FMO DATABASE

FMODB ID: VKKV1

Calculation Name: 4GZU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4GZU

Chain ID: A

ChEMBL ID:

UniProt ID: Q91VS8

Base Structure: X-ray

Registration Date: 2023-09-27

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	454
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9027741.951983
FMO2-HF: Nuclear repulsion	8841894.481919
FMO2-HF: Total energy	-185847.470064
FMO2-MP2: Total energy	-186390.36775

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:535:MET)

Summations of interaction energy for fragment #1(A:535:MET)

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.
-7.393	-9.618	18.555	-8.556	-7.774	-0.056

Interaction energy analysis for fragmet #1(A:535:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.034

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	537	ASP	-1	-0.871	-0.938	3.202	-0.874	1.749	0.073	-0.945	-1.750	0.001
4	A	538	GLU	-1	-0.929	-0.978	1.799	-10.772	-15.513	12.461	-4.471	-3.249	-0.037
5	A	539	ALA	0	0.010	0.008	4.451	1.461	1.625	-0.001	-0.026	-0.138	0.000
6	A	540	TYR	0	0.072	0.042	6.865	0.861	0.861	0.000	0.000	0.000	0.000
7	A	541	PHE	0	0.008	-0.023	6.373	0.684	0.684	0.000	0.000	0.000	0.000
8	A	542	ILE	0	-0.002	0.021	9.173	0.337	0.337	0.000	0.000	0.000	0.000
9	A	543	ALA	0	0.051	0.028	11.152	0.259	0.259	0.000	0.000	0.000	0.000
10	A	544	LYS	1	0.910	0.954	11.848	0.803	0.803	0.000	0.000	0.000	0.000
11	A	545	GLU	-1	-0.850	-0.906	13.258	-0.760	-0.760	0.000	0.000	0.000	0.000
12	A	546	ILE	0	0.029	0.015	15.064	0.121	0.121	0.000	0.000	0.000	0.000
13	A	547	LEU	0	0.006	0.022	16.906	0.088	0.088	0.000	0.000	0.000	0.000
14	A	548	ALA	0	-0.027	-0.018	18.044	0.071	0.071	0.000	0.000	0.000	0.000
15	A	549	THR	0	0.011	-0.030	18.829	0.065	0.065	0.000	0.000	0.000	0.000
16	A	550	GLU	-1	-0.666	-0.779	21.030	-0.362	-0.362	0.000	0.000	0.000	0.000
17	A	551	ARG	1	0.882	0.944	20.862	0.405	0.405	0.000	0.000	0.000	0.000
18	A	552	THR	0	-0.007	0.017	23.906	0.029	0.029	0.000	0.000	0.000	0.000
19	A	553	TYR	0	0.024	0.032	25.166	0.027	0.027	0.000	0.000	0.000	0.000
20	A	554	LEU	0	0.032	0.008	26.983	0.024	0.024	0.000	0.000	0.000	0.000
21	A	555	LYS	1	0.876	0.942	27.826	0.235	0.235	0.000	0.000	0.000	0.000
22	A	556	ASP	-1	-0.824	-0.893	28.656	-0.247	-0.247	0.000	0.000	0.000	0.000
23	A	557	LEU	0	0.014	0.000	30.657	0.018	0.018	0.000	0.000	0.000	0.000
24	A	558	GLU	-1	-0.876	-0.922	32.599	-0.194	-0.194	0.000	0.000	0.000	0.000
25	A	559	VAL	0	-0.024	-0.013	34.085	0.015	0.015	0.000	0.000	0.000	0.000
26	A	560	ILE	0	0.001	-0.013	36.419	0.012	0.012	0.000	0.000	0.000	0.000
27	A	561	THR	0	0.015	-0.011	36.157	0.009	0.009	0.000	0.000	0.000	0.000
28	A	562	VAL	0	-0.001	0.017	36.984	0.007	0.007	0.000	0.000	0.000	0.000
29	A	563	TRP	0	-0.027	-0.030	36.834	0.015	0.015	0.000	0.000	0.000	0.000
30	A	564	PHE	0	-0.007	0.006	40.638	0.008	0.008	0.000	0.000	0.000	0.000
31	A	565	ARG	1	0.819	0.880	41.151	0.144	0.144	0.000	0.000	0.000	0.000
32	A	566	SER	0	-0.011	-0.007	43.976	0.008	0.008	0.000	0.000	0.000	0.000
33	A	567	VAL	0	-0.017	-0.008	45.404	0.006	0.006	0.000	0.000	0.000	0.000
34	A	568	LEU	0	0.004	-0.011	45.289	0.005	0.005	0.000	0.000	0.000	0.000
35	A	569	ILE	0	0.001	0.020	47.314	0.004	0.004	0.000	0.000	0.000	0.000
36	A	570	LYS	1	0.878	0.931	48.798	0.097	0.097	0.000	0.000	0.000	0.000
37	A	571	GLU	-1	-0.935	-0.962	51.383	-0.079	-0.079	0.000	0.000	0.000	0.000
38	A	572	GLU	-1	-0.901	-0.938	52.594	-0.087	-0.087	0.000	0.000	0.000	0.000
39	A	573	ALA	0	-0.048	-0.018	52.570	0.003	0.003	0.000	0.000	0.000	0.000
40	A	574	MET	0	-0.028	-0.013	46.884	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	575	PRO	0	0.037	0.022	51.948	0.001	0.001	0.000	0.000	0.000	0.000
42	A	576	ALA	0	0.086	0.025	51.823	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	577	ALA	0	0.003	0.010	50.932	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	578	LEU	0	0.035	0.012	47.315	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	579	MET	0	0.028	0.022	46.897	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	580	ALA	0	0.031	0.026	46.035	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	581	LEU	0	-0.015	0.019	45.029	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	582	LEU	0	-0.018	-0.010	41.266	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	583	PHE	0	-0.006	-0.036	41.125	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	584	SER	0	-0.044	-0.041	41.624	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	585	ASN	0	0.014	-0.009	39.902	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	586	ILE	0	-0.045	-0.009	35.933	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	587	ASP	-1	-0.753	-0.846	36.393	-0.162	-0.162	0.000	0.000	0.000	0.000
54	A	588	PRO	0	0.025	0.025	36.783	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	589	VAL	0	-0.018	-0.010	31.943	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	590	TYR	0	-0.076	-0.053	32.079	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	591	GLU	-1	-0.923	-0.956	32.524	-0.186	-0.186	0.000	0.000	0.000	0.000
58	A	592	PHE	0	0.024	0.010	26.533	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	593	HIS	0	-0.025	-0.010	26.533	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	594	ARG	1	0.955	0.987	27.616	0.208	0.208	0.000	0.000	0.000	0.000
61	A	595	GLY	0	0.008	0.004	28.753	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	596	PHE	0	-0.002	-0.003	21.059	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	597	LEU	0	-0.016	-0.023	22.751	-0.034	-0.034	0.000	0.000	0.000	0.000
64	A	598	HIS	0	0.012	0.017	23.527	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	599	GLU	-1	-0.811	-0.913	23.064	-0.368	-0.368	0.000	0.000	0.000	0.000
66	A	600	VAL	0	-0.053	-0.013	18.460	-0.041	-0.041	0.000	0.000	0.000	0.000
67	A	601	GLU	-1	-0.935	-0.996	19.608	-0.363	-0.363	0.000	0.000	0.000	0.000
68	A	602	GLN	0	0.018	0.016	20.718	0.000	0.000	0.000	0.000	0.000	0.000
69	A	603	ARG	1	0.790	0.892	15.442	0.606	0.606	0.000	0.000	0.000	0.000
70	A	604	LEU	0	-0.051	-0.051	14.058	-0.046	-0.046	0.000	0.000	0.000	0.000
71	A	605	ALA	0	-0.057	-0.019	16.708	0.006	0.006	0.000	0.000	0.000	0.000
72	A	606	LEU	0	-0.038	-0.036	17.668	0.032	0.032	0.000	0.000	0.000	0.000
73	A	607	TRP	0	0.027	0.026	8.760	0.031	0.031	0.000	0.000	0.000	0.000
74	A	608	GLU	-1	-0.974	-0.985	10.653	-0.482	-0.482	0.000	0.000	0.000	0.000
75	A	609	GLY	0	-0.038	-0.025	14.355	0.059	0.059	0.000	0.000	0.000	0.000
76	A	610	PRO	0	-0.077	-0.013	18.114	0.043	0.043	0.000	0.000	0.000	0.000
77	A	611	SER	0	0.033	0.000	14.823	0.007	0.007	0.000	0.000	0.000	0.000
78	A	612	SER	0	0.026	-0.067	16.718	0.034	0.034	0.000	0.000	0.000	0.000
79	A	613	ALA	0	0.042	0.004	14.958	-0.036	-0.036	0.000	0.000	0.000	0.000
80	A	614	HIS	0	-0.030	-0.011	15.202	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	615	LEU	0	0.045	0.000	16.573	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	616	LYN	0	-0.122	0.090	13.492	-0.030	-0.030	0.000	0.000	0.000	0.000
83	A	617	GLY	0	0.049	0.018	11.024	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	618	ASP	-1	-0.959	-1.001	12.106	-0.541	-0.541	0.000	0.000	0.000	0.000
85	A	619	HIS	0	0.049	0.011	14.024	0.005	0.005	0.000	0.000	0.000	0.000
86	A	620	GLN	0	-0.017	-0.001	8.873	-0.191	-0.191	0.000	0.000	0.000	0.000
87	A	621	ARG	1	0.757	0.842	10.022	0.479	0.479	0.000	0.000	0.000	0.000
88	A	622	ILE	0	0.004	0.007	12.177	0.125	0.125	0.000	0.000	0.000	0.000
89	A	623	GLY	0	0.039	0.003	13.980	0.075	0.075	0.000	0.000	0.000	0.000
90	A	624	ASP	-1	-0.777	-0.869	15.654	-0.519	-0.519	0.000	0.000	0.000	0.000
91	A	625	ILE	0	-0.042	-0.015	18.221	0.054	0.054	0.000	0.000	0.000	0.000
92	A	626	LEU	0	-0.014	-0.014	16.143	0.048	0.048	0.000	0.000	0.000	0.000
93	A	627	LEU	0	0.012	0.013	19.502	0.046	0.046	0.000	0.000	0.000	0.000
94	A	628	ARG	1	0.844	0.913	21.203	0.398	0.398	0.000	0.000	0.000	0.000
95	A	629	ASN	0	-0.007	-0.020	23.027	0.060	0.060	0.000	0.000	0.000	0.000
96	A	630	MET	0	-0.001	0.011	21.797	0.020	0.020	0.000	0.000	0.000	0.000
97	A	631	ARG	1	0.948	0.976	24.908	0.303	0.303	0.000	0.000	0.000	0.000
98	A	632	GLN	0	-0.018	0.003	27.227	0.031	0.031	0.000	0.000	0.000	0.000
99	A	633	LEU	0	0.006	-0.007	26.332	0.013	0.013	0.000	0.000	0.000	0.000
100	A	634	LYS	1	0.864	0.945	29.485	0.237	0.237	0.000	0.000	0.000	0.000
101	A	635	GLU	-1	-0.873	-0.929	31.167	-0.185	-0.185	0.000	0.000	0.000	0.000
102	A	636	PHE	0	-0.051	-0.037	31.888	0.011	0.011	0.000	0.000	0.000	0.000
103	A	637	THR	0	-0.064	-0.031	32.666	0.004	0.004	0.000	0.000	0.000	0.000
104	A	638	SER	0	0.014	0.006	34.995	0.004	0.004	0.000	0.000	0.000	0.000
105	A	639	TYR	0	0.039	0.035	36.726	0.007	0.007	0.000	0.000	0.000	0.000
106	A	640	PHE	0	0.018	0.001	31.424	0.004	0.004	0.000	0.000	0.000	0.000
107	A	641	GLN	0	-0.045	-0.022	36.379	0.012	0.012	0.000	0.000	0.000	0.000
108	A	642	ARG	1	0.909	0.961	38.846	0.149	0.149	0.000	0.000	0.000	0.000
109	A	643	HIS	0	0.038	0.015	34.910	0.012	0.012	0.000	0.000	0.000	0.000
110	A	644	ASP	-1	-0.933	-0.974	39.415	-0.144	-0.144	0.000	0.000	0.000	0.000
111	A	645	GLU	-1	-0.879	-0.947	41.126	-0.109	-0.109	0.000	0.000	0.000	0.000
112	A	646	VAL	0	-0.031	-0.012	41.458	0.006	0.006	0.000	0.000	0.000	0.000
113	A	647	LEU	0	-0.036	-0.020	39.249	0.004	0.004	0.000	0.000	0.000	0.000
114	A	648	THR	0	-0.028	-0.013	42.655	0.007	0.007	0.000	0.000	0.000	0.000
115	A	649	GLU	-1	-0.809	-0.903	45.845	-0.096	-0.096	0.000	0.000	0.000	0.000
116	A	650	LEU	0	0.016	0.006	43.140	0.005	0.005	0.000	0.000	0.000	0.000
117	A	651	GLU	-1	-0.803	-0.865	46.525	-0.102	-0.102	0.000	0.000	0.000	0.000
118	A	652	LYS	1	0.861	0.905	48.111	0.105	0.105	0.000	0.000	0.000	0.000
119	A	653	ALA	0	0.010	0.022	50.234	0.005	0.005	0.000	0.000	0.000	0.000
120	A	654	THR	0	-0.058	-0.032	48.694	0.003	0.003	0.000	0.000	0.000	0.000
121	A	655	LYS	1	0.914	0.941	50.025	0.098	0.098	0.000	0.000	0.000	0.000
122	A	656	HIS	0	-0.070	-0.042	53.817	0.005	0.005	0.000	0.000	0.000	0.000
123	A	657	CYS	0	-0.037	0.027	54.476	0.004	0.004	0.000	0.000	0.000	0.000
124	A	658	LYS	1	0.824	0.892	54.915	0.077	0.077	0.000	0.000	0.000	0.000
125	A	659	LYS	1	0.888	0.936	54.967	0.078	0.078	0.000	0.000	0.000	0.000
126	A	660	LEU	0	0.051	-0.019	48.898	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	661	GLU	-1	-0.850	-0.906	50.590	-0.088	-0.088	0.000	0.000	0.000	0.000
128	A	662	ALA	0	-0.042	-0.019	50.786	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	663	VAL	0	0.030	0.012	48.603	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	664	TYR	0	-0.017	-0.006	43.325	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	665	LYS	1	0.891	0.950	46.110	0.083	0.083	0.000	0.000	0.000	0.000
132	A	666	GLU	-1	-0.950	-0.997	46.772	-0.087	-0.087	0.000	0.000	0.000	0.000
133	A	667	PHE	0	-0.004	-0.007	40.341	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	668	GLU	-1	-0.840	-0.947	41.998	-0.133	-0.133	0.000	0.000	0.000	0.000
135	A	669	LEU	0	-0.071	-0.018	42.116	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	670	GLN	0	-0.015	0.011	41.746	0.002	0.002	0.000	0.000	0.000	0.000
137	A	671	LYS	1	0.860	0.923	36.898	0.125	0.125	0.000	0.000	0.000	0.000
138	A	672	VAL	0	-0.001	-0.001	36.854	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	673	CYS	0	-0.043	0.014	36.274	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	674	TYR	0	-0.080	-0.081	29.947	0.002	0.002	0.000	0.000	0.000	0.000
141	A	675	LEU	0	-0.081	-0.034	31.034	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	676	PRO	0	0.022	0.005	35.430	0.003	0.003	0.000	0.000	0.000	0.000
143	A	677	LEU	0	0.036	0.015	37.218	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	678	ASN	0	0.027	0.000	38.415	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	679	THR	0	-0.001	-0.008	32.882	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	680	PHE	0	-0.024	-0.009	32.399	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	681	LEU	0	0.010	0.002	34.124	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	682	LEU	0	0.007	0.008	32.782	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	683	LYS	1	0.892	0.958	28.133	0.252	0.252	0.000	0.000	0.000	0.000
150	A	684	PRO	0	0.038	0.032	29.179	-0.022	-0.022	0.000	0.000	0.000	0.000
151	A	685	VAL	0	0.031	0.016	29.633	-0.017	-0.017	0.000	0.000	0.000	0.000
152	A	686	GLN	0	-0.013	-0.017	27.898	-0.023	-0.023	0.000	0.000	0.000	0.000
153	A	687	ARG	1	0.827	0.928	20.852	0.427	0.427	0.000	0.000	0.000	0.000
154	A	688	LEU	0	0.036	0.012	24.512	-0.038	-0.038	0.000	0.000	0.000	0.000
155	A	689	VAL	0	-0.002	0.008	23.902	-0.028	-0.028	0.000	0.000	0.000	0.000
156	A	690	HIS	0	-0.032	-0.018	21.304	-0.072	-0.072	0.000	0.000	0.000	0.000
157	A	691	TYR	0	-0.082	-0.081	19.900	-0.061	-0.061	0.000	0.000	0.000	0.000
158	A	692	ARG	1	0.985	1.006	19.325	0.334	0.334	0.000	0.000	0.000	0.000
159	A	693	LEU	0	-0.032	-0.014	18.867	-0.053	-0.053	0.000	0.000	0.000	0.000
160	A	694	LEU	0	-0.032	-0.021	15.278	-0.096	-0.096	0.000	0.000	0.000	0.000
161	A	695	LEU	0	0.045	0.003	14.545	-0.138	-0.138	0.000	0.000	0.000	0.000
162	A	696	SER	0	-0.032	-0.021	14.994	-0.043	-0.043	0.000	0.000	0.000	0.000
163	A	697	ARG	1	0.844	0.935	11.441	1.115	1.115	0.000	0.000	0.000	0.000
164	A	698	LEU	0	0.017	-0.002	9.851	-0.248	-0.248	0.000	0.000	0.000	0.000
165	A	699	CYS	0	-0.073	-0.027	10.012	-0.190	-0.190	0.000	0.000	0.000	0.000
166	A	700	ALA	0	-0.016	0.013	10.072	0.121	0.121	0.000	0.000	0.000	0.000
167	A	701	HIS	0	-0.066	-0.027	2.352	-2.764	-3.035	6.022	-3.114	-2.637	-0.020
168	A	702	TYR	0	0.030	0.005	5.911	-0.786	-0.786	0.000	0.000	0.000	0.000
169	A	703	SER	0	-0.017	0.001	6.986	0.455	0.455	0.000	0.000	0.000	0.000
170	A	704	PRO	0	-0.014	-0.023	9.215	-0.108	-0.108	0.000	0.000	0.000	0.000
171	A	705	GLY	0	0.045	0.028	9.487	0.178	0.178	0.000	0.000	0.000	0.000
172	A	706	HIS	0	-0.005	0.016	5.149	0.530	0.530	0.000	0.000	0.000	0.000
173	A	707	ARG	1	0.931	0.949	7.311	1.423	1.423	0.000	0.000	0.000	0.000
174	A	708	ASP	-1	-0.739	-0.839	10.279	-0.931	-0.931	0.000	0.000	0.000	0.000
175	A	709	TYR	0	0.019	0.017	10.528	-0.035	-0.035	0.000	0.000	0.000	0.000
176	A	710	ALA	0	0.007	-0.006	12.254	0.047	0.047	0.000	0.000	0.000	0.000
177	A	711	ASP	-1	-0.776	-0.864	15.479	-0.492	-0.492	0.000	0.000	0.000	0.000
178	A	712	CYS	0	-0.005	-0.012	13.135	0.020	0.020	0.000	0.000	0.000	0.000
179	A	713	HIS	0	0.028	0.019	14.156	0.049	0.049	0.000	0.000	0.000	0.000
180	A	714	GLU	-1	-0.923	-0.957	17.794	-0.283	-0.283	0.000	0.000	0.000	0.000
181	A	715	ALA	0	-0.020	-0.016	18.494	0.030	0.030	0.000	0.000	0.000	0.000
182	A	716	LEU	0	-0.027	-0.013	17.299	0.026	0.026	0.000	0.000	0.000	0.000
183	A	717	LYS	1	0.890	0.958	20.056	0.293	0.293	0.000	0.000	0.000	0.000
184	A	718	ALA	0	0.025	0.014	22.978	0.029	0.029	0.000	0.000	0.000	0.000
185	A	719	ILE	0	0.037	0.015	21.466	0.023	0.023	0.000	0.000	0.000	0.000
186	A	720	THR	0	-0.048	-0.055	22.590	0.014	0.014	0.000	0.000	0.000	0.000
187	A	721	GLU	-1	-0.888	-0.940	24.989	-0.229	-0.229	0.000	0.000	0.000	0.000
188	A	722	VAL	0	-0.012	0.004	27.455	0.022	0.022	0.000	0.000	0.000	0.000
189	A	723	THR	0	-0.059	-0.041	25.376	0.014	0.014	0.000	0.000	0.000	0.000
190	A	724	THR	0	-0.024	-0.020	28.447	0.017	0.017	0.000	0.000	0.000	0.000
191	A	725	GLU	-1	-0.857	-0.926	30.498	-0.186	-0.186	0.000	0.000	0.000	0.000
192	A	726	LEU	0	-0.011	-0.003	31.617	0.013	0.013	0.000	0.000	0.000	0.000
193	A	727	GLN	0	0.051	0.029	29.322	0.008	0.008	0.000	0.000	0.000	0.000
194	A	728	GLN	0	0.007	0.000	32.608	0.004	0.004	0.000	0.000	0.000	0.000
195	A	729	SER	0	0.041	0.000	35.925	0.004	0.004	0.000	0.000	0.000	0.000
196	A	730	LEU	0	-0.027	0.008	29.825	0.003	0.003	0.000	0.000	0.000	0.000
197	A	731	THR	0	0.018	0.016	33.709	0.003	0.003	0.000	0.000	0.000	0.000
198	A	732	ARG	1	0.901	0.950	35.436	0.142	0.142	0.000	0.000	0.000	0.000
199	A	733	LEU	0	0.008	0.015	35.159	0.008	0.008	0.000	0.000	0.000	0.000
200	A	734	GLU	-1	-0.921	-0.977	31.120	-0.227	-0.227	0.000	0.000	0.000	0.000
201	A	735	ASN	0	-0.024	-0.013	35.847	0.003	0.003	0.000	0.000	0.000	0.000
202	A	736	LEU	0	-0.015	-0.006	38.931	0.006	0.006	0.000	0.000	0.000	0.000
203	A	737	GLN	0	0.007	0.000	37.006	0.005	0.005	0.000	0.000	0.000	0.000
204	A	738	LYS	1	0.930	0.973	37.524	0.148	0.148	0.000	0.000	0.000	0.000
205	A	739	LEU	0	-0.024	-0.025	39.774	0.007	0.007	0.000	0.000	0.000	0.000
206	A	740	THR	0	0.007	-0.011	42.072	0.008	0.008	0.000	0.000	0.000	0.000
207	A	741	GLU	-1	-0.982	-0.975	38.748	-0.146	-0.146	0.000	0.000	0.000	0.000
208	A	742	LEU	0	-0.027	-0.017	42.140	0.006	0.006	0.000	0.000	0.000	0.000
209	A	743	GLN	0	-0.068	-0.026	44.512	0.006	0.006	0.000	0.000	0.000	0.000
210	A	744	ARG	1	0.924	0.972	44.802	0.114	0.114	0.000	0.000	0.000	0.000
211	A	745	ASP	-1	-0.901	-0.948	42.932	-0.114	-0.114	0.000	0.000	0.000	0.000
212	A	746	LEU	0	-0.095	-0.047	46.184	0.005	0.005	0.000	0.000	0.000	0.000
213	A	747	VAL	0	0.019	-0.002	49.063	0.002	0.002	0.000	0.000	0.000	0.000
214	A	748	GLY	0	-0.045	-0.037	52.722	0.001	0.001	0.000	0.000	0.000	0.000
215	A	749	VAL	0	-0.026	-0.009	50.345	0.001	0.001	0.000	0.000	0.000	0.000
216	A	750	GLU	-1	-0.829	-0.919	53.229	-0.080	-0.080	0.000	0.000	0.000	0.000
217	A	751	ASN	0	-0.073	-0.053	53.078	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	752	LEU	0	0.004	0.018	46.342	0.000	0.000	0.000	0.000	0.000	0.000
219	A	753	ILE	0	0.011	0.020	46.086	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	754	ALA	0	-0.002	-0.007	47.538	0.004	0.004	0.000	0.000	0.000	0.000
221	A	755	PRO	0	-0.023	-0.020	47.000	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	756	GLY	0	0.008	0.021	46.248	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	757	ARG	1	0.864	0.922	45.480	0.087	0.087	0.000	0.000	0.000	0.000
224	A	758	GLU	-1	-0.826	-0.894	41.020	-0.134	-0.134	0.000	0.000	0.000	0.000
225	A	759	PHE	0	-0.024	-0.019	37.240	0.007	0.007	0.000	0.000	0.000	0.000
226	A	760	ILE	0	-0.015	-0.003	39.410	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	761	ARG	1	0.886	0.931	36.208	0.117	0.117	0.000	0.000	0.000	0.000
228	A	762	GLU	-1	-0.827	-0.898	38.927	-0.125	-0.125	0.000	0.000	0.000	0.000
229	A	763	GLY	0	0.025	-0.003	39.677	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	764	CYS	0	-0.060	-0.002	41.581	0.007	0.007	0.000	0.000	0.000	0.000
231	A	765	LEU	0	0.010	0.028	43.540	0.000	0.000	0.000	0.000	0.000	0.000
232	A	766	HIS	0	-0.003	-0.009	46.291	0.004	0.004	0.000	0.000	0.000	0.000
233	A	767	LYS	1	0.964	0.999	49.551	0.061	0.061	0.000	0.000	0.000	0.000
234	A	768	LEU	0	0.065	0.035	52.622	0.001	0.001	0.000	0.000	0.000	0.000
235	A	769	THR	0	-0.114	-0.058	55.565	0.001	0.001	0.000	0.000	0.000	0.000
236	A	770	LYS	1	0.995	0.974	58.632	0.041	0.041	0.000	0.000	0.000	0.000
237	A	771	LYS	1	0.925	0.961	59.652	0.045	0.045	0.000	0.000	0.000	0.000
238	A	772	GLY	0	0.071	0.048	57.494	0.001	0.001	0.000	0.000	0.000	0.000
239	A	773	LEU	0	0.045	0.027	50.854	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	774	GLN	0	-0.011	-0.003	52.926	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	775	GLN	0	-0.014	-0.015	45.250	0.002	0.002	0.000	0.000	0.000	0.000
242	A	776	ARG	1	0.778	0.882	48.633	0.066	0.066	0.000	0.000	0.000	0.000
243	A	777	MET	0	-0.012	0.003	42.419	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	778	PHE	0	-0.015	-0.002	45.524	0.005	0.005	0.000	0.000	0.000	0.000
245	A	779	PHE	0	0.062	0.012	43.442	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	780	LEU	0	-0.021	0.001	42.689	0.005	0.005	0.000	0.000	0.000	0.000
247	A	781	PHE	0	0.043	0.017	43.217	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	782	SER	0	0.048	0.004	44.261	0.003	0.003	0.000	0.000	0.000	0.000
249	A	783	ASP	-1	-0.841	-0.918	45.684	-0.085	-0.085	0.000	0.000	0.000	0.000
250	A	784	MET	0	-0.062	-0.022	48.700	0.005	0.005	0.000	0.000	0.000	0.000
251	A	785	LEU	0	0.011	0.008	47.190	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	786	LEU	0	0.016	0.018	48.314	0.005	0.005	0.000	0.000	0.000	0.000
253	A	787	TYR	0	0.004	0.000	48.790	0.000	0.000	0.000	0.000	0.000	0.000
254	A	788	THR	0	0.061	0.038	49.355	0.002	0.002	0.000	0.000	0.000	0.000
255	A	789	SER	0	-0.111	-0.049	51.606	0.004	0.004	0.000	0.000	0.000	0.000
256	A	790	LYS	1	0.951	0.952	54.127	0.050	0.050	0.000	0.000	0.000	0.000
257	A	791	SER	0	0.048	0.017	53.185	0.000	0.000	0.000	0.000	0.000	0.000
258	A	792	VAL	0	-0.031	-0.012	55.169	0.002	0.002	0.000	0.000	0.000	0.000
259	A	793	THR	0	0.025	-0.006	56.202	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	794	GLY	0	0.045	0.035	55.596	0.001	0.001	0.000	0.000	0.000	0.000
261	A	795	ALA	0	-0.024	0.007	55.617	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	796	SER	0	0.061	0.030	50.595	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	797	HIS	0	-0.002	-0.002	48.283	0.004	0.004	0.000	0.000	0.000	0.000
264	A	798	PHE	0	0.038	-0.002	44.851	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	799	ARG	1	0.903	0.976	49.632	0.066	0.066	0.000	0.000	0.000	0.000
266	A	800	ILE	0	0.063	0.042	49.301	0.002	0.002	0.000	0.000	0.000	0.000
267	A	801	ARG	1	0.831	0.920	53.062	0.061	0.061	0.000	0.000	0.000	0.000
268	A	802	GLY	0	0.008	-0.017	54.674	0.003	0.003	0.000	0.000	0.000	0.000
269	A	803	PHE	0	0.047	0.019	52.991	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	804	LEU	0	-0.077	-0.039	52.891	0.004	0.004	0.000	0.000	0.000	0.000
271	A	805	PRO	0	0.031	0.009	52.616	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	806	LEU	0	0.056	0.039	47.467	0.002	0.002	0.000	0.000	0.000	0.000
273	A	807	ARG	1	0.947	1.016	52.200	0.060	0.060	0.000	0.000	0.000	0.000
274	A	808	GLY	0	0.030	-0.033	55.024	0.001	0.001	0.000	0.000	0.000	0.000
275	A	809	MET	0	-0.122	-0.027	49.686	0.003	0.003	0.000	0.000	0.000	0.000
276	A	810	LEU	0	0.035	0.023	52.861	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	811	VAL	0	-0.066	-0.038	48.003	0.000	0.000	0.000	0.000	0.000	0.000
278	A	812	GLU	-1	-0.854	-0.931	51.135	-0.054	-0.054	0.000	0.000	0.000	0.000
279	A	813	GLU	-1	-0.914	-0.972	47.481	-0.061	-0.061	0.000	0.000	0.000	0.000
280	A	814	SER	0	-0.035	-0.026	50.589	0.002	0.002	0.000	0.000	0.000	0.000
281	A	815	GLU	-1	-0.922	-0.956	52.017	-0.043	-0.043	0.000	0.000	0.000	0.000
282	A	816	ASN	0	-0.037	0.010	53.794	0.003	0.003	0.000	0.000	0.000	0.000
283	A	817	GLU	-1	-0.892	-0.965	53.934	-0.041	-0.041	0.000	0.000	0.000	0.000
284	A	818	TRP	0	0.015	-0.012	53.156	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	819	SER	0	0.014	0.002	49.153	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	820	VAL	0	-0.016	-0.012	48.166	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	821	LEU	0	-0.012	-0.019	47.918	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	822	HIS	0	-0.025	-0.005	44.063	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	823	CYS	0	-0.047	-0.009	46.996	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	824	PHE	0	0.046	0.026	46.086	0.001	0.001	0.000	0.000	0.000	0.000
291	A	825	THR	0	-0.001	-0.016	50.475	0.000	0.000	0.000	0.000	0.000	0.000
292	A	826	ILE	0	-0.036	-0.011	49.303	0.000	0.000	0.000	0.000	0.000	0.000
293	A	827	TYR	0	0.019	0.005	53.387	0.001	0.001	0.000	0.000	0.000	0.000
294	A	828	ALA	0	0.045	0.006	55.740	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	829	ALA	0	0.019	0.002	56.832	0.002	0.002	0.000	0.000	0.000	0.000
296	A	830	GLN	0	0.002	0.006	59.572	0.001	0.001	0.000	0.000	0.000	0.000
297	A	831	LYS	1	0.854	0.932	58.412	0.053	0.053	0.000	0.000	0.000	0.000
298	A	832	THR	0	0.080	0.042	57.594	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	833	ILE	0	-0.107	-0.054	52.640	0.002	0.002	0.000	0.000	0.000	0.000
300	A	834	VAL	0	0.086	0.065	53.691	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	835	VAL	0	-0.057	-0.044	48.769	0.000	0.000	0.000	0.000	0.000	0.000
302	A	836	ALA	0	0.044	0.031	48.674	0.000	0.000	0.000	0.000	0.000	0.000
303	A	837	ALA	0	0.018	0.017	43.067	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	838	SER	0	-0.011	-0.004	40.208	0.004	0.004	0.000	0.000	0.000	0.000
305	A	839	THR	0	0.002	-0.004	38.852	0.001	0.001	0.000	0.000	0.000	0.000
306	A	840	ARG	1	0.991	0.991	40.556	0.066	0.066	0.000	0.000	0.000	0.000
307	A	841	LEU	0	0.027	0.006	34.075	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	842	GLU	-1	-0.889	-0.952	38.178	-0.112	-0.112	0.000	0.000	0.000	0.000
309	A	843	LYS	1	0.953	0.983	39.633	0.064	0.064	0.000	0.000	0.000	0.000
310	A	844	GLU	-1	-0.892	-0.951	39.316	-0.083	-0.083	0.000	0.000	0.000	0.000
311	A	845	LYS	1	0.922	0.966	33.588	0.137	0.137	0.000	0.000	0.000	0.000
312	A	846	TRP	0	0.005	-0.008	39.293	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	847	MET	0	-0.052	-0.017	42.341	0.002	0.002	0.000	0.000	0.000	0.000
314	A	848	GLN	0	-0.018	-0.007	37.903	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	849	ASP	-1	-0.794	-0.910	38.683	-0.126	-0.126	0.000	0.000	0.000	0.000
316	A	850	LEU	0	-0.024	-0.009	41.593	0.001	0.001	0.000	0.000	0.000	0.000
317	A	851	ASN	0	0.022	-0.004	45.346	0.002	0.002	0.000	0.000	0.000	0.000
318	A	852	ALA	0	-0.015	-0.002	41.965	0.002	0.002	0.000	0.000	0.000	0.000
319	A	853	ALA	0	0.020	0.009	43.695	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	854	ILE	0	-0.025	-0.016	45.036	0.002	0.002	0.000	0.000	0.000	0.000
321	A	855	GLN	0	-0.043	-0.018	46.619	0.002	0.002	0.000	0.000	0.000	0.000
322	A	856	ALA	0	0.024	0.016	44.378	0.002	0.002	0.000	0.000	0.000	0.000
323	A	857	ALA	0	0.018	0.037	46.450	0.000	0.000	0.000	0.000	0.000	0.000
324	A	858	LYS	1	0.778	0.879	49.424	0.076	0.076	0.000	0.000	0.000	0.000
325	A	859	THR	0	0.033	0.020	51.071	0.001	0.001	0.000	0.000	0.000	0.000
326	A	860	ILE	0	-0.048	-0.027	53.929	0.003	0.003	0.000	0.000	0.000	0.000
327	A	861	GLY	0	0.000	-0.004	54.133	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	862	ASP	-1	-0.851	-0.919	54.576	-0.072	-0.072	0.000	0.000	0.000	0.000
329	A	863	SER	0	-0.087	-0.042	53.308	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	864	PRO	0	0.004	-0.015	54.589	0.002	0.002	0.000	0.000	0.000	0.000
331	A	865	PRO	0	0.011	0.022	55.222	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	866	VAL	0	0.041	0.015	52.435	0.000	0.000	0.000	0.000	0.000	0.000
333	A	867	LEU	0	-0.062	-0.022	55.325	0.004	0.004	0.000	0.000	0.000	0.000
334	A	868	LEU	0	-0.011	0.009	54.742	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	907	ASN	0	-0.026	-0.021	36.958	0.007	0.007	0.000	0.000	0.000	0.000
336	A	908	THR	0	0.108	0.059	37.182	-0.006	-0.006	0.000	0.000	0.000	0.000
337	A	909	THR	0	0.059	0.009	34.524	0.002	0.002	0.000	0.000	0.000	0.000
338	A	910	MET	0	0.064	0.045	36.913	0.006	0.006	0.000	0.000	0.000	0.000
339	A	911	HIS	0	-0.029	-0.025	40.223	0.011	0.011	0.000	0.000	0.000	0.000
340	A	912	VAL	0	-0.009	-0.010	34.886	0.005	0.005	0.000	0.000	0.000	0.000
341	A	913	CYS	0	-0.036	-0.010	38.029	0.001	0.001	0.000	0.000	0.000	0.000
342	A	914	TRP	0	0.018	-0.003	39.594	0.005	0.005	0.000	0.000	0.000	0.000
343	A	915	TYR	0	-0.022	-0.008	40.463	0.005	0.005	0.000	0.000	0.000	0.000
344	A	916	ARG	1	0.809	0.918	33.425	0.136	0.136	0.000	0.000	0.000	0.000
345	A	917	ASN	0	-0.052	-0.017	39.356	0.002	0.002	0.000	0.000	0.000	0.000
346	A	918	THR	0	0.043	0.025	35.647	0.001	0.001	0.000	0.000	0.000	0.000
347	A	919	SER	0	-0.005	-0.019	37.414	0.007	0.007	0.000	0.000	0.000	0.000
348	A	920	VAL	0	-0.029	-0.006	33.648	-0.006	-0.006	0.000	0.000	0.000	0.000
349	A	921	SER	0	-0.019	-0.013	33.865	0.005	0.005	0.000	0.000	0.000	0.000
350	A	922	ARG	1	0.924	0.948	34.262	0.137	0.137	0.000	0.000	0.000	0.000
351	A	923	ALA	0	0.004	0.000	31.426	-0.010	-0.010	0.000	0.000	0.000	0.000
352	A	924	ASP	-1	-0.822	-0.911	29.959	-0.195	-0.195	0.000	0.000	0.000	0.000
353	A	925	HIS	0	0.022	0.001	29.296	-0.011	-0.011	0.000	0.000	0.000	0.000
354	A	926	SER	0	0.039	0.024	28.920	-0.011	-0.011	0.000	0.000	0.000	0.000
355	A	927	ALA	0	0.019	0.017	25.605	-0.021	-0.021	0.000	0.000	0.000	0.000
356	A	928	ALA	0	-0.039	-0.007	24.917	-0.022	-0.022	0.000	0.000	0.000	0.000
357	A	929	VAL	0	-0.028	-0.018	25.651	-0.014	-0.014	0.000	0.000	0.000	0.000
358	A	930	GLU	-1	-0.892	-0.948	22.544	-0.404	-0.404	0.000	0.000	0.000	0.000
359	A	931	ASN	0	-0.105	-0.081	20.527	-0.086	-0.086	0.000	0.000	0.000	0.000
360	A	932	GLN	0	0.000	0.005	21.571	-0.010	-0.010	0.000	0.000	0.000	0.000
361	A	933	LEU	0	-0.020	-0.001	16.413	-0.044	-0.044	0.000	0.000	0.000	0.000
362	A	934	SER	0	-0.024	-0.042	19.677	0.052	0.052	0.000	0.000	0.000	0.000
363	A	935	GLY	0	0.004	-0.001	18.616	-0.063	-0.063	0.000	0.000	0.000	0.000
364	A	936	TYR	0	-0.025	0.000	18.754	0.054	0.054	0.000	0.000	0.000	0.000
365	A	937	LEU	0	0.023	0.022	18.736	-0.020	-0.020	0.000	0.000	0.000	0.000
366	A	938	LEU	0	-0.041	-0.017	20.744	0.023	0.023	0.000	0.000	0.000	0.000
367	A	939	ARG	1	0.923	0.967	23.368	0.133	0.133	0.000	0.000	0.000	0.000
368	A	940	LYS	1	0.766	0.890	26.218	0.061	0.061	0.000	0.000	0.000	0.000
369	A	941	PHE	0	0.077	0.022	28.092	-0.005	-0.005	0.000	0.000	0.000	0.000
370	A	942	LYS	1	0.973	1.013	31.380	0.075	0.075	0.000	0.000	0.000	0.000
371	A	943	ASN	0	-0.098	-0.078	29.791	-0.005	-0.005	0.000	0.000	0.000	0.000
372	A	944	SER	0	0.003	-0.001	30.923	-0.006	-0.006	0.000	0.000	0.000	0.000
373	A	945	ASN	0	-0.032	-0.008	32.555	0.006	0.006	0.000	0.000	0.000	0.000
374	A	946	GLY	0	0.053	0.044	30.944	0.001	0.001	0.000	0.000	0.000	0.000
375	A	947	TRP	0	-0.066	-0.051	23.774	-0.016	-0.016	0.000	0.000	0.000	0.000
376	A	948	GLN	0	0.091	0.066	27.604	0.006	0.006	0.000	0.000	0.000	0.000
377	A	949	LYS	1	0.926	0.973	21.708	0.197	0.197	0.000	0.000	0.000	0.000
378	A	950	LEU	0	-0.054	-0.041	24.673	0.014	0.014	0.000	0.000	0.000	0.000
379	A	951	TRP	0	0.024	0.017	20.723	-0.029	-0.029	0.000	0.000	0.000	0.000
380	A	952	VAL	0	-0.019	-0.018	22.714	0.019	0.019	0.000	0.000	0.000	0.000
381	A	953	VAL	0	0.031	0.019	22.959	-0.030	-0.030	0.000	0.000	0.000	0.000
382	A	954	PHE	0	0.003	-0.003	22.632	0.036	0.036	0.000	0.000	0.000	0.000
383	A	955	THR	0	0.023	0.009	24.326	-0.018	-0.018	0.000	0.000	0.000	0.000
384	A	956	ASN	0	0.065	0.019	27.084	0.002	0.002	0.000	0.000	0.000	0.000
385	A	957	PHE	0	0.021	0.012	28.145	0.015	0.015	0.000	0.000	0.000	0.000
386	A	958	CYS	0	-0.063	-0.011	28.687	0.019	0.019	0.000	0.000	0.000	0.000
387	A	959	LEU	0	0.000	0.016	24.069	-0.017	-0.017	0.000	0.000	0.000	0.000
388	A	960	PHE	0	0.010	0.001	27.315	0.024	0.024	0.000	0.000	0.000	0.000
389	A	961	PHE	0	-0.009	-0.017	26.496	-0.013	-0.013	0.000	0.000	0.000	0.000
390	A	962	TYR	0	0.096	0.058	27.641	0.016	0.016	0.000	0.000	0.000	0.000
391	A	963	LYS	1	0.876	0.949	27.988	0.136	0.136	0.000	0.000	0.000	0.000
392	A	964	THR	0	0.010	-0.003	27.641	0.000	0.000	0.000	0.000	0.000	0.000
393	A	965	HIS	0	-0.020	-0.020	24.272	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	966	GLN	0	-0.007	-0.013	26.193	-0.019	-0.019	0.000	0.000	0.000	0.000
395	A	967	ASP	-1	-0.816	-0.893	29.583	-0.158	-0.158	0.000	0.000	0.000	0.000
396	A	968	ASP	-1	-0.866	-0.933	31.666	-0.183	-0.183	0.000	0.000	0.000	0.000
397	A	969	TYR	0	0.000	-0.015	33.779	0.006	0.006	0.000	0.000	0.000	0.000
398	A	970	PRO	0	0.001	0.019	31.735	0.000	0.000	0.000	0.000	0.000	0.000
399	A	971	LEU	0	-0.029	-0.023	32.162	0.011	0.011	0.000	0.000	0.000	0.000
400	A	972	ALA	0	-0.035	-0.012	32.300	0.011	0.011	0.000	0.000	0.000	0.000
401	A	973	SER	0	-0.016	-0.005	31.657	-0.010	-0.010	0.000	0.000	0.000	0.000
402	A	974	LEU	0	-0.026	-0.014	28.953	0.012	0.012	0.000	0.000	0.000	0.000
403	A	975	PRO	0	0.078	0.031	30.014	-0.014	-0.014	0.000	0.000	0.000	0.000
404	A	976	LEU	0	-0.006	-0.022	25.990	0.009	0.009	0.000	0.000	0.000	0.000
405	A	977	LEU	0	0.011	0.014	29.748	0.000	0.000	0.000	0.000	0.000	0.000
406	A	978	GLY	0	0.045	0.018	31.174	0.012	0.012	0.000	0.000	0.000	0.000
407	A	979	TYR	0	-0.029	-0.010	28.202	0.013	0.013	0.000	0.000	0.000	0.000
408	A	980	SER	0	-0.014	-0.002	26.856	-0.007	-0.007	0.000	0.000	0.000	0.000
409	A	981	VAL	0	0.029	0.009	20.974	0.013	0.013	0.000	0.000	0.000	0.000
410	A	982	SER	0	-0.041	-0.012	22.850	0.007	0.007	0.000	0.000	0.000	0.000
411	A	983	LEU	0	0.088	0.039	18.319	-0.008	-0.008	0.000	0.000	0.000	0.000
412	A	984	PRO	0	-0.041	-0.023	22.476	0.009	0.009	0.000	0.000	0.000	0.000
413	A	985	ARG	1	0.854	0.909	25.040	0.085	0.085	0.000	0.000	0.000	0.000
414	A	986	GLU	-1	-0.830	-0.882	27.736	-0.014	-0.014	0.000	0.000	0.000	0.000
415	A	987	ALA	0	-0.048	-0.053	27.285	-0.014	-0.014	0.000	0.000	0.000	0.000
416	A	988	ASP	-1	-0.769	-0.862	29.254	-0.041	-0.041	0.000	0.000	0.000	0.000
417	A	989	SER	0	0.064	0.015	29.196	-0.005	-0.005	0.000	0.000	0.000	0.000
418	A	990	ILE	0	0.034	0.044	29.076	0.007	0.007	0.000	0.000	0.000	0.000
419	A	991	HIS	0	-0.005	-0.020	22.376	-0.028	-0.028	0.000	0.000	0.000	0.000
420	A	992	LYS	1	0.830	0.905	19.942	-0.006	-0.006	0.000	0.000	0.000	0.000
421	A	993	ASP	-1	-0.743	-0.860	16.732	0.033	0.033	0.000	0.000	0.000	0.000
422	A	994	TYR	0	0.030	0.032	12.403	-0.031	-0.031	0.000	0.000	0.000	0.000
423	A	995	VAL	0	0.018	0.002	16.556	-0.032	-0.032	0.000	0.000	0.000	0.000
424	A	996	PHE	0	0.002	0.003	18.409	0.014	0.014	0.000	0.000	0.000	0.000
425	A	997	LYS	1	0.923	0.960	20.971	0.101	0.101	0.000	0.000	0.000	0.000
426	A	998	LEU	0	-0.009	0.008	24.033	-0.009	-0.009	0.000	0.000	0.000	0.000
427	A	999	GLN	0	-0.008	-0.011	26.910	0.013	0.013	0.000	0.000	0.000	0.000
428	A	1000	PHE	0	0.065	0.018	30.089	-0.004	-0.004	0.000	0.000	0.000	0.000
429	A	1001	LYS	1	0.948	0.977	33.334	0.085	0.085	0.000	0.000	0.000	0.000
430	A	1002	SER	0	0.036	0.012	36.005	0.000	0.000	0.000	0.000	0.000	0.000
431	A	1003	HIS	0	-0.046	-0.011	34.069	0.000	0.000	0.000	0.000	0.000	0.000
432	A	1004	VAL	0	0.008	0.003	29.726	-0.006	-0.006	0.000	0.000	0.000	0.000
433	A	1005	TYR	0	-0.004	0.000	28.129	0.006	0.006	0.000	0.000	0.000	0.000
434	A	1006	PHE	0	0.003	-0.018	25.081	-0.003	-0.003	0.000	0.000	0.000	0.000
435	A	1007	PHE	0	0.034	0.011	21.670	0.006	0.006	0.000	0.000	0.000	0.000
436	A	1008	ARG	1	0.821	0.903	16.711	0.100	0.100	0.000	0.000	0.000	0.000
437	A	1009	ALA	0	0.046	0.021	14.838	-0.013	-0.013	0.000	0.000	0.000	0.000
438	A	1010	GLU	-1	-0.946	-0.974	14.566	-0.262	-0.262	0.000	0.000	0.000	0.000
439	A	1011	SER	0	-0.004	-0.006	8.715	0.081	0.081	0.000	0.000	0.000	0.000
440	A	1012	LYS	1	0.950	0.958	6.953	1.006	1.006	0.000	0.000	0.000	0.000
441	A	1013	TYR	0	0.081	0.043	6.239	0.280	0.280	0.000	0.000	0.000	0.000
442	A	1014	THR	0	0.001	-0.011	8.311	0.085	0.085	0.000	0.000	0.000	0.000
443	A	1015	PHE	0	-0.061	-0.024	11.438	0.121	0.121	0.000	0.000	0.000	0.000
444	A	1016	GLU	-1	-0.881	-0.944	9.890	-0.764	-0.764	0.000	0.000	0.000	0.000
445	A	1017	ARG	1	0.905	0.961	11.869	0.777	0.777	0.000	0.000	0.000	0.000
446	A	1018	TRP	0	0.036	0.009	13.610	0.086	0.086	0.000	0.000	0.000	0.000
447	A	1019	MET	0	-0.050	-0.034	16.239	0.059	0.059	0.000	0.000	0.000	0.000
448	A	1020	ASP	-1	-0.896	-0.946	15.405	-0.554	-0.554	0.000	0.000	0.000	0.000
449	A	1021	VAL	0	0.008	0.000	17.464	0.041	0.041	0.000	0.000	0.000	0.000
450	A	1022	ILE	0	-0.041	-0.014	19.649	0.043	0.043	0.000	0.000	0.000	0.000
451	A	1023	LYS	1	0.867	0.936	19.281	0.315	0.315	0.000	0.000	0.000	0.000
452	A	1024	ARG	1	0.852	0.946	16.351	0.541	0.541	0.000	0.000	0.000	0.000
453	A	1025	ALA	0	0.043	0.039	23.020	0.005	0.005	0.000	0.000	0.000	0.000
454	A	1026	SER	0	-0.058	-0.020	25.901	0.022	0.022	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:535:MET)