FMO DATABASE

FMODB ID: LL2N9

Calculation Name: 4C5E-A-Xray309

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	443
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-7825849.680784
FMO2-HF: Nuclear repulsion	7647868.889423
FMO2-HF: Total energy	-177980.79136
FMO2-MP2: Total energy	-178490.145165

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:533:ACE )

Summations of interaction energy for fragment #1(A:533:ACE )

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.
-0.943	0.488	0.277	-0.769	-0.937	0

Interaction energy analysis for fragmet #1(A:533:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / 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	535	SER	0	0.031	0.027	3.814	0.861	1.925	-0.007	-0.493	-0.563	-0.001
4	A	536	TYR	0	-0.022	-0.003	6.927	-0.049	-0.049	0.000	0.000	0.000	0.000
5	A	537	ASP	-1	-0.835	-0.920	9.559	-0.321	-0.321	0.000	0.000	0.000	0.000
6	A	538	TRP	0	-0.011	-0.044	12.761	0.035	0.035	0.000	0.000	0.000	0.000
7	A	539	LEU	0	0.013	0.023	15.949	0.038	0.038	0.000	0.000	0.000	0.000
8	A	540	PRO	0	-0.024	-0.006	15.076	0.033	0.033	0.000	0.000	0.000	0.000
9	A	541	ARG	1	0.820	0.906	17.348	0.097	0.097	0.000	0.000	0.000	0.000
10	A	542	LEU	0	0.003	-0.004	19.494	0.014	0.014	0.000	0.000	0.000	0.000
11	A	543	SER	0	-0.030	-0.016	20.931	0.008	0.008	0.000	0.000	0.000	0.000
12	A	544	LYS	1	0.870	0.955	20.841	0.088	0.088	0.000	0.000	0.000	0.000
13	A	545	GLU	-1	-0.822	-0.913	24.880	-0.066	-0.066	0.000	0.000	0.000	0.000
14	A	546	ASN	0	-0.083	-0.050	27.780	0.003	0.003	0.000	0.000	0.000	0.000
15	A	547	PHE	0	0.026	0.029	20.707	0.004	0.004	0.000	0.000	0.000	0.000
16	A	548	ASN	0	0.018	-0.001	25.534	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	549	ALA	0	-0.014	0.013	23.515	0.002	0.002	0.000	0.000	0.000	0.000
18	A	550	ALA	0	0.070	0.026	24.761	0.002	0.002	0.000	0.000	0.000	0.000
19	A	551	PRO	0	-0.016	-0.011	25.408	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	552	VAL	0	0.043	0.007	24.644	0.005	0.005	0.000	0.000	0.000	0.000
21	A	553	THR	0	0.011	-0.009	26.860	0.003	0.003	0.000	0.000	0.000	0.000
22	A	554	CYS	0	-0.081	-0.018	27.892	0.002	0.002	0.000	0.000	0.000	0.000
23	A	555	PHE	0	-0.024	-0.016	23.604	0.005	0.005	0.000	0.000	0.000	0.000
24	A	556	PRO	0	0.025	0.002	27.543	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	557	HIS	0	0.010	0.017	22.911	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	558	ALA	0	-0.061	-0.021	24.197	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	559	PRO	0	0.017	0.002	22.227	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	560	GLY	0	0.048	0.021	25.398	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	561	CYS	0	-0.024	0.018	27.991	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	562	GLU	-1	-0.894	-0.952	29.667	-0.031	-0.031	0.000	0.000	0.000	0.000
31	A	563	VAL	0	-0.014	-0.014	30.947	0.001	0.001	0.000	0.000	0.000	0.000
32	A	564	TRP	0	0.027	0.008	25.736	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	565	ASP	-1	-0.884	-0.929	31.683	-0.037	-0.037	0.000	0.000	0.000	0.000
34	A	566	ASN	0	-0.118	-0.073	34.185	0.000	0.000	0.000	0.000	0.000	0.000
35	A	567	LEU	0	-0.028	-0.016	29.008	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	568	GLY	0	-0.009	-0.030	33.476	0.005	0.005	0.000	0.000	0.000	0.000
37	A	569	VAL	0	0.016	0.014	32.720	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	570	GLY	0	-0.021	-0.008	34.719	0.005	0.005	0.000	0.000	0.000	0.000
39	A	571	MET	0	-0.106	-0.020	33.713	0.001	0.001	0.000	0.000	0.000	0.000
40	A	572	LYS	1	0.856	0.909	35.109	0.055	0.055	0.000	0.000	0.000	0.000
41	A	573	VAL	0	-0.003	0.004	30.525	0.002	0.002	0.000	0.000	0.000	0.000
42	A	574	GLU	-1	-0.771	-0.888	32.959	-0.073	-0.073	0.000	0.000	0.000	0.000
43	A	575	VAL	0	0.009	-0.007	27.144	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	576	GLU	-1	-0.879	-0.941	23.819	-0.178	-0.178	0.000	0.000	0.000	0.000
45	A	577	ASN	0	-0.049	-0.015	27.850	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	578	THR	0	-0.002	0.003	24.275	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	579	ASP	-1	-0.856	-0.937	27.012	-0.113	-0.113	0.000	0.000	0.000	0.000
48	A	580	CYS	0	-0.016	-0.003	29.974	0.010	0.010	0.000	0.000	0.000	0.000
49	A	581	ASP	-1	-0.847	-0.911	30.835	-0.102	-0.102	0.000	0.000	0.000	0.000
50	A	582	SER	0	-0.016	-0.016	30.829	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	583	ILE	0	-0.016	-0.017	33.287	0.005	0.005	0.000	0.000	0.000	0.000
52	A	584	GLU	-1	-0.818	-0.870	34.160	-0.083	-0.083	0.000	0.000	0.000	0.000
53	A	585	VAL	0	-0.024	-0.022	35.244	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	586	ILE	0	0.004	0.021	31.288	0.002	0.002	0.000	0.000	0.000	0.000
55	A	587	GLN	0	-0.009	-0.003	34.665	0.002	0.002	0.000	0.000	0.000	0.000
56	A	588	PRO	0	0.040	0.003	32.582	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	589	GLY	0	-0.027	-0.008	30.399	0.005	0.005	0.000	0.000	0.000	0.000
58	A	590	GLN	0	-0.056	-0.023	29.980	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	591	THR	0	-0.045	-0.039	27.343	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	592	PRO	0	0.006	-0.011	26.158	0.008	0.008	0.000	0.000	0.000	0.000
61	A	593	THR	0	-0.032	-0.051	25.800	0.000	0.000	0.000	0.000	0.000	0.000
62	A	594	SER	0	0.010	-0.009	28.413	0.010	0.010	0.000	0.000	0.000	0.000
63	A	595	PHE	0	-0.033	-0.021	28.586	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	596	TRP	0	-0.017	-0.008	32.085	0.007	0.007	0.000	0.000	0.000	0.000
65	A	597	VAL	0	0.016	0.000	33.175	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	598	ALA	0	-0.016	0.000	31.441	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	599	THR	0	-0.022	-0.015	33.492	0.006	0.006	0.000	0.000	0.000	0.000
68	A	600	ILE	0	0.013	0.005	29.952	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	601	LEU	0	-0.006	-0.003	31.075	0.008	0.008	0.000	0.000	0.000	0.000
70	A	602	GLU	-1	-0.907	-0.959	28.415	-0.075	-0.075	0.000	0.000	0.000	0.000
71	A	603	ILE	0	-0.009	-0.010	27.353	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	604	LYS	1	0.877	0.951	24.143	0.075	0.075	0.000	0.000	0.000	0.000
73	A	605	GLY	0	0.042	0.034	23.017	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	606	TYR	0	-0.019	-0.058	20.648	0.002	0.002	0.000	0.000	0.000	0.000
75	A	607	LYS	1	0.844	0.912	16.520	0.220	0.220	0.000	0.000	0.000	0.000
76	A	608	ALA	0	0.032	0.011	22.942	0.015	0.015	0.000	0.000	0.000	0.000
77	A	609	LEU	0	0.027	0.024	25.359	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	610	MET	0	-0.041	-0.022	27.091	0.015	0.015	0.000	0.000	0.000	0.000
79	A	611	SER	0	0.043	0.016	29.083	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	612	TYR	0	-0.011	-0.045	28.300	0.005	0.005	0.000	0.000	0.000	0.000
81	A	613	GLU	-1	-0.745	-0.861	33.407	-0.060	-0.060	0.000	0.000	0.000	0.000
82	A	614	GLY	0	0.022	-0.001	37.159	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	615	PHE	0	-0.018	-0.018	33.255	0.001	0.001	0.000	0.000	0.000	0.000
84	A	616	ASP	-1	-0.869	-0.929	37.372	-0.055	-0.055	0.000	0.000	0.000	0.000
85	A	617	THR	0	-0.096	-0.048	35.552	0.000	0.000	0.000	0.000	0.000	0.000
86	A	618	ASP	-1	-0.807	-0.901	32.223	-0.080	-0.080	0.000	0.000	0.000	0.000
87	A	619	SER	0	-0.029	-0.013	30.930	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	620	HIS	1	0.827	0.905	29.066	0.097	0.097	0.000	0.000	0.000	0.000
89	A	621	ASP	-1	-0.785	-0.876	28.874	-0.096	-0.096	0.000	0.000	0.000	0.000
90	A	622	PHE	0	-0.042	-0.024	24.167	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	623	TRP	0	0.035	0.024	21.578	0.005	0.005	0.000	0.000	0.000	0.000
92	A	624	VAL	0	-0.021	-0.001	21.669	-0.020	-0.020	0.000	0.000	0.000	0.000
93	A	625	ASN	0	0.019	0.012	17.147	0.017	0.017	0.000	0.000	0.000	0.000
94	A	626	LEU	0	0.082	0.033	21.128	0.000	0.000	0.000	0.000	0.000	0.000
95	A	627	CYS	0	-0.055	-0.012	22.638	0.008	0.008	0.000	0.000	0.000	0.000
96	A	628	ASN	0	-0.009	-0.002	17.627	0.013	0.013	0.000	0.000	0.000	0.000
97	A	629	ALA	0	0.014	0.016	20.995	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	630	GLU	-1	-0.789	-0.840	22.587	-0.128	-0.128	0.000	0.000	0.000	0.000
99	A	631	VAL	0	0.024	0.017	25.815	0.005	0.005	0.000	0.000	0.000	0.000
100	A	632	HIS	1	0.853	0.922	28.126	0.103	0.103	0.000	0.000	0.000	0.000
101	A	633	SER	0	0.031	0.026	31.548	0.001	0.001	0.000	0.000	0.000	0.000
102	A	634	VAL	0	0.027	0.001	35.026	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	635	GLY	0	-0.017	-0.008	37.429	0.004	0.004	0.000	0.000	0.000	0.000
104	A	636	TRP	0	-0.057	-0.031	31.015	0.002	0.002	0.000	0.000	0.000	0.000
105	A	637	CYS	0	0.011	-0.004	34.299	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	638	ALA	0	0.040	0.038	36.512	0.002	0.002	0.000	0.000	0.000	0.000
107	A	639	THR	0	-0.053	-0.018	38.941	0.003	0.003	0.000	0.000	0.000	0.000
108	A	640	ARG	1	0.845	0.917	34.111	0.068	0.068	0.000	0.000	0.000	0.000
109	A	641	GLY	0	-0.015	0.002	38.108	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	642	LYS	1	0.812	0.901	32.323	0.091	0.091	0.000	0.000	0.000	0.000
111	A	643	PRO	0	-0.021	-0.001	37.479	0.002	0.002	0.000	0.000	0.000	0.000
112	A	644	LEU	0	-0.017	-0.010	35.504	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	645	ILE	0	-0.010	-0.012	34.608	0.005	0.005	0.000	0.000	0.000	0.000
114	A	646	PRO	0	0.021	0.011	34.974	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	647	PRO	0	-0.004	0.000	32.593	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	648	ARG	1	0.940	0.959	29.712	0.116	0.116	0.000	0.000	0.000	0.000
117	A	649	THR	0	-0.118	-0.045	33.259	0.005	0.005	0.000	0.000	0.000	0.000
118	A	650	ILE	0	-0.041	-0.019	35.894	0.006	0.006	0.000	0.000	0.000	0.000
119	A	651	GLU	-1	-0.911	-0.952	38.137	-0.070	-0.070	0.000	0.000	0.000	0.000
120	A	652	HIS	0	-0.013	-0.011	39.810	0.005	0.005	0.000	0.000	0.000	0.000
121	A	653	LYS	1	0.792	0.922	41.288	0.061	0.061	0.000	0.000	0.000	0.000
122	A	654	TYR	0	-0.020	-0.020	43.904	0.003	0.003	0.000	0.000	0.000	0.000
123	A	655	LYS	1	0.945	0.980	45.106	0.040	0.040	0.000	0.000	0.000	0.000
124	A	656	ASP	-1	-0.848	-0.936	45.883	-0.048	-0.048	0.000	0.000	0.000	0.000
125	A	657	TRP	0	0.010	-0.001	40.640	0.001	0.001	0.000	0.000	0.000	0.000
126	A	658	LYS	1	0.979	0.992	44.765	0.038	0.038	0.000	0.000	0.000	0.000
127	A	659	ASP	-1	-0.898	-0.952	46.812	-0.039	-0.039	0.000	0.000	0.000	0.000
128	A	660	PHE	0	-0.009	0.003	40.513	0.000	0.000	0.000	0.000	0.000	0.000
129	A	661	LEU	0	0.007	0.001	40.017	0.000	0.000	0.000	0.000	0.000	0.000
130	A	662	VAL	0	-0.006	-0.001	43.635	0.000	0.000	0.000	0.000	0.000	0.000
131	A	663	GLY	0	-0.002	0.010	46.567	0.001	0.001	0.000	0.000	0.000	0.000
132	A	664	ARG	1	0.815	0.904	39.194	0.056	0.056	0.000	0.000	0.000	0.000
133	A	665	LEU	0	-0.006	-0.011	39.408	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	666	SER	0	-0.038	-0.027	42.995	0.001	0.001	0.000	0.000	0.000	0.000
135	A	667	GLY	0	-0.039	-0.013	46.290	0.001	0.001	0.000	0.000	0.000	0.000
136	A	668	ALA	0	-0.018	0.008	41.130	0.001	0.001	0.000	0.000	0.000	0.000
137	A	669	ARG	1	0.927	0.974	37.483	0.046	0.046	0.000	0.000	0.000	0.000
138	A	670	THR	0	0.040	0.009	36.294	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	671	LEU	0	-0.004	-0.005	30.789	0.003	0.003	0.000	0.000	0.000	0.000
140	A	672	PRO	0	0.027	0.030	34.915	0.002	0.002	0.000	0.000	0.000	0.000
141	A	673	SER	0	0.020	-0.024	35.291	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	674	ASN	0	-0.009	0.006	35.250	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	675	PHE	0	0.036	0.023	28.395	0.000	0.000	0.000	0.000	0.000	0.000
144	A	676	TYR	0	0.049	-0.012	26.461	0.004	0.004	0.000	0.000	0.000	0.000
145	A	677	ASN	0	-0.046	-0.019	29.011	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	678	LYS	1	0.891	0.953	31.090	0.039	0.039	0.000	0.000	0.000	0.000
147	A	679	ILE	0	0.028	0.024	25.417	0.002	0.002	0.000	0.000	0.000	0.000
148	A	680	ASN	0	0.010	0.002	26.269	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	681	ASP	-1	-0.857	-0.916	27.236	-0.034	-0.034	0.000	0.000	0.000	0.000
150	A	682	SER	0	-0.049	-0.015	27.321	0.004	0.004	0.000	0.000	0.000	0.000
151	A	683	LEU	0	-0.003	-0.017	21.659	0.002	0.002	0.000	0.000	0.000	0.000
152	A	684	GLN	0	-0.091	-0.046	23.768	0.007	0.007	0.000	0.000	0.000	0.000
153	A	685	SER	0	-0.053	-0.026	23.866	0.005	0.005	0.000	0.000	0.000	0.000
154	A	686	ARG	1	0.807	0.877	25.886	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	687	PHE	0	-0.025	-0.001	25.945	0.002	0.002	0.000	0.000	0.000	0.000
156	A	688	ARG	1	0.901	0.951	26.473	-0.020	-0.020	0.000	0.000	0.000	0.000
157	A	689	LEU	0	-0.040	-0.039	21.656	0.005	0.005	0.000	0.000	0.000	0.000
158	A	690	GLY	0	0.008	-0.001	25.601	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	691	LEU	0	-0.043	0.004	27.848	0.000	0.000	0.000	0.000	0.000	0.000
160	A	692	ASN	0	0.008	-0.009	28.332	0.010	0.010	0.000	0.000	0.000	0.000
161	A	693	LEU	0	0.006	-0.006	26.711	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	694	GLU	-1	-0.718	-0.838	30.219	0.047	0.047	0.000	0.000	0.000	0.000
163	A	695	CYS	0	-0.050	-0.009	26.595	0.001	0.001	0.000	0.000	0.000	0.000
164	A	696	VAL	0	0.037	0.019	27.745	0.001	0.001	0.000	0.000	0.000	0.000
165	A	697	ASP	-1	-0.792	-0.885	26.721	0.106	0.106	0.000	0.000	0.000	0.000
166	A	698	LYS	1	0.868	0.930	19.297	-0.198	-0.198	0.000	0.000	0.000	0.000
167	A	699	ASP	-1	-0.895	-0.941	24.509	0.147	0.147	0.000	0.000	0.000	0.000
168	A	700	ARG	1	0.840	0.915	26.901	-0.080	-0.080	0.000	0.000	0.000	0.000
169	A	701	ILE	0	0.051	0.026	27.823	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	702	SER	0	-0.023	0.013	30.369	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	703	GLN	0	-0.124	-0.078	31.471	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	704	VAL	0	-0.026	-0.002	31.133	0.005	0.005	0.000	0.000	0.000	0.000
173	A	705	ARG	1	0.906	0.944	28.282	-0.086	-0.086	0.000	0.000	0.000	0.000
174	A	706	LEU	0	-0.047	-0.010	29.852	0.000	0.000	0.000	0.000	0.000	0.000
175	A	707	ALA	0	0.004	-0.007	25.581	0.007	0.007	0.000	0.000	0.000	0.000
176	A	708	THR	0	0.017	0.019	25.083	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	709	VAL	0	0.018	0.023	22.769	0.011	0.011	0.000	0.000	0.000	0.000
178	A	710	THR	0	-0.026	-0.010	20.298	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	711	LYS	1	0.932	0.952	13.781	-0.040	-0.040	0.000	0.000	0.000	0.000
180	A	712	ILE	0	0.030	0.026	19.109	0.007	0.007	0.000	0.000	0.000	0.000
181	A	713	VAL	0	-0.032	-0.016	13.754	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	714	GLY	0	0.040	0.024	17.065	0.009	0.009	0.000	0.000	0.000	0.000
183	A	715	LYS	1	0.873	0.933	18.962	0.026	0.026	0.000	0.000	0.000	0.000
184	A	716	ARG	1	0.825	0.927	16.131	-0.078	-0.078	0.000	0.000	0.000	0.000
185	A	717	LEU	0	0.014	-0.010	18.873	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	718	PHE	0	-0.025	-0.025	16.082	0.016	0.016	0.000	0.000	0.000	0.000
187	A	719	LEU	0	-0.012	-0.003	19.224	-0.014	-0.014	0.000	0.000	0.000	0.000
188	A	720	ARG	1	0.833	0.902	17.358	-0.150	-0.150	0.000	0.000	0.000	0.000
189	A	721	TYR	0	0.044	0.002	22.988	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	722	PHE	0	-0.024	-0.021	25.960	0.003	0.003	0.000	0.000	0.000	0.000
191	A	723	ASP	-1	-0.981	-0.999	28.843	0.076	0.076	0.000	0.000	0.000	0.000
192	A	724	SER	0	-0.012	0.008	25.734	0.008	0.008	0.000	0.000	0.000	0.000
193	A	725	ASP	-1	-0.906	-0.945	22.093	0.150	0.150	0.000	0.000	0.000	0.000
194	A	726	ASP	-1	-0.767	-0.865	20.127	0.214	0.214	0.000	0.000	0.000	0.000
195	A	727	GLY	0	-0.044	-0.051	20.288	-0.021	-0.021	0.000	0.000	0.000	0.000
196	A	728	PHE	0	-0.042	-0.019	18.074	0.026	0.026	0.000	0.000	0.000	0.000
197	A	729	TRP	0	-0.021	-0.001	13.462	-0.029	-0.029	0.000	0.000	0.000	0.000
198	A	730	CYS	0	-0.005	0.007	18.122	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	731	HIS	0	0.071	0.053	21.052	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	732	GLU	-1	-0.757	-0.878	22.192	0.008	0.008	0.000	0.000	0.000	0.000
201	A	733	ASP	-1	-0.837	-0.929	25.321	0.010	0.010	0.000	0.000	0.000	0.000
202	A	734	SER	0	-0.059	-0.017	24.624	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	735	PRO	0	0.049	0.016	26.712	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	736	ILE	0	-0.025	-0.018	24.361	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	737	ILE	0	-0.020	-0.007	25.853	0.006	0.006	0.000	0.000	0.000	0.000
206	A	738	HIS	1	0.880	0.933	28.953	-0.049	-0.049	0.000	0.000	0.000	0.000
207	A	739	PRO	0	0.021	0.026	32.213	0.002	0.002	0.000	0.000	0.000	0.000
208	A	740	VAL	0	0.002	-0.006	34.207	0.002	0.002	0.000	0.000	0.000	0.000
209	A	741	GLY	0	0.012	0.009	36.060	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	742	TRP	0	-0.018	-0.004	35.299	0.000	0.000	0.000	0.000	0.000	0.000
211	A	743	ALA	0	0.021	-0.002	36.358	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	744	THR	0	0.017	0.006	38.247	0.000	0.000	0.000	0.000	0.000	0.000
213	A	745	THR	0	-0.047	-0.013	41.320	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	746	VAL	0	-0.052	-0.035	39.286	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	747	GLY	0	-0.009	-0.011	41.635	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	748	HIS	0	-0.050	-0.024	34.340	0.001	0.001	0.000	0.000	0.000	0.000
217	A	749	ASN	0	0.000	0.003	36.889	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	750	LEU	0	0.028	0.009	34.729	0.002	0.002	0.000	0.000	0.000	0.000
219	A	751	ALA	0	-0.014	0.012	33.017	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	752	ALA	0	0.010	-0.018	33.438	0.002	0.002	0.000	0.000	0.000	0.000
221	A	753	PRO	0	0.032	0.012	32.977	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	754	GLN	0	0.042	0.003	35.821	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	755	ASP	-1	-0.882	-0.930	38.765	0.031	0.031	0.000	0.000	0.000	0.000
224	A	756	TYR	0	-0.056	-0.062	36.046	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	757	LEU	0	-0.012	-0.014	38.184	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	758	GLU	-1	-0.925	-0.960	40.655	0.031	0.031	0.000	0.000	0.000	0.000
227	A	759	ARG	1	0.811	0.909	37.414	-0.032	-0.032	0.000	0.000	0.000	0.000
228	A	760	MET	0	-0.083	-0.033	38.963	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	761	LEU	0	-0.019	-0.006	42.722	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	762	ALA	0	-0.054	-0.007	46.101	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	763	NME	0	-0.015	0.000	46.111	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	769	ACE	0	-0.005	-0.018	44.112	0.000	0.000	0.000	0.000	0.000	0.000
233	A	770	VAL	0	-0.058	-0.033	39.812	0.000	0.000	0.000	0.000	0.000	0.000
234	A	771	HIS	0	0.014	0.016	37.739	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	772	GLU	-1	-0.917	-0.965	37.023	0.016	0.016	0.000	0.000	0.000	0.000
236	A	773	ASP	-1	-0.904	-0.951	32.286	0.022	0.022	0.000	0.000	0.000	0.000
237	A	774	ASP	-1	-0.771	-0.882	32.807	0.031	0.031	0.000	0.000	0.000	0.000
238	A	775	ALA	0	-0.017	0.001	31.042	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	776	THR	0	0.025	-0.004	33.142	0.001	0.001	0.000	0.000	0.000	0.000
240	A	777	ILE	0	0.047	-0.012	34.971	0.001	0.001	0.000	0.000	0.000	0.000
241	A	778	GLU	-1	-0.898	-0.938	36.062	0.009	0.009	0.000	0.000	0.000	0.000
242	A	779	LEU	0	-0.064	-0.014	31.018	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	780	PHE	0	-0.013	-0.004	29.952	0.001	0.001	0.000	0.000	0.000	0.000
244	A	781	LYS	1	0.988	1.009	30.366	-0.015	-0.015	0.000	0.000	0.000	0.000
245	A	782	MET	0	-0.008	0.004	32.859	0.004	0.004	0.000	0.000	0.000	0.000
246	A	783	ASN	0	-0.114	-0.056	35.663	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	784	PHE	0	0.011	-0.010	37.372	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	785	THR	0	0.010	0.012	39.954	0.000	0.000	0.000	0.000	0.000	0.000
249	A	786	PHE	0	0.031	-0.024	39.381	0.001	0.001	0.000	0.000	0.000	0.000
250	A	787	ASP	-1	-0.892	-0.931	44.178	0.010	0.010	0.000	0.000	0.000	0.000
251	A	788	GLU	-1	-0.943	-0.972	43.980	0.012	0.012	0.000	0.000	0.000	0.000
252	A	789	TYR	0	-0.127	-0.086	43.229	0.001	0.001	0.000	0.000	0.000	0.000
253	A	790	TYR	0	0.028	0.010	48.151	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	791	SER	0	0.024	0.002	49.165	0.001	0.001	0.000	0.000	0.000	0.000
255	A	792	ASP	-1	-0.902	-0.953	49.156	0.018	0.018	0.000	0.000	0.000	0.000
256	A	793	GLY	0	0.017	0.011	46.948	0.001	0.001	0.000	0.000	0.000	0.000
257	A	794	LYS	1	0.894	0.947	47.356	-0.019	-0.019	0.000	0.000	0.000	0.000
258	A	795	THR	0	0.039	0.016	45.983	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	796	ASN	0	-0.075	-0.045	49.225	0.001	0.001	0.000	0.000	0.000	0.000
260	A	797	SER	0	0.032	0.024	47.186	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	798	PHE	0	0.030	0.002	42.973	0.000	0.000	0.000	0.000	0.000	0.000
262	A	799	VAL	0	0.002	-0.015	46.915	0.000	0.000	0.000	0.000	0.000	0.000
263	A	800	GLU	-1	-0.808	-0.909	46.240	0.029	0.029	0.000	0.000	0.000	0.000
264	A	801	GLY	0	-0.032	-0.017	46.268	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	802	MET	0	-0.089	0.000	46.302	0.000	0.000	0.000	0.000	0.000	0.000
266	A	803	LYS	1	0.876	0.946	43.939	-0.033	-0.033	0.000	0.000	0.000	0.000
267	A	804	LEU	0	-0.040	-0.023	39.377	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	805	GLU	-1	-0.743	-0.860	37.940	0.033	0.033	0.000	0.000	0.000	0.000
269	A	806	ALA	0	0.015	0.004	34.866	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	807	VAL	0	0.011	0.012	28.743	0.001	0.001	0.000	0.000	0.000	0.000
271	A	808	ASP	-1	-0.764	-0.847	29.754	0.078	0.078	0.000	0.000	0.000	0.000
272	A	809	PRO	0	-0.022	-0.007	28.033	0.004	0.004	0.000	0.000	0.000	0.000
273	A	810	LEU	0	-0.001	-0.009	26.113	0.009	0.009	0.000	0.000	0.000	0.000
274	A	811	ASN	0	0.016	0.011	25.477	0.013	0.013	0.000	0.000	0.000	0.000
275	A	812	LEU	0	0.070	0.040	23.699	-0.010	-0.010	0.000	0.000	0.000	0.000
276	A	813	SER	0	-0.035	0.007	25.170	-0.013	-0.013	0.000	0.000	0.000	0.000
277	A	814	SER	0	-0.075	-0.058	26.956	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	815	ILE	0	0.006	0.004	30.390	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	816	CYS	0	-0.023	-0.011	33.455	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	817	PRO	0	-0.014	-0.007	36.098	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	818	ALA	0	0.021	0.029	37.582	0.003	0.003	0.000	0.000	0.000	0.000
282	A	819	THR	0	-0.002	-0.011	39.573	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	820	VAL	0	0.001	0.003	41.095	0.003	0.003	0.000	0.000	0.000	0.000
284	A	821	MET	0	-0.034	-0.015	40.686	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	822	ALA	0	0.002	-0.014	42.468	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	823	VAL	0	-0.045	-0.007	42.620	0.001	0.001	0.000	0.000	0.000	0.000
287	A	824	LEU	0	-0.069	-0.023	39.558	0.000	0.000	0.000	0.000	0.000	0.000
288	A	825	LYS	1	0.927	0.977	43.528	-0.027	-0.027	0.000	0.000	0.000	0.000
289	A	826	PHE	0	-0.006	-0.027	42.383	0.001	0.001	0.000	0.000	0.000	0.000
290	A	827	GLY	0	0.019	0.013	42.222	0.000	0.000	0.000	0.000	0.000	0.000
291	A	828	TYR	0	-0.043	-0.013	35.952	0.001	0.001	0.000	0.000	0.000	0.000
292	A	829	MET	0	-0.003	0.011	39.175	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	830	MET	0	-0.011	0.017	35.834	0.002	0.002	0.000	0.000	0.000	0.000
294	A	831	ILE	0	0.009	0.003	35.510	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	832	ARG	1	0.860	0.893	36.930	-0.053	-0.053	0.000	0.000	0.000	0.000
296	A	833	ILE	0	0.020	0.017	33.018	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	834	ASP	-1	-0.751	-0.875	36.340	0.043	0.043	0.000	0.000	0.000	0.000
298	A	835	SER	0	-0.013	-0.015	33.969	0.000	0.000	0.000	0.000	0.000	0.000
299	A	836	TYR	0	-0.106	-0.069	30.972	0.002	0.002	0.000	0.000	0.000	0.000
300	A	837	GLN	0	-0.003	-0.004	35.537	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	838	PRO	0	-0.026	-0.006	37.688	0.000	0.000	0.000	0.000	0.000	0.000
302	A	839	ASP	-1	-0.774	-0.858	36.924	0.066	0.066	0.000	0.000	0.000	0.000
303	A	840	ALA	0	-0.048	-0.022	40.010	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	841	SER	0	-0.106	-0.076	38.269	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	842	GLY	0	0.051	0.023	38.804	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	843	SER	0	-0.122	-0.066	34.242	0.002	0.002	0.000	0.000	0.000	0.000
307	A	844	ASP	-1	-0.765	-0.891	33.052	0.068	0.068	0.000	0.000	0.000	0.000
308	A	845	TRP	0	-0.024	-0.003	33.995	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	846	PHE	0	0.063	0.014	29.547	0.003	0.003	0.000	0.000	0.000	0.000
310	A	847	CYS	0	-0.029	-0.004	33.815	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	848	TYR	0	-0.005	-0.010	31.454	0.001	0.001	0.000	0.000	0.000	0.000
312	A	849	HIS	0	0.030	0.002	35.701	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	850	GLU	-1	-0.813	-0.897	37.843	0.022	0.022	0.000	0.000	0.000	0.000
314	A	851	LYS	1	0.873	0.954	39.215	-0.019	-0.019	0.000	0.000	0.000	0.000
315	A	852	SER	0	-0.018	0.014	34.035	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	853	PRO	0	0.018	0.008	32.366	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	854	CYS	0	-0.041	-0.021	30.816	0.000	0.000	0.000	0.000	0.000	0.000
318	A	855	ILE	0	-0.010	0.020	33.423	0.003	0.003	0.000	0.000	0.000	0.000
319	A	856	PHE	0	-0.029	-0.036	33.490	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	857	PRO	0	0.021	0.024	39.374	0.001	0.001	0.000	0.000	0.000	0.000
321	A	858	ALA	0	0.043	0.011	42.047	0.001	0.001	0.000	0.000	0.000	0.000
322	A	859	GLY	0	-0.038	-0.019	42.725	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	860	PHE	0	0.001	0.006	35.879	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	861	CYS	0	-0.009	-0.010	37.050	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	862	SER	0	-0.037	-0.011	39.104	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	863	VAL	0	-0.016	-0.006	42.305	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	864	ASN	0	-0.051	-0.025	38.484	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	865	ASN	0	-0.017	-0.001	38.357	0.001	0.001	0.000	0.000	0.000	0.000
329	A	866	ILE	0	0.003	0.023	33.965	0.000	0.000	0.000	0.000	0.000	0.000
330	A	867	SER	0	-0.011	-0.013	34.497	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	868	VAL	0	0.001	0.010	34.832	0.003	0.003	0.000	0.000	0.000	0.000
332	A	869	THR	0	-0.021	0.005	33.298	0.003	0.003	0.000	0.000	0.000	0.000
333	A	870	PRO	0	-0.010	-0.005	35.668	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	871	PRO	0	0.029	0.016	37.985	0.003	0.003	0.000	0.000	0.000	0.000
335	A	872	ASN	0	0.048	0.011	39.310	0.002	0.002	0.000	0.000	0.000	0.000
336	A	873	GLY	0	-0.042	-0.015	40.373	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	874	TYR	0	-0.121	-0.073	41.645	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	875	ASP	-1	-0.812	-0.883	40.773	0.040	0.040	0.000	0.000	0.000	0.000
339	A	876	SER	0	0.026	-0.010	38.365	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	877	ARG	1	0.797	0.885	40.751	-0.037	-0.037	0.000	0.000	0.000	0.000
341	A	878	THR	0	0.004	-0.013	44.217	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	879	PHE	0	0.011	0.027	42.454	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	880	THR	0	0.011	0.008	44.802	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	881	TRP	0	0.028	-0.022	41.769	0.000	0.000	0.000	0.000	0.000	0.000
345	A	882	GLU	-1	-0.829	-0.901	47.002	0.020	0.020	0.000	0.000	0.000	0.000
346	A	883	GLY	0	-0.020	-0.017	50.083	0.000	0.000	0.000	0.000	0.000	0.000
347	A	884	TYR	0	-0.004	-0.016	42.970	0.000	0.000	0.000	0.000	0.000	0.000
348	A	885	LEU	0	-0.002	-0.010	48.045	0.001	0.001	0.000	0.000	0.000	0.000
349	A	886	ARG	1	0.802	0.896	50.177	-0.020	-0.020	0.000	0.000	0.000	0.000
350	A	887	ASP	-1	-0.865	-0.907	49.737	0.028	0.028	0.000	0.000	0.000	0.000
351	A	888	THR	0	-0.099	-0.055	46.997	0.000	0.000	0.000	0.000	0.000	0.000
352	A	889	GLY	0	-0.010	0.009	50.436	0.000	0.000	0.000	0.000	0.000	0.000
353	A	890	ALA	0	-0.028	0.000	48.965	0.000	0.000	0.000	0.000	0.000	0.000
354	A	891	VAL	0	0.020	0.001	50.339	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	892	ALA	0	-0.015	-0.006	47.121	0.001	0.001	0.000	0.000	0.000	0.000
356	A	893	ALA	0	0.021	0.005	45.238	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	894	GLY	0	0.002	-0.002	47.101	0.000	0.000	0.000	0.000	0.000	0.000
358	A	895	GLN	0	0.054	-0.008	45.519	0.000	0.000	0.000	0.000	0.000	0.000
359	A	896	HIS	0	-0.005	0.007	46.619	0.000	0.000	0.000	0.000	0.000	0.000
360	A	897	LEU	0	-0.046	-0.014	45.953	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	898	PHE	0	-0.019	0.000	40.847	0.001	0.001	0.000	0.000	0.000	0.000
362	A	899	HIS	0	0.019	0.011	42.304	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	900	ARG	1	0.880	0.936	35.350	-0.021	-0.021	0.000	0.000	0.000	0.000
364	A	901	ILE	0	0.045	0.032	39.724	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	902	ILE	0	-0.042	-0.035	37.674	0.002	0.002	0.000	0.000	0.000	0.000
366	A	903	PRO	0	0.012	0.011	35.643	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	904	ASP	-1	-0.901	-0.941	37.222	-0.008	-0.008	0.000	0.000	0.000	0.000
368	A	905	HIS	0	-0.019	-0.023	32.129	-0.004	-0.004	0.000	0.000	0.000	0.000
369	A	906	GLY	0	0.046	0.025	32.378	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	907	PHE	0	-0.018	-0.018	25.979	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	908	GLU	-1	-0.939	-0.991	30.089	-0.015	-0.015	0.000	0.000	0.000	0.000
372	A	909	VAL	0	-0.029	-0.032	29.220	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	910	GLY	0	-0.020	-0.011	26.883	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	911	MET	0	-0.063	0.019	25.853	-0.005	-0.005	0.000	0.000	0.000	0.000
375	A	912	SER	0	-0.016	-0.024	20.586	0.003	0.003	0.000	0.000	0.000	0.000
376	A	913	LEU	0	-0.027	-0.021	20.587	-0.006	-0.006	0.000	0.000	0.000	0.000
377	A	914	GLU	-1	-0.734	-0.859	15.943	-0.127	-0.127	0.000	0.000	0.000	0.000
378	A	915	CYS	0	-0.023	-0.008	16.768	0.001	0.001	0.000	0.000	0.000	0.000
379	A	916	ALA	0	0.002	0.004	15.865	0.018	0.018	0.000	0.000	0.000	0.000
380	A	917	ASP	-1	-0.815	-0.909	15.012	0.213	0.213	0.000	0.000	0.000	0.000
381	A	918	LEU	0	-0.024	-0.036	16.854	0.014	0.014	0.000	0.000	0.000	0.000
382	A	919	MET	0	-0.011	0.011	18.834	0.000	0.000	0.000	0.000	0.000	0.000
383	A	920	ASP	-1	-0.775	-0.840	12.769	0.479	0.479	0.000	0.000	0.000	0.000
384	A	921	PRO	0	0.047	0.041	14.221	0.024	0.024	0.000	0.000	0.000	0.000
385	A	922	ARG	1	0.744	0.815	8.609	-0.650	-0.650	0.000	0.000	0.000	0.000
386	A	923	LEU	0	-0.099	-0.036	9.082	0.006	0.006	0.000	0.000	0.000	0.000
387	A	924	VAL	0	0.030	0.011	11.337	-0.050	-0.050	0.000	0.000	0.000	0.000
388	A	925	CYS	0	-0.028	-0.012	11.675	0.004	0.004	0.000	0.000	0.000	0.000
389	A	926	VAL	0	-0.015	-0.004	13.123	-0.030	-0.030	0.000	0.000	0.000	0.000
390	A	927	ALA	0	-0.016	0.003	15.360	0.027	0.027	0.000	0.000	0.000	0.000
391	A	928	THR	0	-0.009	-0.042	18.849	-0.023	-0.023	0.000	0.000	0.000	0.000
392	A	929	VAL	0	-0.012	0.011	22.403	0.012	0.012	0.000	0.000	0.000	0.000
393	A	930	ALA	0	0.021	0.006	25.721	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	931	ARG	1	0.793	0.862	27.343	-0.023	-0.023	0.000	0.000	0.000	0.000
395	A	932	VAL	0	0.054	0.034	30.159	0.001	0.001	0.000	0.000	0.000	0.000
396	A	933	VAL	0	-0.038	-0.023	32.773	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	934	GLY	0	0.034	0.019	35.474	0.002	0.002	0.000	0.000	0.000	0.000
398	A	935	ARG	1	0.777	0.852	33.452	-0.015	-0.015	0.000	0.000	0.000	0.000
399	A	936	LEU	0	-0.058	-0.012	30.861	0.001	0.001	0.000	0.000	0.000	0.000
400	A	937	LEU	0	0.011	0.014	27.273	-0.003	-0.003	0.000	0.000	0.000	0.000
401	A	938	LYS	1	0.905	0.971	26.774	-0.041	-0.041	0.000	0.000	0.000	0.000
402	A	939	VAL	0	0.006	-0.006	21.319	-0.008	-0.008	0.000	0.000	0.000	0.000
403	A	940	HIS	1	0.868	0.928	21.172	-0.044	-0.044	0.000	0.000	0.000	0.000
404	A	941	PHE	0	0.044	0.026	16.427	-0.011	-0.011	0.000	0.000	0.000	0.000
405	A	942	ASP	-1	-0.802	-0.894	16.692	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	943	GLY	0	-0.036	-0.036	15.868	0.010	0.010	0.000	0.000	0.000	0.000
407	A	944	TRP	0	-0.013	0.008	12.074	0.026	0.026	0.000	0.000	0.000	0.000
408	A	945	THR	0	-0.012	-0.018	17.987	-0.017	-0.017	0.000	0.000	0.000	0.000
409	A	946	ASP	-1	-0.887	-0.964	21.351	0.058	0.058	0.000	0.000	0.000	0.000
410	A	947	GLU	-1	-0.982	-0.984	22.777	0.107	0.107	0.000	0.000	0.000	0.000
411	A	948	TYR	0	-0.019	-0.007	18.955	0.014	0.014	0.000	0.000	0.000	0.000
412	A	949	ASP	-1	-0.806	-0.891	20.923	0.062	0.062	0.000	0.000	0.000	0.000
413	A	950	GLN	0	0.010	-0.009	19.999	0.016	0.016	0.000	0.000	0.000	0.000
414	A	951	TRP	0	-0.028	-0.022	24.293	-0.014	-0.014	0.000	0.000	0.000	0.000
415	A	952	LEU	0	0.000	-0.008	22.641	0.003	0.003	0.000	0.000	0.000	0.000
416	A	953	ASP	-1	-0.728	-0.852	27.367	0.013	0.013	0.000	0.000	0.000	0.000
417	A	954	CYS	0	-0.031	-0.006	28.291	0.000	0.000	0.000	0.000	0.000	0.000
418	A	955	GLU	-1	-0.915	-0.965	29.056	0.001	0.001	0.000	0.000	0.000	0.000
419	A	956	SER	0	-0.039	-0.008	24.628	0.002	0.002	0.000	0.000	0.000	0.000
420	A	957	ALA	0	0.052	0.026	24.649	-0.005	-0.005	0.000	0.000	0.000	0.000
421	A	958	ASP	-1	-0.884	-0.943	20.699	0.069	0.069	0.000	0.000	0.000	0.000
422	A	959	ILE	0	-0.026	-0.007	20.112	0.004	0.004	0.000	0.000	0.000	0.000
423	A	960	TYR	0	-0.026	-0.036	18.177	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	961	PRO	0	0.040	0.040	20.668	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	962	VAL	0	0.036	0.010	18.656	-0.009	-0.009	0.000	0.000	0.000	0.000
426	A	963	GLY	0	-0.027	-0.028	17.321	-0.004	-0.004	0.000	0.000	0.000	0.000
427	A	964	TRP	0	0.020	0.021	15.072	-0.016	-0.016	0.000	0.000	0.000	0.000
428	A	965	CYS	0	-0.040	-0.014	12.244	0.010	0.010	0.000	0.000	0.000	0.000
429	A	966	VAL	0	-0.028	-0.005	13.628	-0.029	-0.029	0.000	0.000	0.000	0.000
430	A	967	LEU	0	-0.027	0.003	14.825	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	968	VAL	0	-0.048	-0.025	15.330	0.007	0.007	0.000	0.000	0.000	0.000
432	A	969	ASN	0	-0.050	-0.011	12.104	-0.040	-0.040	0.000	0.000	0.000	0.000
433	A	970	HIS	1	0.848	0.914	10.911	-0.030	-0.030	0.000	0.000	0.000	0.000
434	A	971	LYS	1	0.917	0.956	2.593	-2.713	-2.346	0.284	-0.276	-0.374	0.001
435	A	972	LEU	0	0.013	0.020	8.491	0.125	0.125	0.000	0.000	0.000	0.000
436	A	973	GLU	-1	-0.904	-0.963	7.285	0.619	0.619	0.000	0.000	0.000	0.000
437	A	974	GLY	0	0.008	-0.014	8.762	-0.058	-0.058	0.000	0.000	0.000	0.000
438	A	975	PRO	0	-0.005	0.001	10.746	0.075	0.075	0.000	0.000	0.000	0.000
439	A	976	PRO	0	0.004	0.028	10.901	-0.030	-0.030	0.000	0.000	0.000	0.000
440	A	977	ARG	1	0.849	0.909	9.427	0.109	0.109	0.000	0.000	0.000	0.000
441	A	978	VAL	0	0.034	0.016	13.222	0.035	0.035	0.000	0.000	0.000	0.000
442	A	979	ALA	0	-0.045	-0.020	16.426	-0.011	-0.011	0.000	0.000	0.000	0.000
443	A	980	HIS	-1	-0.929	-0.953	17.397	0.028	0.028	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:533:ACE )