FMO DATABASE

FMODB ID: GYY81

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	OptAll
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	-9050025.146358
FMO2-HF: Nuclear repulsion	8864172.731716
FMO2-HF: Total energy	-185852.414643
FMO2-MP2: Total energy	-186395.011589

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.
-16.173	-12.073	14.698	-8.786	-10.013	-0.077

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 : -0.005 / q_NPA : 0.003

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	-0.889	-0.948	2.234	-11.775	-7.070	3.134	-3.649	-4.190	-0.026
4	A	538	GLU	-1	-0.884	-0.953	1.845	-9.197	-12.031	9.688	-3.601	-3.253	-0.035
5	A	539	ALA	0	0.012	0.015	4.634	1.740	1.911	-0.001	-0.031	-0.139	0.000
6	A	540	TYR	0	-0.048	-0.058	6.793	1.219	1.219	0.000	0.000	0.000	0.000
7	A	541	PHE	0	0.013	-0.020	6.217	1.030	1.030	0.000	0.000	0.000	0.000
8	A	542	ILE	0	-0.021	0.002	8.284	0.518	0.518	0.000	0.000	0.000	0.000
9	A	543	ALA	0	0.023	0.016	10.836	0.346	0.346	0.000	0.000	0.000	0.000
10	A	544	LYS	1	0.871	0.942	11.826	1.572	1.572	0.000	0.000	0.000	0.000
11	A	545	GLU	-1	-0.769	-0.835	13.163	-0.782	-0.782	0.000	0.000	0.000	0.000
12	A	546	ILE	0	0.013	0.021	14.771	0.163	0.163	0.000	0.000	0.000	0.000
13	A	547	LEU	0	0.025	0.022	16.746	0.112	0.112	0.000	0.000	0.000	0.000
14	A	548	ALA	0	-0.027	-0.016	17.669	0.096	0.096	0.000	0.000	0.000	0.000
15	A	549	THR	0	0.004	-0.024	18.781	0.091	0.091	0.000	0.000	0.000	0.000
16	A	550	GLU	-1	-0.703	-0.817	20.859	-0.440	-0.440	0.000	0.000	0.000	0.000
17	A	551	ARG	1	0.828	0.883	21.891	0.579	0.579	0.000	0.000	0.000	0.000
18	A	552	THR	0	-0.044	-0.006	23.209	0.041	0.041	0.000	0.000	0.000	0.000
19	A	553	TYR	0	0.018	0.002	25.139	0.038	0.038	0.000	0.000	0.000	0.000
20	A	554	LEU	0	0.012	-0.001	26.443	0.030	0.030	0.000	0.000	0.000	0.000
21	A	555	LYS	1	0.836	0.926	28.142	0.318	0.318	0.000	0.000	0.000	0.000
22	A	556	ASP	-1	-0.765	-0.873	28.520	-0.289	-0.289	0.000	0.000	0.000	0.000
23	A	557	LEU	0	0.010	0.008	30.556	0.022	0.022	0.000	0.000	0.000	0.000
24	A	558	GLU	-1	-0.755	-0.820	32.599	-0.269	-0.269	0.000	0.000	0.000	0.000
25	A	559	VAL	0	-0.034	-0.009	33.988	0.017	0.017	0.000	0.000	0.000	0.000
26	A	560	ILE	0	0.015	0.003	36.431	0.016	0.016	0.000	0.000	0.000	0.000
27	A	561	THR	0	0.027	0.002	36.019	0.011	0.011	0.000	0.000	0.000	0.000
28	A	562	VAL	0	0.014	0.017	37.344	0.008	0.008	0.000	0.000	0.000	0.000
29	A	563	TRP	0	-0.002	-0.007	36.487	0.019	0.019	0.000	0.000	0.000	0.000
30	A	564	PHE	0	0.020	0.009	40.490	0.011	0.011	0.000	0.000	0.000	0.000
31	A	565	ARG	1	0.804	0.874	41.135	0.181	0.181	0.000	0.000	0.000	0.000
32	A	566	SER	0	-0.050	-0.028	43.657	0.009	0.009	0.000	0.000	0.000	0.000
33	A	567	VAL	0	-0.025	-0.020	45.037	0.008	0.008	0.000	0.000	0.000	0.000
34	A	568	LEU	0	0.000	-0.009	45.475	0.007	0.007	0.000	0.000	0.000	0.000
35	A	569	ILE	0	0.033	0.009	46.889	0.005	0.005	0.000	0.000	0.000	0.000
36	A	570	LYS	1	0.884	0.945	48.976	0.123	0.123	0.000	0.000	0.000	0.000
37	A	571	GLU	-1	-0.918	-0.945	51.400	-0.098	-0.098	0.000	0.000	0.000	0.000
38	A	572	GLU	-1	-0.896	-0.939	52.410	-0.106	-0.106	0.000	0.000	0.000	0.000
39	A	573	ALA	0	-0.030	-0.006	52.028	0.004	0.004	0.000	0.000	0.000	0.000
40	A	574	MET	0	0.001	0.006	46.390	0.000	0.000	0.000	0.000	0.000	0.000
41	A	575	PRO	0	0.035	0.015	51.924	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	576	ALA	0	0.079	0.029	51.939	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	577	ALA	0	0.014	0.013	51.012	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	578	LEU	0	0.012	0.007	47.150	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	579	MET	0	0.011	0.009	47.199	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	580	ALA	0	0.015	0.011	46.143	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	581	LEU	0	-0.007	0.012	45.133	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	582	LEU	0	0.021	0.012	41.213	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	583	PHE	0	-0.010	-0.014	41.168	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	584	SER	0	-0.020	-0.022	41.097	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	585	ASN	0	-0.056	-0.039	39.540	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	586	ILE	0	-0.042	-0.019	35.912	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	587	ASP	-1	-0.745	-0.856	36.174	-0.200	-0.200	0.000	0.000	0.000	0.000
54	A	588	PRO	0	0.056	0.037	36.557	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	589	VAL	0	-0.014	-0.003	31.796	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	590	TYR	0	-0.061	-0.073	32.088	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	591	GLU	-1	-0.939	-0.968	32.337	-0.230	-0.230	0.000	0.000	0.000	0.000
58	A	592	PHE	0	0.009	0.010	25.978	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	593	HIS	0	-0.022	-0.009	26.503	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	594	ARG	1	0.807	0.881	27.632	0.288	0.288	0.000	0.000	0.000	0.000
61	A	595	GLY	0	0.024	0.024	28.823	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	596	PHE	0	-0.019	-0.012	20.639	-0.040	-0.040	0.000	0.000	0.000	0.000
63	A	597	LEU	0	-0.007	-0.012	22.604	-0.050	-0.050	0.000	0.000	0.000	0.000
64	A	598	HIS	0	-0.013	0.006	23.299	-0.042	-0.042	0.000	0.000	0.000	0.000
65	A	599	GLU	-1	-0.780	-0.871	22.243	-0.480	-0.480	0.000	0.000	0.000	0.000
66	A	600	VAL	0	-0.021	-0.001	18.218	-0.061	-0.061	0.000	0.000	0.000	0.000
67	A	601	GLU	-1	-0.806	-0.906	19.058	-0.596	-0.596	0.000	0.000	0.000	0.000
68	A	602	GLN	0	0.001	0.004	20.220	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	603	ARG	1	0.805	0.877	15.188	0.799	0.799	0.000	0.000	0.000	0.000
70	A	604	LEU	0	-0.026	-0.032	13.793	-0.098	-0.098	0.000	0.000	0.000	0.000
71	A	605	ALA	0	-0.060	-0.021	15.759	-0.056	-0.056	0.000	0.000	0.000	0.000
72	A	606	LEU	0	-0.036	-0.026	17.785	0.013	0.013	0.000	0.000	0.000	0.000
73	A	607	TRP	0	0.019	0.031	7.934	0.137	0.137	0.000	0.000	0.000	0.000
74	A	608	GLU	-1	-0.819	-0.882	10.947	-1.416	-1.416	0.000	0.000	0.000	0.000
75	A	609	GLY	0	-0.002	0.012	13.887	0.090	0.090	0.000	0.000	0.000	0.000
76	A	610	PRO	0	-0.047	-0.017	17.486	0.045	0.045	0.000	0.000	0.000	0.000
77	A	611	SER	0	0.003	-0.004	15.160	0.031	0.031	0.000	0.000	0.000	0.000
78	A	612	SER	0	0.001	-0.055	17.232	0.071	0.071	0.000	0.000	0.000	0.000
79	A	613	ALA	0	0.029	-0.008	15.055	-0.049	-0.049	0.000	0.000	0.000	0.000
80	A	614	HIS	0	-0.018	-0.004	15.126	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	615	LEU	0	0.024	0.007	16.533	0.027	0.027	0.000	0.000	0.000	0.000
82	A	616	LYN	0	-0.056	0.054	12.934	-0.030	-0.030	0.000	0.000	0.000	0.000
83	A	617	GLY	0	0.018	0.014	10.908	-0.067	-0.067	0.000	0.000	0.000	0.000
84	A	618	ASP	-1	-0.919	-0.986	11.997	-0.737	-0.737	0.000	0.000	0.000	0.000
85	A	619	HIS	0	0.039	0.005	14.680	-0.058	-0.058	0.000	0.000	0.000	0.000
86	A	620	GLN	0	-0.058	-0.023	9.189	-0.210	-0.210	0.000	0.000	0.000	0.000
87	A	621	ARG	1	0.772	0.872	9.565	0.568	0.568	0.000	0.000	0.000	0.000
88	A	622	ILE	0	-0.004	-0.008	11.563	0.118	0.118	0.000	0.000	0.000	0.000
89	A	623	GLY	0	0.045	0.011	13.373	0.111	0.111	0.000	0.000	0.000	0.000
90	A	624	ASP	-1	-0.773	-0.860	15.029	-0.627	-0.627	0.000	0.000	0.000	0.000
91	A	625	ILE	0	-0.030	-0.006	17.627	0.072	0.072	0.000	0.000	0.000	0.000
92	A	626	LEU	0	0.017	0.015	15.604	0.061	0.061	0.000	0.000	0.000	0.000
93	A	627	LEU	0	-0.029	-0.009	18.797	0.059	0.059	0.000	0.000	0.000	0.000
94	A	628	ARG	1	0.804	0.886	20.509	0.523	0.523	0.000	0.000	0.000	0.000
95	A	629	ASN	0	-0.052	-0.055	22.495	0.064	0.064	0.000	0.000	0.000	0.000
96	A	630	MET	0	-0.032	-0.012	21.315	0.031	0.031	0.000	0.000	0.000	0.000
97	A	631	ARG	1	0.819	0.894	23.571	0.322	0.322	0.000	0.000	0.000	0.000
98	A	632	GLN	0	-0.027	0.000	26.367	0.037	0.037	0.000	0.000	0.000	0.000
99	A	633	LEU	0	0.043	0.005	25.632	0.018	0.018	0.000	0.000	0.000	0.000
100	A	634	LYS	1	0.815	0.918	29.078	0.218	0.218	0.000	0.000	0.000	0.000
101	A	635	GLU	-1	-0.876	-0.933	30.837	-0.190	-0.190	0.000	0.000	0.000	0.000
102	A	636	PHE	0	-0.032	-0.020	32.027	0.011	0.011	0.000	0.000	0.000	0.000
103	A	637	THR	0	-0.073	-0.059	31.994	0.001	0.001	0.000	0.000	0.000	0.000
104	A	638	SER	0	-0.006	0.008	34.344	0.008	0.008	0.000	0.000	0.000	0.000
105	A	639	TYR	0	0.067	0.046	35.785	0.008	0.008	0.000	0.000	0.000	0.000
106	A	640	PHE	0	0.029	-0.002	30.993	0.006	0.006	0.000	0.000	0.000	0.000
107	A	641	GLN	0	-0.049	-0.026	35.784	0.012	0.012	0.000	0.000	0.000	0.000
108	A	642	ARG	1	0.860	0.927	38.377	0.156	0.156	0.000	0.000	0.000	0.000
109	A	643	HIS	0	0.033	0.032	35.105	0.014	0.014	0.000	0.000	0.000	0.000
110	A	644	ASP	-1	-0.826	-0.896	39.081	-0.139	-0.139	0.000	0.000	0.000	0.000
111	A	645	GLU	-1	-0.828	-0.912	40.663	-0.104	-0.104	0.000	0.000	0.000	0.000
112	A	646	VAL	0	-0.022	-0.004	41.277	0.004	0.004	0.000	0.000	0.000	0.000
113	A	647	LEU	0	-0.005	-0.008	39.289	0.003	0.003	0.000	0.000	0.000	0.000
114	A	648	THR	0	-0.043	-0.034	42.600	0.006	0.006	0.000	0.000	0.000	0.000
115	A	649	GLU	-1	-0.836	-0.931	45.686	-0.098	-0.098	0.000	0.000	0.000	0.000
116	A	650	LEU	0	0.002	0.014	43.015	0.004	0.004	0.000	0.000	0.000	0.000
117	A	651	GLU	-1	-0.847	-0.904	46.415	-0.105	-0.105	0.000	0.000	0.000	0.000
118	A	652	LYS	1	0.796	0.887	48.099	0.109	0.109	0.000	0.000	0.000	0.000
119	A	653	ALA	0	0.029	0.017	50.306	0.005	0.005	0.000	0.000	0.000	0.000
120	A	654	THR	0	-0.042	-0.034	48.788	0.002	0.002	0.000	0.000	0.000	0.000
121	A	655	LYS	1	0.852	0.918	50.852	0.093	0.093	0.000	0.000	0.000	0.000
122	A	656	HIS	0	-0.080	-0.034	53.803	0.007	0.007	0.000	0.000	0.000	0.000
123	A	657	CYS	0	-0.058	-0.012	54.163	0.004	0.004	0.000	0.000	0.000	0.000
124	A	658	LYS	1	0.827	0.894	54.530	0.083	0.083	0.000	0.000	0.000	0.000
125	A	659	LYS	1	0.844	0.911	54.710	0.095	0.095	0.000	0.000	0.000	0.000
126	A	660	LEU	0	0.032	0.002	48.712	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	661	GLU	-1	-0.821	-0.902	50.575	-0.095	-0.095	0.000	0.000	0.000	0.000
128	A	662	ALA	0	-0.025	-0.008	50.797	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	663	VAL	0	0.061	0.030	48.601	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	664	TYR	0	-0.010	-0.002	43.507	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	665	LYS	1	0.846	0.915	46.084	0.097	0.097	0.000	0.000	0.000	0.000
132	A	666	GLU	-1	-0.907	-0.960	46.988	-0.104	-0.104	0.000	0.000	0.000	0.000
133	A	667	PHE	0	0.000	0.008	40.095	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	668	GLU	-1	-0.802	-0.917	41.977	-0.147	-0.147	0.000	0.000	0.000	0.000
135	A	669	LEU	0	-0.050	-0.008	42.243	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	670	GLN	0	-0.066	-0.023	41.662	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	671	LYS	1	0.847	0.905	36.772	0.167	0.167	0.000	0.000	0.000	0.000
138	A	672	VAL	0	0.022	0.017	36.501	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	673	CYS	0	-0.045	0.006	36.003	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	674	TYR	0	-0.101	-0.082	29.602	0.004	0.004	0.000	0.000	0.000	0.000
141	A	675	LEU	0	-0.050	-0.019	31.013	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	676	PRO	0	0.066	0.029	35.662	0.003	0.003	0.000	0.000	0.000	0.000
143	A	677	LEU	0	0.045	0.027	37.464	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	678	ASN	0	0.010	-0.008	38.153	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	679	THR	0	0.003	-0.018	32.733	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	680	PHE	0	-0.044	-0.025	32.762	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	681	LEU	0	0.023	0.015	34.351	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	682	LEU	0	-0.027	-0.005	32.696	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	683	LYS	1	0.821	0.919	28.757	0.284	0.284	0.000	0.000	0.000	0.000
150	A	684	PRO	0	-0.009	-0.006	29.220	-0.022	-0.022	0.000	0.000	0.000	0.000
151	A	685	VAL	0	0.042	0.024	29.720	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	686	GLN	0	-0.043	-0.047	27.455	-0.023	-0.023	0.000	0.000	0.000	0.000
153	A	687	ARG	1	0.799	0.904	20.494	0.524	0.524	0.000	0.000	0.000	0.000
154	A	688	LEU	0	0.034	0.021	24.088	-0.042	-0.042	0.000	0.000	0.000	0.000
155	A	689	VAL	0	0.013	0.003	23.905	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	690	HIS	0	-0.019	-0.013	21.153	-0.068	-0.068	0.000	0.000	0.000	0.000
157	A	691	TYR	0	-0.031	-0.038	19.576	-0.058	-0.058	0.000	0.000	0.000	0.000
158	A	692	ARG	1	0.904	0.951	19.147	0.285	0.285	0.000	0.000	0.000	0.000
159	A	693	LEU	0	-0.048	-0.001	18.124	-0.036	-0.036	0.000	0.000	0.000	0.000
160	A	694	LEU	0	-0.028	-0.020	15.050	-0.081	-0.081	0.000	0.000	0.000	0.000
161	A	695	LEU	0	0.032	0.011	14.130	-0.152	-0.152	0.000	0.000	0.000	0.000
162	A	696	SER	0	-0.029	-0.025	14.411	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	697	ARG	1	0.795	0.860	10.846	1.111	1.111	0.000	0.000	0.000	0.000
164	A	698	LEU	0	0.002	0.006	10.061	-0.226	-0.226	0.000	0.000	0.000	0.000
165	A	699	CYS	0	-0.045	-0.024	9.483	-0.131	-0.131	0.000	0.000	0.000	0.000
166	A	700	ALA	0	-0.034	-0.008	10.673	0.147	0.147	0.000	0.000	0.000	0.000
167	A	701	HIS	0	-0.069	-0.037	2.689	-3.392	-1.461	1.878	-1.494	-2.316	-0.016
168	A	702	TYR	0	-0.017	-0.006	5.256	-1.152	-1.152	0.000	0.000	0.000	0.000
169	A	703	SER	0	-0.003	0.007	7.140	0.495	0.495	0.000	0.000	0.000	0.000
170	A	704	PRO	0	-0.001	-0.021	9.009	-0.174	-0.174	0.000	0.000	0.000	0.000
171	A	705	GLY	0	0.012	0.012	9.607	0.229	0.229	0.000	0.000	0.000	0.000
172	A	706	HIS	0	-0.020	-0.022	4.289	0.626	0.753	-0.001	-0.011	-0.115	0.000
173	A	707	ARG	1	0.848	0.903	6.359	1.937	1.937	0.000	0.000	0.000	0.000
174	A	708	ASP	-1	-0.661	-0.809	9.640	-1.205	-1.205	0.000	0.000	0.000	0.000
175	A	709	TYR	0	0.004	0.015	9.972	0.101	0.101	0.000	0.000	0.000	0.000
176	A	710	ALA	0	0.020	0.010	11.699	0.049	0.049	0.000	0.000	0.000	0.000
177	A	711	ASP	-1	-0.773	-0.876	15.211	-0.519	-0.519	0.000	0.000	0.000	0.000
178	A	712	CYS	0	-0.020	-0.012	12.854	-0.030	-0.030	0.000	0.000	0.000	0.000
179	A	713	HIS	0	0.022	0.009	13.853	0.023	0.023	0.000	0.000	0.000	0.000
180	A	714	GLU	-1	-0.843	-0.898	17.059	-0.254	-0.254	0.000	0.000	0.000	0.000
181	A	715	ALA	0	0.009	-0.001	17.998	0.028	0.028	0.000	0.000	0.000	0.000
182	A	716	LEU	0	0.007	0.004	16.494	0.019	0.019	0.000	0.000	0.000	0.000
183	A	717	LYS	1	0.879	0.945	19.403	0.247	0.247	0.000	0.000	0.000	0.000
184	A	718	ALA	0	0.021	0.013	22.542	0.024	0.024	0.000	0.000	0.000	0.000
185	A	719	ILE	0	0.037	0.011	20.707	0.023	0.023	0.000	0.000	0.000	0.000
186	A	720	THR	0	-0.017	-0.004	22.118	0.020	0.020	0.000	0.000	0.000	0.000
187	A	721	GLU	-1	-0.890	-0.933	24.638	-0.187	-0.187	0.000	0.000	0.000	0.000
188	A	722	VAL	0	0.003	0.023	26.921	0.019	0.019	0.000	0.000	0.000	0.000
189	A	723	THR	0	-0.046	-0.052	25.169	0.017	0.017	0.000	0.000	0.000	0.000
190	A	724	THR	0	-0.057	-0.049	27.804	0.019	0.019	0.000	0.000	0.000	0.000
191	A	725	GLU	-1	-0.846	-0.897	30.026	-0.175	-0.175	0.000	0.000	0.000	0.000
192	A	726	LEU	0	0.023	0.014	31.015	0.011	0.011	0.000	0.000	0.000	0.000
193	A	727	GLN	0	0.042	0.033	29.420	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	728	GLN	0	-0.015	-0.002	32.386	0.004	0.004	0.000	0.000	0.000	0.000
195	A	729	SER	0	0.065	0.023	35.919	0.005	0.005	0.000	0.000	0.000	0.000
196	A	730	LEU	0	-0.017	0.002	29.506	0.002	0.002	0.000	0.000	0.000	0.000
197	A	731	THR	0	-0.024	-0.020	34.007	0.002	0.002	0.000	0.000	0.000	0.000
198	A	732	ARG	1	0.803	0.888	35.349	0.133	0.133	0.000	0.000	0.000	0.000
199	A	733	LEU	0	0.008	0.005	34.652	0.006	0.006	0.000	0.000	0.000	0.000
200	A	734	GLU	-1	-0.841	-0.920	31.088	-0.218	-0.218	0.000	0.000	0.000	0.000
201	A	735	ASN	0	-0.026	-0.014	35.926	0.006	0.006	0.000	0.000	0.000	0.000
202	A	736	LEU	0	-0.006	0.002	38.888	0.006	0.006	0.000	0.000	0.000	0.000
203	A	737	GLN	0	-0.012	-0.004	36.312	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	738	LYS	1	0.819	0.887	37.142	0.143	0.143	0.000	0.000	0.000	0.000
205	A	739	LEU	0	-0.016	-0.011	39.812	0.006	0.006	0.000	0.000	0.000	0.000
206	A	740	THR	0	0.022	-0.002	42.054	0.007	0.007	0.000	0.000	0.000	0.000
207	A	741	GLU	-1	-0.891	-0.924	38.386	-0.148	-0.148	0.000	0.000	0.000	0.000
208	A	742	LEU	0	-0.022	-0.011	41.843	0.006	0.006	0.000	0.000	0.000	0.000
209	A	743	GLN	0	-0.071	-0.055	44.584	0.008	0.008	0.000	0.000	0.000	0.000
210	A	744	ARG	1	0.826	0.922	44.804	0.125	0.125	0.000	0.000	0.000	0.000
211	A	745	ASP	-1	-0.855	-0.927	42.700	-0.119	-0.119	0.000	0.000	0.000	0.000
212	A	746	LEU	0	-0.108	-0.045	46.113	0.006	0.006	0.000	0.000	0.000	0.000
213	A	747	VAL	0	0.008	-0.008	48.810	0.001	0.001	0.000	0.000	0.000	0.000
214	A	748	GLY	0	-0.021	-0.022	52.527	0.002	0.002	0.000	0.000	0.000	0.000
215	A	749	VAL	0	-0.019	-0.005	50.376	0.002	0.002	0.000	0.000	0.000	0.000
216	A	750	GLU	-1	-0.763	-0.857	52.984	-0.086	-0.086	0.000	0.000	0.000	0.000
217	A	751	ASN	0	-0.019	-0.025	52.959	0.001	0.001	0.000	0.000	0.000	0.000
218	A	752	LEU	0	-0.029	-0.005	46.116	0.001	0.001	0.000	0.000	0.000	0.000
219	A	753	ILE	0	0.022	0.013	46.214	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	754	ALA	0	0.022	0.013	47.566	0.004	0.004	0.000	0.000	0.000	0.000
221	A	755	PRO	0	-0.002	-0.012	47.094	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	756	GLY	0	0.035	0.029	45.875	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	757	ARG	1	0.755	0.866	45.935	0.080	0.080	0.000	0.000	0.000	0.000
224	A	758	GLU	-1	-0.779	-0.866	40.145	-0.107	-0.107	0.000	0.000	0.000	0.000
225	A	759	PHE	0	-0.005	-0.009	37.139	0.006	0.006	0.000	0.000	0.000	0.000
226	A	760	ILE	0	-0.034	-0.008	39.477	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	761	ARG	1	0.838	0.883	37.104	0.082	0.082	0.000	0.000	0.000	0.000
228	A	762	GLU	-1	-0.780	-0.839	38.823	-0.120	-0.120	0.000	0.000	0.000	0.000
229	A	763	GLY	0	0.029	-0.005	39.857	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	764	CYS	0	-0.108	-0.032	41.723	0.005	0.005	0.000	0.000	0.000	0.000
231	A	765	LEU	0	0.008	0.021	43.500	0.002	0.002	0.000	0.000	0.000	0.000
232	A	766	HIS	0	-0.007	-0.026	46.218	0.002	0.002	0.000	0.000	0.000	0.000
233	A	767	LYS	1	0.931	0.992	49.512	0.052	0.052	0.000	0.000	0.000	0.000
234	A	768	LEU	0	0.041	0.022	52.569	0.000	0.000	0.000	0.000	0.000	0.000
235	A	769	THR	0	-0.068	-0.047	55.602	0.000	0.000	0.000	0.000	0.000	0.000
236	A	770	LYS	1	0.977	0.968	58.778	0.032	0.032	0.000	0.000	0.000	0.000
237	A	771	LYS	1	0.916	0.958	60.105	0.038	0.038	0.000	0.000	0.000	0.000
238	A	772	GLY	0	0.077	0.057	57.554	0.000	0.000	0.000	0.000	0.000	0.000
239	A	773	LEU	0	0.034	0.022	50.770	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	774	GLN	0	-0.029	-0.011	53.014	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	775	GLN	0	0.023	0.045	45.543	0.003	0.003	0.000	0.000	0.000	0.000
242	A	776	ARG	1	0.786	0.874	48.732	0.056	0.056	0.000	0.000	0.000	0.000
243	A	777	MET	0	0.015	0.033	42.133	0.000	0.000	0.000	0.000	0.000	0.000
244	A	778	PHE	0	-0.034	-0.021	45.589	0.005	0.005	0.000	0.000	0.000	0.000
245	A	779	PHE	0	0.046	0.001	43.387	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	780	LEU	0	-0.025	0.008	42.833	0.004	0.004	0.000	0.000	0.000	0.000
247	A	781	PHE	0	0.046	0.007	43.322	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	782	SER	0	0.036	0.024	44.109	0.004	0.004	0.000	0.000	0.000	0.000
249	A	783	ASP	-1	-0.772	-0.862	45.637	-0.069	-0.069	0.000	0.000	0.000	0.000
250	A	784	MET	0	-0.044	-0.021	48.791	0.005	0.005	0.000	0.000	0.000	0.000
251	A	785	LEU	0	0.015	0.019	47.044	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	786	LEU	0	0.041	0.020	48.307	0.004	0.004	0.000	0.000	0.000	0.000
253	A	787	TYR	0	0.009	-0.007	49.130	0.001	0.001	0.000	0.000	0.000	0.000
254	A	788	THR	0	0.010	-0.008	49.859	0.001	0.001	0.000	0.000	0.000	0.000
255	A	789	SER	0	-0.065	-0.046	51.870	0.005	0.005	0.000	0.000	0.000	0.000
256	A	790	LYS	1	0.934	0.955	54.326	0.045	0.045	0.000	0.000	0.000	0.000
257	A	791	SER	0	0.079	0.053	53.088	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	792	VAL	0	-0.029	-0.030	54.990	0.003	0.003	0.000	0.000	0.000	0.000
259	A	793	THR	0	0.019	-0.003	56.249	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	794	GLY	0	0.051	0.038	55.413	0.001	0.001	0.000	0.000	0.000	0.000
261	A	795	ALA	0	-0.018	0.008	55.455	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	796	SER	0	0.066	0.034	50.204	0.000	0.000	0.000	0.000	0.000	0.000
263	A	797	HIS	0	0.031	0.010	48.479	0.006	0.006	0.000	0.000	0.000	0.000
264	A	798	PHE	0	0.044	0.030	45.169	0.002	0.002	0.000	0.000	0.000	0.000
265	A	799	ARG	1	0.837	0.930	49.681	0.064	0.064	0.000	0.000	0.000	0.000
266	A	800	ILE	0	0.061	0.042	49.170	0.004	0.004	0.000	0.000	0.000	0.000
267	A	801	ARG	1	0.860	0.921	53.187	0.052	0.052	0.000	0.000	0.000	0.000
268	A	802	GLY	0	-0.007	-0.012	54.821	0.003	0.003	0.000	0.000	0.000	0.000
269	A	803	PHE	0	0.025	0.013	52.885	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	804	LEU	0	-0.039	-0.017	52.760	0.003	0.003	0.000	0.000	0.000	0.000
271	A	805	PRO	0	0.033	0.009	52.345	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	806	LEU	0	-0.002	0.005	47.099	0.003	0.003	0.000	0.000	0.000	0.000
273	A	807	ARG	1	0.915	0.987	51.777	0.044	0.044	0.000	0.000	0.000	0.000
274	A	808	GLY	0	-0.007	-0.022	54.818	0.000	0.000	0.000	0.000	0.000	0.000
275	A	809	MET	0	-0.070	-0.024	49.916	0.001	0.001	0.000	0.000	0.000	0.000
276	A	810	LEU	0	0.040	0.034	52.805	0.000	0.000	0.000	0.000	0.000	0.000
277	A	811	VAL	0	-0.052	-0.042	47.965	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	812	GLU	-1	-0.838	-0.912	50.472	-0.026	-0.026	0.000	0.000	0.000	0.000
279	A	813	GLU	-1	-0.785	-0.904	47.013	-0.028	-0.028	0.000	0.000	0.000	0.000
280	A	814	SER	0	-0.033	-0.022	50.683	0.001	0.001	0.000	0.000	0.000	0.000
281	A	815	GLU	-1	-0.941	-0.974	52.676	-0.013	-0.013	0.000	0.000	0.000	0.000
282	A	816	ASN	0	-0.061	-0.028	53.684	0.003	0.003	0.000	0.000	0.000	0.000
283	A	817	GLU	-1	-0.807	-0.902	53.853	-0.019	-0.019	0.000	0.000	0.000	0.000
284	A	818	TRP	0	-0.025	-0.033	53.124	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	819	SER	0	0.028	0.031	48.989	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	820	VAL	0	-0.027	-0.014	48.389	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	821	LEU	0	-0.071	-0.034	48.313	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	822	HIS	0	-0.007	-0.011	44.552	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	823	CYS	0	-0.045	-0.020	46.913	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	824	PHE	0	0.050	0.026	46.240	0.002	0.002	0.000	0.000	0.000	0.000
291	A	825	THR	0	-0.041	-0.016	50.741	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	826	ILE	0	-0.009	-0.002	49.504	0.000	0.000	0.000	0.000	0.000	0.000
293	A	827	TYR	0	0.042	0.004	53.467	0.000	0.000	0.000	0.000	0.000	0.000
294	A	828	ALA	0	0.048	0.008	55.354	0.000	0.000	0.000	0.000	0.000	0.000
295	A	829	ALA	0	0.032	0.012	56.885	0.002	0.002	0.000	0.000	0.000	0.000
296	A	830	GLN	0	-0.001	0.014	59.807	0.001	0.001	0.000	0.000	0.000	0.000
297	A	831	LYS	1	0.816	0.894	58.875	0.038	0.038	0.000	0.000	0.000	0.000
298	A	832	THR	0	0.077	0.055	57.852	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	833	ILE	0	-0.107	-0.050	52.598	0.000	0.000	0.000	0.000	0.000	0.000
300	A	834	VAL	0	0.075	0.047	53.948	0.000	0.000	0.000	0.000	0.000	0.000
301	A	835	VAL	0	-0.039	-0.023	48.498	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	836	ALA	0	0.059	0.036	48.741	0.002	0.002	0.000	0.000	0.000	0.000
303	A	837	ALA	0	0.006	0.008	43.174	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	838	SER	0	-0.035	-0.034	40.859	0.004	0.004	0.000	0.000	0.000	0.000
305	A	839	THR	0	-0.008	-0.011	38.399	0.003	0.003	0.000	0.000	0.000	0.000
306	A	840	ARG	1	0.927	0.937	40.610	0.019	0.019	0.000	0.000	0.000	0.000
307	A	841	LEU	0	0.052	0.023	34.296	0.000	0.000	0.000	0.000	0.000	0.000
308	A	842	GLU	-1	-0.813	-0.882	37.551	-0.088	-0.088	0.000	0.000	0.000	0.000
309	A	843	LYS	1	0.810	0.886	40.020	0.027	0.027	0.000	0.000	0.000	0.000
310	A	844	GLU	-1	-0.788	-0.863	40.233	-0.030	-0.030	0.000	0.000	0.000	0.000
311	A	845	LYS	1	0.869	0.926	34.393	0.092	0.092	0.000	0.000	0.000	0.000
312	A	846	TRP	0	-0.010	-0.015	39.382	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	847	MET	0	-0.009	-0.004	42.597	0.000	0.000	0.000	0.000	0.000	0.000
314	A	848	GLN	0	-0.004	0.013	37.174	0.005	0.005	0.000	0.000	0.000	0.000
315	A	849	ASP	-1	-0.768	-0.866	38.643	-0.084	-0.084	0.000	0.000	0.000	0.000
316	A	850	LEU	0	-0.031	-0.017	41.423	0.000	0.000	0.000	0.000	0.000	0.000
317	A	851	ASN	0	-0.010	-0.010	44.944	0.002	0.002	0.000	0.000	0.000	0.000
318	A	852	ALA	0	0.005	0.011	41.540	0.002	0.002	0.000	0.000	0.000	0.000
319	A	853	ALA	0	0.022	0.009	43.530	0.000	0.000	0.000	0.000	0.000	0.000
320	A	854	ILE	0	-0.002	-0.006	44.939	0.001	0.001	0.000	0.000	0.000	0.000
321	A	855	GLN	0	-0.025	-0.003	46.292	0.002	0.002	0.000	0.000	0.000	0.000
322	A	856	ALA	0	0.027	0.020	44.323	0.002	0.002	0.000	0.000	0.000	0.000
323	A	857	ALA	0	0.030	0.029	46.454	0.000	0.000	0.000	0.000	0.000	0.000
324	A	858	LYS	1	0.715	0.838	49.458	0.047	0.047	0.000	0.000	0.000	0.000
325	A	859	THR	0	0.068	0.036	51.034	0.002	0.002	0.000	0.000	0.000	0.000
326	A	860	ILE	0	-0.052	-0.034	53.817	0.002	0.002	0.000	0.000	0.000	0.000
327	A	861	GLY	0	-0.001	0.000	53.950	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	862	ASP	-1	-0.840	-0.920	53.836	-0.061	-0.061	0.000	0.000	0.000	0.000
329	A	863	SER	0	-0.078	-0.033	52.777	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	864	PRO	0	0.015	-0.007	53.888	0.002	0.002	0.000	0.000	0.000	0.000
331	A	865	PRO	0	0.011	0.024	54.859	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	866	VAL	0	0.004	0.000	52.225	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	867	LEU	0	-0.044	-0.015	55.246	0.004	0.004	0.000	0.000	0.000	0.000
334	A	868	LEU	0	-0.020	-0.003	54.710	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	907	ASN	0	-0.041	-0.035	37.029	0.006	0.006	0.000	0.000	0.000	0.000
336	A	908	THR	0	0.089	0.054	37.512	-0.008	-0.008	0.000	0.000	0.000	0.000
337	A	909	THR	0	0.021	-0.024	34.498	0.003	0.003	0.000	0.000	0.000	0.000
338	A	910	MET	0	0.055	0.053	37.089	0.008	0.008	0.000	0.000	0.000	0.000
339	A	911	HIS	0	-0.008	-0.018	40.443	0.011	0.011	0.000	0.000	0.000	0.000
340	A	912	VAL	0	-0.014	-0.010	34.829	0.006	0.006	0.000	0.000	0.000	0.000
341	A	913	CYS	0	-0.026	-0.014	37.615	0.004	0.004	0.000	0.000	0.000	0.000
342	A	914	TRP	0	0.015	-0.005	39.340	0.008	0.008	0.000	0.000	0.000	0.000
343	A	915	TYR	0	-0.032	-0.028	40.819	0.008	0.008	0.000	0.000	0.000	0.000
344	A	916	ARG	1	0.760	0.867	32.762	0.135	0.135	0.000	0.000	0.000	0.000
345	A	917	ASN	0	-0.032	-0.016	39.483	0.005	0.005	0.000	0.000	0.000	0.000
346	A	918	THR	0	0.010	0.030	36.013	0.001	0.001	0.000	0.000	0.000	0.000
347	A	919	SER	0	0.015	-0.026	37.519	0.002	0.002	0.000	0.000	0.000	0.000
348	A	920	VAL	0	-0.068	-0.017	33.457	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	921	SER	0	0.013	-0.031	34.163	0.003	0.003	0.000	0.000	0.000	0.000
350	A	922	ARG	1	0.840	0.881	34.590	0.105	0.105	0.000	0.000	0.000	0.000
351	A	923	ALA	0	0.044	0.027	31.317	-0.011	-0.011	0.000	0.000	0.000	0.000
352	A	924	ASP	-1	-0.834	-0.887	30.035	-0.146	-0.146	0.000	0.000	0.000	0.000
353	A	925	HIS	0	-0.033	-0.036	29.570	-0.017	-0.017	0.000	0.000	0.000	0.000
354	A	926	SER	0	0.047	0.021	28.710	-0.012	-0.012	0.000	0.000	0.000	0.000
355	A	927	ALA	0	-0.016	0.008	25.726	-0.023	-0.023	0.000	0.000	0.000	0.000
356	A	928	ALA	0	-0.006	-0.011	24.817	-0.029	-0.029	0.000	0.000	0.000	0.000
357	A	929	VAL	0	-0.032	-0.007	25.553	-0.025	-0.025	0.000	0.000	0.000	0.000
358	A	930	GLU	-1	-0.798	-0.901	22.143	-0.356	-0.356	0.000	0.000	0.000	0.000
359	A	931	ASN	0	-0.074	-0.050	20.193	-0.073	-0.073	0.000	0.000	0.000	0.000
360	A	932	GLN	0	-0.007	0.013	21.756	-0.016	-0.016	0.000	0.000	0.000	0.000
361	A	933	LEU	0	-0.034	-0.007	16.486	-0.046	-0.046	0.000	0.000	0.000	0.000
362	A	934	SER	0	-0.006	-0.031	19.467	0.063	0.063	0.000	0.000	0.000	0.000
363	A	935	GLY	0	0.017	0.014	18.507	-0.084	-0.084	0.000	0.000	0.000	0.000
364	A	936	TYR	0	-0.046	-0.026	18.856	0.073	0.073	0.000	0.000	0.000	0.000
365	A	937	LEU	0	-0.018	0.009	18.584	-0.039	-0.039	0.000	0.000	0.000	0.000
366	A	938	LEU	0	-0.027	-0.016	20.458	0.034	0.034	0.000	0.000	0.000	0.000
367	A	939	ARG	1	0.885	0.947	23.117	0.196	0.196	0.000	0.000	0.000	0.000
368	A	940	LYS	1	0.806	0.906	25.972	0.117	0.117	0.000	0.000	0.000	0.000
369	A	941	PHE	0	0.039	0.019	27.989	0.004	0.004	0.000	0.000	0.000	0.000
370	A	942	LYS	1	0.964	0.984	31.456	0.096	0.096	0.000	0.000	0.000	0.000
371	A	943	ASN	0	-0.074	-0.039	29.453	-0.005	-0.005	0.000	0.000	0.000	0.000
372	A	944	SER	0	-0.013	-0.012	30.655	-0.007	-0.007	0.000	0.000	0.000	0.000
373	A	945	ASN	0	-0.016	0.005	32.755	0.003	0.003	0.000	0.000	0.000	0.000
374	A	946	GLY	0	0.041	0.041	31.150	-0.008	-0.008	0.000	0.000	0.000	0.000
375	A	947	TRP	0	-0.026	-0.037	23.370	-0.011	-0.011	0.000	0.000	0.000	0.000
376	A	948	GLN	0	0.046	0.034	27.482	-0.014	-0.014	0.000	0.000	0.000	0.000
377	A	949	LYS	1	0.892	0.941	20.182	0.444	0.444	0.000	0.000	0.000	0.000
378	A	950	LEU	0	-0.058	-0.026	24.381	0.024	0.024	0.000	0.000	0.000	0.000
379	A	951	TRP	0	0.063	0.046	20.493	-0.050	-0.050	0.000	0.000	0.000	0.000
380	A	952	VAL	0	-0.052	-0.039	22.780	0.040	0.040	0.000	0.000	0.000	0.000
381	A	953	VAL	0	0.047	0.032	22.906	-0.041	-0.041	0.000	0.000	0.000	0.000
382	A	954	PHE	0	-0.028	-0.022	22.611	0.043	0.043	0.000	0.000	0.000	0.000
383	A	955	THR	0	0.064	0.020	24.558	-0.015	-0.015	0.000	0.000	0.000	0.000
384	A	956	ASN	0	0.047	0.018	27.328	0.001	0.001	0.000	0.000	0.000	0.000
385	A	957	PHE	0	0.028	0.015	28.396	0.014	0.014	0.000	0.000	0.000	0.000
386	A	958	CYS	0	-0.047	-0.015	28.896	0.022	0.022	0.000	0.000	0.000	0.000
387	A	959	LEU	0	0.000	0.019	24.032	-0.020	-0.020	0.000	0.000	0.000	0.000
388	A	960	PHE	0	0.018	0.001	27.339	0.028	0.028	0.000	0.000	0.000	0.000
389	A	961	PHE	0	0.001	-0.011	26.363	-0.022	-0.022	0.000	0.000	0.000	0.000
390	A	962	TYR	0	0.067	0.032	27.496	0.021	0.021	0.000	0.000	0.000	0.000
391	A	963	LYS	1	0.854	0.927	28.110	0.235	0.235	0.000	0.000	0.000	0.000
392	A	964	THR	0	-0.010	-0.047	27.101	-0.015	-0.015	0.000	0.000	0.000	0.000
393	A	965	HIS	0	0.015	0.008	23.979	-0.005	-0.005	0.000	0.000	0.000	0.000
394	A	966	GLN	0	0.024	0.011	26.024	-0.025	-0.025	0.000	0.000	0.000	0.000
395	A	967	ASP	-1	-0.756	-0.851	29.436	-0.247	-0.247	0.000	0.000	0.000	0.000
396	A	968	ASP	-1	-0.880	-0.939	31.445	-0.260	-0.260	0.000	0.000	0.000	0.000
397	A	969	TYR	0	0.010	-0.006	33.765	0.012	0.012	0.000	0.000	0.000	0.000
398	A	970	PRO	0	-0.015	0.027	31.412	-0.006	-0.006	0.000	0.000	0.000	0.000
399	A	971	LEU	0	-0.011	-0.016	31.989	0.017	0.017	0.000	0.000	0.000	0.000
400	A	972	ALA	0	-0.036	-0.016	32.707	0.015	0.015	0.000	0.000	0.000	0.000
401	A	973	SER	0	0.011	0.006	31.359	-0.013	-0.013	0.000	0.000	0.000	0.000
402	A	974	LEU	0	-0.049	-0.022	28.966	0.014	0.014	0.000	0.000	0.000	0.000
403	A	975	PRO	0	0.077	0.036	30.088	-0.012	-0.012	0.000	0.000	0.000	0.000
404	A	976	LEU	0	-0.013	0.002	25.843	0.013	0.013	0.000	0.000	0.000	0.000
405	A	977	LEU	0	0.048	0.033	29.751	0.006	0.006	0.000	0.000	0.000	0.000
406	A	978	GLY	0	0.046	0.030	31.083	0.010	0.010	0.000	0.000	0.000	0.000
407	A	979	TYR	0	-0.053	-0.027	28.557	0.012	0.012	0.000	0.000	0.000	0.000
408	A	980	SER	0	-0.006	-0.009	27.317	-0.005	-0.005	0.000	0.000	0.000	0.000
409	A	981	VAL	0	0.020	0.010	21.071	0.010	0.010	0.000	0.000	0.000	0.000
410	A	982	SER	0	-0.054	-0.022	22.711	0.019	0.019	0.000	0.000	0.000	0.000
411	A	983	LEU	0	0.089	0.046	18.412	-0.018	-0.018	0.000	0.000	0.000	0.000
412	A	984	PRO	0	-0.028	-0.017	22.387	0.010	0.010	0.000	0.000	0.000	0.000
413	A	985	ARG	1	0.838	0.898	24.894	0.058	0.058	0.000	0.000	0.000	0.000
414	A	986	GLU	-1	-0.834	-0.882	27.580	-0.023	-0.023	0.000	0.000	0.000	0.000
415	A	987	ALA	0	-0.055	-0.061	27.340	-0.014	-0.014	0.000	0.000	0.000	0.000
416	A	988	ASP	-1	-0.771	-0.863	29.317	-0.092	-0.092	0.000	0.000	0.000	0.000
417	A	989	SER	0	0.072	0.013	29.089	-0.010	-0.010	0.000	0.000	0.000	0.000
418	A	990	ILE	0	0.016	0.039	29.024	0.002	0.002	0.000	0.000	0.000	0.000
419	A	991	HIS	0	-0.015	-0.027	22.799	-0.024	-0.024	0.000	0.000	0.000	0.000
420	A	992	LYS	1	0.842	0.909	19.711	0.157	0.157	0.000	0.000	0.000	0.000
421	A	993	ASP	-1	-0.774	-0.862	16.776	-0.164	-0.164	0.000	0.000	0.000	0.000
422	A	994	TYR	0	0.064	0.029	11.830	-0.042	-0.042	0.000	0.000	0.000	0.000
423	A	995	VAL	0	-0.002	0.008	16.189	-0.042	-0.042	0.000	0.000	0.000	0.000
424	A	996	PHE	0	0.004	-0.001	18.408	0.038	0.038	0.000	0.000	0.000	0.000
425	A	997	LYS	1	0.874	0.936	21.093	0.081	0.081	0.000	0.000	0.000	0.000
426	A	998	LEU	0	0.020	0.025	23.835	0.003	0.003	0.000	0.000	0.000	0.000
427	A	999	GLN	0	0.021	0.012	26.851	0.007	0.007	0.000	0.000	0.000	0.000
428	A	1000	PHE	0	0.065	0.026	30.224	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	1001	LYS	1	0.964	0.983	33.423	0.069	0.069	0.000	0.000	0.000	0.000
430	A	1002	SER	0	0.041	0.022	35.681	0.000	0.000	0.000	0.000	0.000	0.000
431	A	1003	HIS	0	0.000	0.019	33.695	-0.007	-0.007	0.000	0.000	0.000	0.000
432	A	1004	VAL	0	-0.016	-0.020	29.582	0.001	0.001	0.000	0.000	0.000	0.000
433	A	1005	TYR	0	-0.005	-0.016	28.129	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	1006	PHE	0	0.028	0.006	25.351	-0.007	-0.007	0.000	0.000	0.000	0.000
435	A	1007	PHE	0	0.030	-0.001	21.617	0.000	0.000	0.000	0.000	0.000	0.000
436	A	1008	ARG	1	0.852	0.922	16.167	0.372	0.372	0.000	0.000	0.000	0.000
437	A	1009	ALA	0	0.037	0.014	15.474	-0.012	-0.012	0.000	0.000	0.000	0.000
438	A	1010	GLU	-1	-0.861	-0.943	14.771	-0.488	-0.488	0.000	0.000	0.000	0.000
439	A	1011	SER	0	-0.013	0.008	8.735	0.031	0.031	0.000	0.000	0.000	0.000
440	A	1012	LYS	1	0.902	0.936	6.827	0.295	0.295	0.000	0.000	0.000	0.000
441	A	1013	TYR	0	0.105	0.068	6.291	0.315	0.315	0.000	0.000	0.000	0.000
442	A	1014	THR	0	0.002	-0.007	8.512	0.150	0.150	0.000	0.000	0.000	0.000
443	A	1015	PHE	0	-0.043	-0.032	11.813	0.145	0.145	0.000	0.000	0.000	0.000
444	A	1016	GLU	-1	-0.819	-0.903	9.143	-0.396	-0.396	0.000	0.000	0.000	0.000
445	A	1017	ARG	1	0.867	0.912	11.972	0.800	0.800	0.000	0.000	0.000	0.000
446	A	1018	TRP	0	0.029	0.005	13.735	0.082	0.082	0.000	0.000	0.000	0.000
447	A	1019	MET	0	-0.077	-0.043	16.055	0.074	0.074	0.000	0.000	0.000	0.000
448	A	1020	ASP	-1	-0.854	-0.888	15.302	-0.426	-0.426	0.000	0.000	0.000	0.000
449	A	1021	VAL	0	0.022	0.019	17.377	0.044	0.044	0.000	0.000	0.000	0.000
450	A	1022	ILE	0	-0.006	-0.006	19.701	0.044	0.044	0.000	0.000	0.000	0.000
451	A	1023	LYS	1	0.858	0.931	20.150	0.187	0.187	0.000	0.000	0.000	0.000
452	A	1024	ARG	1	0.810	0.897	17.017	0.380	0.380	0.000	0.000	0.000	0.000
453	A	1025	ALA	0	0.024	0.019	23.580	0.001	0.001	0.000	0.000	0.000	0.000
454	A	1026	SER	0	-0.040	-0.012	26.286	0.017	0.017	0.000	0.000	0.000	0.000

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