	0.000	0.000	0.000	0.000
336	A	876	SER	0	0.046	0.005	37.977	0.000	0.000	0.000	0.000	0.000	0.000
337	A	877	ARG	1	0.771	0.870	40.474	0.052	0.052	0.000	0.000	0.000	0.000
338	A	878	THR	0	-0.011	-0.017	43.939	0.000	0.000	0.000	0.000	0.000	0.000
339	A	879	PHE	0	0.009	0.030	42.066	0.004	0.004	0.000	0.000	0.000	0.000
340	A	880	THR	0	0.015	0.006	44.543	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	881	TRP	0	0.036	-0.012	41.543	0.004	0.004	0.000	0.000	0.000	0.000
342	A	882	GLU	-1	-0.819	-0.881	46.629	-0.013	-0.013	0.000	0.000	0.000	0.000
343	A	883	GLY	0	-0.021	-0.017	49.741	0.003	0.003	0.000	0.000	0.000	0.000
344	A	884	TYR	0	-0.006	-0.033	43.043	0.003	0.003	0.000	0.000	0.000	0.000
345	A	885	LEU	0	0.000	-0.001	47.992	0.004	0.004	0.000	0.000	0.000	0.000
346	A	886	ARG	1	0.794	0.877	50.108	0.018	0.018	0.000	0.000	0.000	0.000
347	A	887	ASP	-1	-0.865	-0.892	49.753	-0.006	-0.006	0.000	0.000	0.000	0.000
348	A	888	THR	0	-0.090	-0.058	47.176	0.003	0.003	0.000	0.000	0.000	0.000
349	A	889	GLY	0	-0.021	0.005	50.653	0.003	0.003	0.000	0.000	0.000	0.000
350	A	890	ALA	0	-0.024	0.000	49.137	0.003	0.003	0.000	0.000	0.000	0.000
351	A	891	VAL	0	0.000	-0.010	50.530	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	892	ALA	0	0.000	0.001	46.999	0.003	0.003	0.000	0.000	0.000	0.000
353	A	893	ALA	0	0.015	0.009	45.191	0.000	0.000	0.000	0.000	0.000	0.000
354	A	894	GLY	0	0.010	-0.003	46.924	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	895	GLN	0	0.057	-0.004	44.723	0.003	0.003	0.000	0.000	0.000	0.000
356	A	896	HIS	0	0.004	0.013	46.256	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	897	LEU	0	-0.040	-0.010	46.118	0.002	0.002	0.000	0.000	0.000	0.000
358	A	898	PHE	0	-0.005	0.002	40.565	0.004	0.004	0.000	0.000	0.000	0.000
359	A	899	HIS	0	-0.016	-0.005	42.049	-0.006	-0.006	0.000	0.000	0.000	0.000
360	A	900	ARG	1	0.836	0.913	34.480	0.016	0.016	0.000	0.000	0.000	0.000
361	A	901	ILE	0	0.036	0.026	38.858	-0.005	-0.005	0.000	0.000	0.000	0.000
362	A	902	ILE	0	-0.044	-0.046	36.109	0.002	0.002	0.000	0.000	0.000	0.000
363	A	903	PRO	0	0.001	0.018	33.699	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	904	ASP	-1	-0.905	-0.950	34.869	-0.093	-0.093	0.000	0.000	0.000	0.000
365	A	905	HIS	0	-0.027	-0.032	29.918	-0.013	-0.013	0.000	0.000	0.000	0.000
366	A	906	GLY	0	0.056	0.032	29.345	-0.006	-0.006	0.000	0.000	0.000	0.000
367	A	907	PHE	0	-0.012	-0.013	23.304	-0.034	-0.034	0.000	0.000	0.000	0.000
368	A	908	GLU	-1	-0.924	-0.983	26.274	-0.244	-0.244	0.000	0.000	0.000	0.000
369	A	909	VAL	0	-0.041	-0.040	25.528	-0.022	-0.022	0.000	0.000	0.000	0.000
370	A	910	GLY	0	-0.012	-0.003	23.068	-0.009	-0.009	0.000	0.000	0.000	0.000
371	A	911	MET	0	-0.066	0.020	21.449	-0.052	-0.052	0.000	0.000	0.000	0.000
372	A	912	SER	0	-0.018	-0.028	16.097	-0.041	-0.041	0.000	0.000	0.000	0.000
373	A	913	LEU	0	-0.028	-0.024	17.206	0.030	0.030	0.000	0.000	0.000	0.000
374	A	914	GLU	-1	-0.724	-0.851	12.782	-0.406	-0.406	0.000	0.000	0.000	0.000
375	A	915	CYS	0	-0.016	-0.008	15.637	0.059	0.059	0.000	0.000	0.000	0.000
376	A	916	ALA	0	0.014	0.014	15.449	0.037	0.037	0.000	0.000	0.000	0.000
377	A	917	ASP	-1	-0.823	-0.906	15.104	0.160	0.160	0.000	0.000	0.000	0.000
378	A	918	LEU	0	-0.014	-0.030	16.851	0.074	0.074	0.000	0.000	0.000	0.000
379	A	919	MET	0	-0.019	0.006	19.163	0.012	0.012	0.000	0.000	0.000	0.000
380	A	920	ASP	-1	-0.795	-0.854	14.092	0.873	0.873	0.000	0.000	0.000	0.000
381	A	921	PRO	0	0.046	0.037	14.923	0.100	0.100	0.000	0.000	0.000	0.000
382	A	922	ARG	1	0.753	0.824	10.438	-1.124	-1.124	0.000	0.000	0.000	0.000
383	A	923	LEU	0	-0.093	-0.041	9.477	0.308	0.308	0.000	0.000	0.000	0.000
384	A	924	VAL	0	0.029	0.011	11.157	-0.154	-0.154	0.000	0.000	0.000	0.000
385	A	925	CYS	0	-0.038	-0.015	10.866	0.148	0.148	0.000	0.000	0.000	0.000
386	A	926	VAL	0	0.001	-0.001	10.213	-0.057	-0.057	0.000	0.000	0.000	0.000
387	A	927	ALA	0	-0.026	-0.006	13.169	0.057	0.057	0.000	0.000	0.000	0.000
388	A	928	THR	0	-0.008	-0.038	16.874	-0.080	-0.080	0.000	0.000	0.000	0.000
389	A	929	VAL	0	-0.015	0.010	19.707	0.055	0.055	0.000	0.000	0.000	0.000
390	A	930	ALA	0	0.017	0.007	23.355	-0.026	-0.026	0.000	0.000	0.000	0.000
391	A	931	ARG	1	0.799	0.855	25.352	0.145	0.145	0.000	0.000	0.000	0.000
392	A	932	VAL	0	0.040	0.028	28.395	0.006	0.006	0.000	0.000	0.000	0.000
393	A	933	VAL	0	-0.024	-0.017	30.681	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	934	GLY	0	0.040	0.028	34.015	0.014	0.014	0.000	0.000	0.000	0.000
395	A	935	ARG	1	0.719	0.819	32.742	0.002	0.002	0.000	0.000	0.000	0.000
396	A	936	LEU	0	-0.038	-0.004	30.477	0.008	0.008	0.000	0.000	0.000	0.000
397	A	937	LEU	0	0.009	0.015	25.723	-0.021	-0.021	0.000	0.000	0.000	0.000
398	A	938	LYS	1	0.787	0.898	25.550	0.204	0.204	0.000	0.000	0.000	0.000
399	A	939	VAL	0	-0.001	-0.012	20.203	-0.039	-0.039	0.000	0.000	0.000	0.000
400	A	940	HIS	1	0.865	0.940	19.059	0.379	0.379	0.000	0.000	0.000	0.000
401	A	941	PHE	0	0.056	0.028	15.566	-0.063	-0.063	0.000	0.000	0.000	0.000
402	A	942	ASP	-1	-0.755	-0.852	14.213	-0.807	-0.807	0.000	0.000	0.000	0.000
403	A	943	GLY	0	-0.042	-0.034	14.163	-0.073	-0.073	0.000	0.000	0.000	0.000
404	A	944	TRP	0	-0.020	0.003	11.785	0.039	0.039	0.000	0.000	0.000	0.000
405	A	945	THR	0	-0.033	-0.060	17.412	-0.028	-0.028	0.000	0.000	0.000	0.000
406	A	946	ASP	-1	-0.840	-0.946	20.840	-0.236	-0.236	0.000	0.000	0.000	0.000
407	A	947	GLU	-1	-0.928	-0.925	22.595	-0.096	-0.096	0.000	0.000	0.000	0.000
408	A	948	TYR	0	-0.013	-0.003	18.510	0.038	0.038	0.000	0.000	0.000	0.000
409	A	949	ASP	-1	-0.775	-0.866	20.380	-0.214	-0.214	0.000	0.000	0.000	0.000
410	A	950	GLN	0	0.001	-0.015	19.488	0.073	0.073	0.000	0.000	0.000	0.000
411	A	951	TRP	0	-0.029	-0.021	23.694	-0.038	-0.038	0.000	0.000	0.000	0.000
412	A	952	LEU	0	-0.014	-0.010	22.128	0.029	0.029	0.000	0.000	0.000	0.000
413	A	953	ASP	-1	-0.735	-0.852	26.795	-0.029	-0.029	0.000	0.000	0.000	0.000
414	A	954	CYS	0	-0.021	0.002	27.589	0.003	0.003	0.000	0.000	0.000	0.000
415	A	955	GLU	-1	-0.826	-0.916	27.978	-0.012	-0.012	0.000	0.000	0.000	0.000
416	A	956	SER	0	-0.041	-0.009	24.334	0.037	0.037	0.000	0.000	0.000	0.000
417	A	957	ALA	0	0.046	0.022	24.421	-0.013	-0.013	0.000	0.000	0.000	0.000
418	A	958	ASP	-1	-0.841	-0.899	20.576	0.305	0.305	0.000	0.000	0.000	0.000
419	A	959	ILE	0	-0.025	0.001	19.615	-0.009	-0.009	0.000	0.000	0.000	0.000
420	A	960	TYR	0	-0.025	-0.043	16.927	0.073	0.073	0.000	0.000	0.000	0.000
421	A	961	PRO	0	0.037	0.042	18.385	-0.068	-0.068	0.000	0.000	0.000	0.000
422	A	962	VAL	0	0.022	0.004	13.417	0.019	0.019	0.000	0.000	0.000	0.000
423	A	963	GLY	0	-0.015	-0.021	12.299	-0.011	-0.011	0.000	0.000	0.000	0.000
424	A	964	TRP	0	0.027	0.013	13.366	0.151	0.151	0.000	0.000	0.000	0.000
425	A	965	CYS	0	-0.049	-0.019	10.132	0.197	0.197	0.000	0.000	0.000	0.000
426	A	966	VAL	0	-0.021	-0.005	8.240	0.235	0.235	0.000	0.000	0.000	0.000
427	A	967	LEU	0	-0.035	-0.001	10.675	0.156	0.156	0.000	0.000	0.000	0.000
428	A	968	VAL	0	-0.042	-0.023	14.001	0.072	0.072	0.000	0.000	0.000	0.000
429	A	969	ASN	0	-0.057	-0.015	9.880	0.339	0.339	0.000	0.000	0.000	0.000
430	A	970	HIS	1	0.856	0.929	10.542	-0.992	-0.992	0.000	0.000	0.000	0.000
431	A	971	LYS	1	0.804	0.883	2.699	-7.796	-6.764	1.134	-0.775	-1.391	0.010
432	A	972	LEU	0	0.002	0.006	6.895	-0.438	-0.438	0.000	0.000	0.000	0.000
433	A	973	GLU	-1	-0.805	-0.892	6.336	2.004	2.004	0.000	0.000	0.000	0.000
434	A	974	GLY	0	0.022	-0.006	7.218	-0.283	-0.283	0.000	0.000	0.000	0.000
435	A	975	PRO	0	-0.004	0.000	8.318	0.267	0.267	0.000	0.000	0.000	0.000
436	A	976	PRO	0	0.008	0.028	9.402	-0.440	-0.440	0.000	0.000	0.000	0.000
437	A	977	ARG	1	0.862	0.916	4.706	3.362	3.417	-0.001	-0.001	-0.053	0.000
438	A	978	VAL	0	0.035	0.016	11.466	0.150	0.150	0.000	0.000	0.000	0.000
439	A	979	ALA	0	-0.007	0.003	15.125	-0.042	-0.042	0.000	0.000	0.000	0.000
440	A	980	HIS	0	0.005	0.009	16.727	-0.002	-0.002	0.000	0.000	0.000	0.000

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