FMO DATABASE

FMODB ID: N3Y8Q

Calculation Name: 5RL6-A-Xray89

Preferred Name:
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Target Type:
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Ligand Name: n-[3-(carbamoylamino)phenyl]acetamide

ligand 3-letter code: LJA

PDB ID: 5RL6

Chain ID: A

ChEMBL ID:
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UniProt ID:
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Base Structure: X-ray

Registration Date: 2021-02-01

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	774
LigandCharge	CYM=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13350496.393838
FMO2-HF: Nuclear repulsion	13107583.180568
FMO2-HF: Total energy	-242913.21327
FMO2-MP2: Total energy	-243603.931588

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:1:ALA )

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

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.
-0.141	3.247	0.331	-1.211	-2.508	-0.001

Interaction energy analysis for fragmet #1(A:1:ALA )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : -0.004

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	3	GLY	0	0.012	0.009	3.859	0.403	1.735	-0.019	-0.660	-0.653	0.000
4	A	4	ALA	0	0.024	0.016	6.338	-0.106	-0.106	0.000	0.000	0.000	0.000
5	A	5	CYM	-1	-0.852	-0.764	9.788	-0.309	-0.309	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.036	0.003	11.094	0.078	0.078	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.010	0.013	13.430	0.044	0.044	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.098	-0.099	15.646	0.023	0.023	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.016	-0.011	13.722	0.031	0.031	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.034	0.004	13.785	0.026	0.026	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.022	-0.001	8.414	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.022	-0.019	8.526	0.034	0.034	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.007	0.010	4.128	0.033	0.066	-0.001	-0.015	-0.016	0.000
14	A	14	LEU	0	-0.038	-0.017	4.849	-0.414	-0.348	-0.001	-0.004	-0.061	0.000
15	A	15	ARG	1	0.935	0.988	3.384	0.581	1.223	0.125	-0.221	-0.547	-0.001
16	A	16	CYS	0	-0.018	0.023	7.425	0.107	0.107	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.009	-0.029	10.323	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.005	-0.008	11.047	0.033	0.033	0.000	0.000	0.000	0.000
19	A	19	CYS	0	-0.044	-0.010	12.547	0.029	0.029	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.007	0.007	12.828	-0.037	-0.037	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.774	0.861	11.839	0.138	0.138	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.852	0.949	7.787	0.297	0.297	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.025	0.026	7.686	-0.141	-0.141	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.021	-0.003	2.521	-0.550	0.192	0.197	-0.205	-0.734	0.000
25	A	25	LEU	0	-0.013	-0.006	8.456	0.171	0.171	0.000	0.000	0.000	0.000
26	A	26	CYS	0	0.058	-0.005	10.721	-0.058	-0.058	0.000	0.000	0.000	0.000
27	A	27	CYS	0	0.007	0.006	12.841	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.879	0.916	14.535	0.153	0.153	0.000	0.000	0.000	0.000
29	A	29	CYS	0	0.045	-0.012	14.977	0.022	0.022	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.024	0.003	11.683	0.014	0.014	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.011	0.018	14.529	0.019	0.019	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.799	-0.892	17.764	-0.134	-0.134	0.000	0.000	0.000	0.000
33	A	33	HIS	0	0.022	0.020	14.599	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.006	0.007	15.409	0.015	0.015	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.032	-0.005	18.232	0.016	0.016	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.053	-0.030	21.391	0.015	0.015	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.001	0.007	19.439	0.005	0.005	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.003	-0.004	21.600	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	HIS	0	-0.045	-0.035	16.081	0.008	0.008	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.884	0.936	17.231	0.146	0.146	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.011	0.023	11.999	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.004	-0.006	10.073	-0.025	-0.025	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.031	-0.022	6.539	0.048	0.048	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.026	0.032	5.864	-0.280	-0.280	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.003	-0.010	3.176	-0.503	-0.027	0.031	-0.102	-0.405	0.000
46	A	46	ASN	0	0.043	0.036	4.226	0.076	0.173	-0.001	-0.004	-0.092	0.000
47	A	47	PRO	0	-0.006	-0.006	7.613	-0.074	-0.074	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.062	-0.050	9.770	0.006	0.006	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.046	0.019	12.543	0.012	0.012	0.000	0.000	0.000	0.000
50	A	50	CYS	0	-0.043	0.022	15.420	0.005	0.005	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.043	0.031	14.270	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.013	0.005	18.135	0.010	0.010	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.040	0.003	21.777	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.009	0.004	22.913	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.107	-0.044	21.905	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.848	-0.920	21.193	-0.104	-0.104	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.009	-0.022	20.353	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.026	-0.008	16.355	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.825	-0.878	16.354	-0.187	-0.187	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.056	0.003	14.505	0.010	0.010	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.046	-0.064	16.995	0.011	0.011	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.097	-0.026	20.429	0.021	0.021	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.015	0.015	16.089	0.009	0.009	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.009	-0.019	19.223	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.016	0.014	14.548	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.005	-0.003	17.691	0.016	0.016	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.005	0.002	18.965	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.006	-0.015	14.754	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.012	-0.010	14.011	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.044	-0.044	9.670	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.038	0.019	16.318	0.010	0.010	0.000	0.000	0.000	0.000
72	A	72	CYS	0	0.019	0.028	19.810	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	73	LYS	1	1.002	0.978	22.196	0.085	0.085	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.030	-0.027	25.516	0.004	0.004	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.049	0.000	23.461	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.835	0.954	22.853	0.092	0.092	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.034	0.036	22.501	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.006	0.000	25.559	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.007	0.004	24.151	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.022	-0.039	21.997	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.002	0.014	19.736	0.007	0.007	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.012	0.010	19.943	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.001	-0.003	14.195	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.044	0.012	17.287	-0.022	-0.022	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.062	0.010	19.463	0.018	0.018	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.021	-0.018	21.294	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.010	0.026	22.091	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.034	-0.041	17.655	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.032	0.023	13.253	0.015	0.015	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.022	-0.017	12.420	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.097	0.044	10.761	-0.058	-0.058	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.008	0.007	7.074	0.059	0.059	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.018	-0.023	7.671	0.033	0.033	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.937	0.979	13.029	0.211	0.211	0.000	0.000	0.000	0.000
95	A	95	NME	0	0.017	0.033	15.677	0.014	0.014	0.000	0.000	0.000	0.000
96	A	102	ACE	0	0.020	-0.022	21.793	0.002	0.002	0.000	0.000	0.000	0.000
97	A	103	VAL	0	0.015	0.020	18.452	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	104	THR	0	0.058	0.013	21.481	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	105	ASP	-1	-0.805	-0.880	22.896	-0.083	-0.083	0.000	0.000	0.000	0.000
100	A	106	PHE	0	0.005	-0.008	14.223	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	107	ASN	0	0.050	0.016	19.457	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	108	ALA	0	0.031	0.032	20.861	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	109	ILE	0	0.005	0.010	18.997	0.002	0.002	0.000	0.000	0.000	0.000
104	A	110	ALA	0	-0.025	-0.014	17.225	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	111	THR	0	-0.006	-0.008	18.725	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	112	CYS	0	-0.001	0.053	21.471	0.007	0.007	0.000	0.000	0.000	0.000
107	A	113	ASP	-1	-0.720	-0.798	23.226	-0.071	-0.071	0.000	0.000	0.000	0.000
108	A	114	TRP	0	-0.023	-0.024	20.916	0.009	0.009	0.000	0.000	0.000	0.000
109	A	115	THR	0	0.020	-0.001	26.593	0.007	0.007	0.000	0.000	0.000	0.000
110	A	116	ASN	0	-0.004	0.009	29.362	0.009	0.009	0.000	0.000	0.000	0.000
111	A	117	ALA	0	0.042	0.017	30.237	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.037	0.010	31.007	0.000	0.000	0.000	0.000	0.000	0.000
113	A	119	ASP	-1	-0.769	-0.854	26.177	-0.069	-0.069	0.000	0.000	0.000	0.000
114	A	120	TYR	0	0.012	-0.028	26.196	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	121	ILE	0	-0.002	0.017	28.012	0.002	0.002	0.000	0.000	0.000	0.000
116	A	122	LEU	0	0.043	0.036	24.573	0.001	0.001	0.000	0.000	0.000	0.000
117	A	123	ALA	0	-0.031	-0.018	23.620	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	124	ASN	0	-0.011	-0.018	24.259	0.006	0.006	0.000	0.000	0.000	0.000
119	A	125	THR	0	-0.002	0.005	26.908	0.005	0.005	0.000	0.000	0.000	0.000
120	A	126	CYS	0	-0.035	0.022	22.381	0.000	0.000	0.000	0.000	0.000	0.000
121	A	127	THR	0	0.009	-0.001	20.060	0.010	0.010	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.694	-0.832	20.691	-0.025	-0.025	0.000	0.000	0.000	0.000
123	A	129	ARG	1	0.880	0.927	13.648	0.088	0.088	0.000	0.000	0.000	0.000
124	A	130	LEU	0	0.008	-0.002	16.933	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	131	LYS	1	0.862	0.959	18.886	0.034	0.034	0.000	0.000	0.000	0.000
126	A	132	LEU	0	0.011	0.017	16.331	0.000	0.000	0.000	0.000	0.000	0.000
127	A	133	PHE	0	0.005	0.006	13.644	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	134	ALA	0	0.035	0.009	16.097	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	135	ALA	0	-0.010	-0.010	19.456	0.001	0.001	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.785	-0.876	12.383	-0.115	-0.115	0.000	0.000	0.000	0.000
131	A	137	THR	0	-0.009	-0.011	16.434	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	138	LEU	0	-0.071	0.011	17.691	0.003	0.003	0.000	0.000	0.000	0.000
133	A	139	LYS	1	0.948	0.985	19.668	0.021	0.021	0.000	0.000	0.000	0.000
134	A	140	ALA	0	-0.008	0.005	16.763	0.005	0.005	0.000	0.000	0.000	0.000
135	A	141	THR	0	0.006	-0.004	18.852	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.712	-0.790	21.463	-0.037	-0.037	0.000	0.000	0.000	0.000
137	A	143	GLU	-1	-0.789	-0.882	20.944	-0.026	-0.026	0.000	0.000	0.000	0.000
138	A	144	THR	0	-0.013	-0.006	19.707	0.000	0.000	0.000	0.000	0.000	0.000
139	A	145	PHE	0	0.012	0.006	22.673	0.004	0.004	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.791	0.883	25.606	0.030	0.030	0.000	0.000	0.000	0.000
141	A	147	LEU	0	0.003	0.006	22.521	0.004	0.004	0.000	0.000	0.000	0.000
142	A	148	SER	0	-0.083	-0.047	27.055	0.002	0.002	0.000	0.000	0.000	0.000
143	A	149	TYR	0	0.002	-0.002	29.302	0.003	0.003	0.000	0.000	0.000	0.000
144	A	150	GLY	0	0.006	0.002	31.725	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	151	ILE	0	-0.019	-0.004	31.456	0.001	0.001	0.000	0.000	0.000	0.000
146	A	152	ALA	0	-0.022	-0.004	35.014	0.000	0.000	0.000	0.000	0.000	0.000
147	A	153	THR	0	0.008	-0.011	38.156	0.000	0.000	0.000	0.000	0.000	0.000
148	A	154	VAL	0	-0.051	0.003	40.845	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	155	ARG	1	0.899	0.950	43.930	0.008	0.008	0.000	0.000	0.000	0.000
150	A	156	GLU	-1	-0.822	-0.912	47.201	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	157	VAL	0	-0.026	-0.015	48.144	0.000	0.000	0.000	0.000	0.000	0.000
152	A	158	LEU	0	0.004	0.019	50.387	0.000	0.000	0.000	0.000	0.000	0.000
153	A	159	SER	0	-0.009	-0.005	51.996	0.000	0.000	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.805	-0.874	51.137	0.001	0.001	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.824	0.885	49.203	0.000	0.000	0.000	0.000	0.000	0.000
156	A	162	GLU	-1	-0.915	-0.964	49.257	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	163	LEU	0	-0.036	-0.024	44.947	0.000	0.000	0.000	0.000	0.000	0.000
158	A	164	HIS	0	-0.013	-0.011	48.952	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	165	LEU	0	-0.025	-0.019	42.387	0.000	0.000	0.000	0.000	0.000	0.000
160	A	166	SER	0	-0.014	-0.022	43.944	0.000	0.000	0.000	0.000	0.000	0.000
161	A	167	TRP	0	-0.022	-0.019	36.764	0.000	0.000	0.000	0.000	0.000	0.000
162	A	168	GLU	-1	-0.872	-0.911	34.631	-0.025	-0.025	0.000	0.000	0.000	0.000
163	A	169	VAL	0	-0.009	-0.019	38.417	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	170	GLY	0	0.000	0.000	37.485	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	171	LYS	1	0.913	0.970	29.240	0.034	0.034	0.000	0.000	0.000	0.000
166	A	172	PRO	0	-0.029	-0.006	33.564	0.003	0.003	0.000	0.000	0.000	0.000
167	A	173	ARG	1	1.003	0.988	35.620	0.024	0.024	0.000	0.000	0.000	0.000
168	A	174	PRO	0	-0.011	0.010	34.618	0.000	0.000	0.000	0.000	0.000	0.000
169	A	175	PRO	0	-0.048	-0.021	36.241	0.002	0.002	0.000	0.000	0.000	0.000
170	A	176	LEU	0	0.027	0.017	38.912	0.001	0.001	0.000	0.000	0.000	0.000
171	A	177	ASN	0	0.022	-0.001	38.259	0.001	0.001	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.880	0.921	39.325	0.005	0.005	0.000	0.000	0.000	0.000
173	A	179	ASN	0	-0.046	-0.033	36.310	0.002	0.002	0.000	0.000	0.000	0.000
174	A	180	TYR	0	-0.021	-0.005	33.242	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	181	VAL	0	-0.009	-0.006	33.228	0.001	0.001	0.000	0.000	0.000	0.000
176	A	182	PHE	0	-0.002	0.015	32.556	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	183	THR	0	-0.003	-0.023	30.400	0.003	0.003	0.000	0.000	0.000	0.000
178	A	184	GLY	0	0.022	-0.005	32.748	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	185	TYR	0	-0.097	-0.055	29.265	0.003	0.003	0.000	0.000	0.000	0.000
180	A	186	NME	0	0.051	0.074	35.396	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	193	ACE	0	0.060	-0.007	35.275	0.000	0.000	0.000	0.000	0.000	0.000
182	A	194	GLN	0	-0.056	-0.049	31.249	0.002	0.002	0.000	0.000	0.000	0.000
183	A	195	ILE	0	-0.026	0.011	33.906	0.002	0.002	0.000	0.000	0.000	0.000
184	A	196	GLY	0	0.048	0.017	35.715	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	197	GLU	-1	-0.909	-0.958	31.635	0.001	0.001	0.000	0.000	0.000	0.000
186	A	198	TYR	0	0.020	0.035	35.498	0.000	0.000	0.000	0.000	0.000	0.000
187	A	199	THR	0	-0.034	-0.021	37.079	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	200	PHE	0	0.034	0.011	38.728	0.000	0.000	0.000	0.000	0.000	0.000
189	A	201	GLU	-1	-0.796	-0.870	42.104	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	202	LYS	1	0.922	0.977	45.038	0.011	0.011	0.000	0.000	0.000	0.000
191	A	203	NME	0	0.032	0.031	48.185	0.000	0.000	0.000	0.000	0.000	0.000
192	A	206	ACE	0	0.009	-0.008	54.722	0.000	0.000	0.000	0.000	0.000	0.000
193	A	207	ASP	-1	-0.920	-0.979	51.356	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	208	ALA	0	-0.006	0.003	50.972	0.000	0.000	0.000	0.000	0.000	0.000
195	A	209	VAL	0	-0.059	-0.014	45.607	0.000	0.000	0.000	0.000	0.000	0.000
196	A	210	VAL	0	0.013	0.004	47.204	0.001	0.001	0.000	0.000	0.000	0.000
197	A	211	TYR	0	-0.057	-0.027	43.918	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	212	ARG	1	0.849	0.905	42.560	0.005	0.005	0.000	0.000	0.000	0.000
199	A	213	GLY	0	0.046	0.012	40.952	0.000	0.000	0.000	0.000	0.000	0.000
200	A	214	THR	0	-0.053	-0.028	38.423	0.000	0.000	0.000	0.000	0.000	0.000
201	A	215	THR	0	-0.011	0.007	38.720	0.001	0.001	0.000	0.000	0.000	0.000
202	A	216	THR	0	0.032	0.003	41.778	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	217	TYR	0	-0.006	0.000	42.193	0.001	0.001	0.000	0.000	0.000	0.000
204	A	218	LYS	1	0.961	0.982	44.724	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	219	LEU	0	0.011	0.003	41.608	0.000	0.000	0.000	0.000	0.000	0.000
206	A	220	ASN	0	0.001	0.010	43.308	0.000	0.000	0.000	0.000	0.000	0.000
207	A	221	VAL	0	0.001	-0.014	43.959	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	222	GLY	0	0.016	0.009	43.319	0.000	0.000	0.000	0.000	0.000	0.000
209	A	223	ASP	-1	-0.887	-0.935	39.645	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	224	TYR	0	-0.031	-0.039	31.947	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	225	PHE	0	-0.003	0.004	34.987	0.002	0.002	0.000	0.000	0.000	0.000
212	A	226	VAL	0	0.020	0.001	28.820	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	227	LEU	0	0.004	0.004	29.395	0.002	0.002	0.000	0.000	0.000	0.000
214	A	228	THR	0	0.008	0.010	27.773	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	229	SER	0	-0.009	0.009	23.482	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	230	HIS	0	-0.022	-0.004	21.802	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	231	THR	0	0.024	0.010	16.409	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	232	VAL	0	-0.031	-0.006	16.388	0.010	0.010	0.000	0.000	0.000	0.000
219	A	233	MET	0	0.006	0.005	14.498	-0.012	-0.012	0.000	0.000	0.000	0.000
220	A	234	PRO	0	0.038	0.018	10.222	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	235	LEU	0	-0.044	0.014	13.019	0.035	0.035	0.000	0.000	0.000	0.000
222	A	236	SER	0	-0.001	0.006	13.174	-0.018	-0.018	0.000	0.000	0.000	0.000
223	A	237	ALA	0	0.021	0.023	14.572	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	238	PRO	0	-0.002	0.024	18.290	-0.015	-0.015	0.000	0.000	0.000	0.000
225	A	239	THR	0	-0.040	-0.037	20.546	0.006	0.006	0.000	0.000	0.000	0.000
226	A	240	LEU	0	-0.002	0.005	23.362	0.004	0.004	0.000	0.000	0.000	0.000
227	A	241	VAL	0	0.012	0.019	23.960	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	242	PRO	0	0.002	-0.010	23.949	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	243	GLN	0	0.023	0.004	26.906	0.006	0.006	0.000	0.000	0.000	0.000
230	A	244	GLU	-1	-0.796	-0.854	29.228	0.036	0.036	0.000	0.000	0.000	0.000
231	A	245	HIS	0	0.010	0.010	32.761	0.000	0.000	0.000	0.000	0.000	0.000
232	A	246	TYR	0	-0.113	-0.086	32.444	0.001	0.001	0.000	0.000	0.000	0.000
233	A	247	VAL	0	0.050	0.017	38.679	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	248	ARG	1	0.915	0.959	37.191	-0.027	-0.027	0.000	0.000	0.000	0.000
235	A	249	ILE	0	0.027	0.016	40.854	0.001	0.001	0.000	0.000	0.000	0.000
236	A	250	THR	0	-0.019	-0.003	36.110	0.001	0.001	0.000	0.000	0.000	0.000
237	A	251	GLY	0	-0.010	0.004	37.231	0.001	0.001	0.000	0.000	0.000	0.000
238	A	252	LEU	0	0.013	0.016	37.720	0.002	0.002	0.000	0.000	0.000	0.000
239	A	253	TYR	0	0.000	-0.007	40.724	0.000	0.000	0.000	0.000	0.000	0.000
240	A	254	PRO	0	0.008	0.015	44.415	0.000	0.000	0.000	0.000	0.000	0.000
241	A	255	THR	0	-0.003	0.005	46.872	0.001	0.001	0.000	0.000	0.000	0.000
242	A	256	LEU	0	0.019	0.000	50.334	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	257	ASN	0	-0.031	-0.004	53.499	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	258	ILE	0	-0.025	-0.008	49.640	0.000	0.000	0.000	0.000	0.000	0.000
245	A	259	SER	0	0.055	0.024	52.858	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	260	ASP	-1	-0.821	-0.912	53.901	0.009	0.009	0.000	0.000	0.000	0.000
247	A	261	GLU	-1	-0.767	-0.847	53.549	0.009	0.009	0.000	0.000	0.000	0.000
248	A	262	PHE	0	-0.036	-0.011	48.433	0.000	0.000	0.000	0.000	0.000	0.000
249	A	263	SER	0	0.050	0.023	50.486	0.000	0.000	0.000	0.000	0.000	0.000
250	A	264	SER	0	-0.035	-0.023	52.087	0.000	0.000	0.000	0.000	0.000	0.000
251	A	265	ASN	0	-0.053	-0.032	46.668	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	266	VAL	0	0.058	0.042	47.054	0.001	0.001	0.000	0.000	0.000	0.000
253	A	267	ALA	0	0.011	0.003	47.362	0.001	0.001	0.000	0.000	0.000	0.000
254	A	268	ASN	0	-0.024	-0.025	44.151	0.000	0.000	0.000	0.000	0.000	0.000
255	A	269	TYR	0	0.040	0.017	42.887	0.001	0.001	0.000	0.000	0.000	0.000
256	A	270	GLN	0	0.005	0.023	42.620	0.002	0.002	0.000	0.000	0.000	0.000
257	A	271	LYS	1	0.904	0.949	40.471	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	272	VAL	0	-0.019	-0.002	37.651	0.001	0.001	0.000	0.000	0.000	0.000
259	A	273	GLY	0	0.047	0.019	37.793	0.002	0.002	0.000	0.000	0.000	0.000
260	A	274	MET	0	-0.059	-0.028	39.158	0.002	0.002	0.000	0.000	0.000	0.000
261	A	275	GLN	0	-0.007	-0.003	35.786	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	276	LYS	1	0.852	0.944	28.451	-0.038	-0.038	0.000	0.000	0.000	0.000
263	A	277	TYR	0	-0.005	-0.016	29.497	0.002	0.002	0.000	0.000	0.000	0.000
264	A	278	SER	0	0.011	0.007	32.888	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	279	THR	0	-0.022	-0.027	34.212	0.000	0.000	0.000	0.000	0.000	0.000
266	A	280	LEU	0	0.010	-0.003	36.736	0.000	0.000	0.000	0.000	0.000	0.000
267	A	281	GLN	0	-0.022	-0.022	39.537	0.000	0.000	0.000	0.000	0.000	0.000
268	A	282	GLY	0	0.020	-0.010	41.285	0.001	0.001	0.000	0.000	0.000	0.000
269	A	283	PRO	0	0.003	0.031	43.604	0.000	0.000	0.000	0.000	0.000	0.000
270	A	284	PRO	0	-0.010	0.005	45.519	0.001	0.001	0.000	0.000	0.000	0.000
271	A	285	GLY	0	0.052	0.026	47.125	0.000	0.000	0.000	0.000	0.000	0.000
272	A	286	THR	0	-0.042	-0.022	46.634	0.001	0.001	0.000	0.000	0.000	0.000
273	A	287	GLY	0	0.041	0.031	47.682	0.000	0.000	0.000	0.000	0.000	0.000
274	A	288	LYS	1	0.870	0.943	40.930	0.000	0.000	0.000	0.000	0.000	0.000
275	A	289	SER	0	0.045	0.037	42.884	0.001	0.001	0.000	0.000	0.000	0.000
276	A	290	HIS	0	0.009	0.000	43.925	0.001	0.001	0.000	0.000	0.000	0.000
277	A	291	PHE	0	-0.013	-0.002	40.667	0.001	0.001	0.000	0.000	0.000	0.000
278	A	292	ALA	0	0.030	0.000	40.238	0.001	0.001	0.000	0.000	0.000	0.000
279	A	293	ILE	0	-0.020	0.000	41.809	0.002	0.002	0.000	0.000	0.000	0.000
280	A	294	GLY	0	0.069	0.023	44.020	0.001	0.001	0.000	0.000	0.000	0.000
281	A	295	LEU	0	-0.046	-0.011	39.044	0.000	0.000	0.000	0.000	0.000	0.000
282	A	296	ALA	0	-0.018	-0.008	41.989	0.001	0.001	0.000	0.000	0.000	0.000
283	A	297	LEU	0	-0.016	-0.004	43.316	0.001	0.001	0.000	0.000	0.000	0.000
284	A	298	TYR	0	-0.030	-0.014	44.888	0.000	0.000	0.000	0.000	0.000	0.000
285	A	299	TYR	0	-0.018	-0.042	41.776	0.000	0.000	0.000	0.000	0.000	0.000
286	A	300	PRO	0	0.061	0.051	43.129	0.002	0.002	0.000	0.000	0.000	0.000
287	A	301	SER	0	0.033	0.025	43.135	0.001	0.001	0.000	0.000	0.000	0.000
288	A	302	ALA	0	-0.059	-0.014	38.840	0.002	0.002	0.000	0.000	0.000	0.000
289	A	303	ARG	1	0.872	0.932	31.566	-0.049	-0.049	0.000	0.000	0.000	0.000
290	A	304	ILE	0	-0.036	-0.025	35.894	0.001	0.001	0.000	0.000	0.000	0.000
291	A	305	VAL	0	0.015	0.017	30.830	0.000	0.000	0.000	0.000	0.000	0.000
292	A	306	TYR	0	-0.026	-0.030	33.974	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	307	THR	0	-0.014	-0.026	29.689	0.000	0.000	0.000	0.000	0.000	0.000
294	A	308	ALA	0	0.043	0.013	32.294	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	309	CYS	0	-0.033	0.008	29.747	0.003	0.003	0.000	0.000	0.000	0.000
296	A	310	SER	0	-0.009	-0.009	31.293	0.002	0.002	0.000	0.000	0.000	0.000
297	A	311	HIS	0	0.089	0.028	32.610	0.002	0.002	0.000	0.000	0.000	0.000
298	A	312	ALA	0	0.039	0.044	36.380	0.001	0.001	0.000	0.000	0.000	0.000
299	A	313	ALA	0	0.020	0.016	36.343	0.001	0.001	0.000	0.000	0.000	0.000
300	A	314	VAL	0	0.054	0.036	34.216	0.001	0.001	0.000	0.000	0.000	0.000
301	A	315	ASP	-1	-0.726	-0.860	37.479	0.014	0.014	0.000	0.000	0.000	0.000
302	A	316	ALA	0	-0.010	0.005	40.885	0.000	0.000	0.000	0.000	0.000	0.000
303	A	317	LEU	0	-0.032	-0.016	37.484	0.000	0.000	0.000	0.000	0.000	0.000
304	A	318	CYS	0	-0.056	-0.021	39.857	0.001	0.001	0.000	0.000	0.000	0.000
305	A	319	GLU	-1	-0.873	-0.954	42.516	0.011	0.011	0.000	0.000	0.000	0.000
306	A	320	LYS	1	0.786	0.924	44.844	-0.009	-0.009	0.000	0.000	0.000	0.000
307	A	321	ALA	0	0.025	-0.002	43.140	0.000	0.000	0.000	0.000	0.000	0.000
308	A	322	LEU	0	0.004	0.014	45.275	0.001	0.001	0.000	0.000	0.000	0.000
309	A	323	LYS	1	0.870	0.956	47.689	-0.010	-0.010	0.000	0.000	0.000	0.000
310	A	324	TYR	0	-0.114	-0.091	48.113	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	325	LEU	0	0.007	0.013	43.271	0.000	0.000	0.000	0.000	0.000	0.000
312	A	326	PRO	0	-0.012	-0.006	46.456	0.000	0.000	0.000	0.000	0.000	0.000
313	A	327	ILE	0	0.068	0.030	45.897	0.001	0.001	0.000	0.000	0.000	0.000
314	A	328	ASP	-1	-0.847	-0.915	45.148	0.024	0.024	0.000	0.000	0.000	0.000
315	A	329	LYS	1	0.841	0.920	42.903	-0.022	-0.022	0.000	0.000	0.000	0.000
316	A	330	CYS	0	-0.069	-0.012	40.909	0.001	0.001	0.000	0.000	0.000	0.000
317	A	331	SER	0	-0.023	-0.019	37.465	0.001	0.001	0.000	0.000	0.000	0.000
318	A	332	ARG	1	0.836	0.900	35.244	-0.017	-0.017	0.000	0.000	0.000	0.000
319	A	333	ILE	0	-0.019	-0.019	31.082	0.001	0.001	0.000	0.000	0.000	0.000
320	A	334	ILE	0	0.034	0.016	34.087	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	335	PRO	0	-0.032	-0.007	29.811	0.003	0.003	0.000	0.000	0.000	0.000
322	A	336	ALA	0	0.039	0.004	30.749	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	337	ARG	1	0.931	0.972	28.680	-0.024	-0.024	0.000	0.000	0.000	0.000
324	A	338	ALA	0	0.048	0.023	32.669	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	339	ARG	1	0.912	0.979	29.497	-0.012	-0.012	0.000	0.000	0.000	0.000
326	A	340	VAL	0	0.005	-0.007	35.591	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	341	GLU	-1	-0.927	-0.950	38.688	0.010	0.010	0.000	0.000	0.000	0.000
328	A	342	CYS	0	-0.058	-0.030	38.574	0.000	0.000	0.000	0.000	0.000	0.000
329	A	343	PHE	0	-0.021	-0.023	40.713	0.000	0.000	0.000	0.000	0.000	0.000
330	A	344	ASP	-1	-0.845	-0.915	41.672	0.016	0.016	0.000	0.000	0.000	0.000
331	A	345	LYS	1	0.883	0.958	44.382	-0.012	-0.012	0.000	0.000	0.000	0.000
332	A	346	PHE	0	-0.001	0.000	40.899	0.000	0.000	0.000	0.000	0.000	0.000
333	A	347	LYS	1	0.912	0.956	39.972	-0.034	-0.034	0.000	0.000	0.000	0.000
334	A	348	VAL	0	0.042	0.020	37.313	0.001	0.001	0.000	0.000	0.000	0.000
335	A	349	ASN	0	-0.065	-0.030	34.177	0.001	0.001	0.000	0.000	0.000	0.000
336	A	350	SER	0	-0.008	-0.021	35.596	0.003	0.003	0.000	0.000	0.000	0.000
337	A	351	THR	0	0.031	-0.011	29.978	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	352	LEU	0	0.002	-0.003	32.665	0.001	0.001	0.000	0.000	0.000	0.000
339	A	353	GLU	-1	-0.734	-0.777	35.428	0.034	0.034	0.000	0.000	0.000	0.000
340	A	354	GLN	0	-0.053	-0.041	37.107	0.001	0.001	0.000	0.000	0.000	0.000
341	A	355	TYR	0	-0.017	-0.033	38.215	0.000	0.000	0.000	0.000	0.000	0.000
342	A	356	VAL	0	0.003	0.011	32.949	0.000	0.000	0.000	0.000	0.000	0.000
343	A	357	PHE	0	0.034	0.010	35.578	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	358	CYS	0	-0.018	-0.007	30.187	0.002	0.002	0.000	0.000	0.000	0.000
345	A	359	THR	0	-0.009	0.002	31.027	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	360	VAL	0	0.042	0.014	25.561	0.004	0.004	0.000	0.000	0.000	0.000
347	A	361	ASN	0	-0.009	-0.005	25.146	0.005	0.005	0.000	0.000	0.000	0.000
348	A	362	ALA	0	-0.063	-0.023	25.516	0.004	0.004	0.000	0.000	0.000	0.000
349	A	363	LEU	0	-0.002	0.007	25.888	0.003	0.003	0.000	0.000	0.000	0.000
350	A	364	PRO	0	0.030	0.021	25.304	0.005	0.005	0.000	0.000	0.000	0.000
351	A	365	GLU	-1	-0.916	-0.949	20.425	0.126	0.126	0.000	0.000	0.000	0.000
352	A	366	THR	0	-0.019	-0.009	24.466	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	367	THR	0	0.011	0.017	26.773	0.000	0.000	0.000	0.000	0.000	0.000
354	A	368	ALA	0	0.010	0.009	29.016	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	369	ASP	-1	-0.757	-0.828	32.108	0.041	0.041	0.000	0.000	0.000	0.000
356	A	370	ILE	0	-0.014	-0.029	34.376	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	371	VAL	0	0.030	0.035	29.507	0.001	0.001	0.000	0.000	0.000	0.000
358	A	372	VAL	0	-0.020	-0.013	32.743	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	373	PHE	0	0.021	-0.004	27.591	0.001	0.001	0.000	0.000	0.000	0.000
360	A	374	ASP	-1	-0.686	-0.795	33.045	0.004	0.004	0.000	0.000	0.000	0.000
361	A	375	GLU	-1	-0.752	-0.812	34.410	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	376	ILE	0	0.037	0.015	30.614	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	377	SER	0	0.011	0.005	32.726	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	378	MET	0	-0.055	-0.002	33.332	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	379	ALA	0	-0.017	0.012	28.719	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	380	THR	0	-0.002	0.001	25.438	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	381	ASN	0	0.044	-0.020	23.029	0.011	0.011	0.000	0.000	0.000	0.000
368	A	382	TYR	0	0.004	-0.012	17.165	0.010	0.010	0.000	0.000	0.000	0.000
369	A	383	ASP	-1	-0.761	-0.822	21.892	0.003	0.003	0.000	0.000	0.000	0.000
370	A	384	LEU	0	-0.050	-0.009	24.658	0.006	0.006	0.000	0.000	0.000	0.000
371	A	385	SER	0	0.034	0.032	19.029	0.009	0.009	0.000	0.000	0.000	0.000
372	A	386	VAL	0	-0.010	-0.003	20.427	0.011	0.011	0.000	0.000	0.000	0.000
373	A	387	VAL	0	0.020	0.006	21.664	0.010	0.010	0.000	0.000	0.000	0.000
374	A	388	ASN	0	-0.037	-0.002	22.334	0.009	0.009	0.000	0.000	0.000	0.000
375	A	389	ALA	0	0.003	0.005	18.452	0.009	0.009	0.000	0.000	0.000	0.000
376	A	390	ARG	1	0.829	0.922	20.293	-0.035	-0.035	0.000	0.000	0.000	0.000
377	A	391	LEU	0	0.012	0.011	22.799	0.002	0.002	0.000	0.000	0.000	0.000
378	A	392	ARG	1	0.848	0.932	20.495	-0.095	-0.095	0.000	0.000	0.000	0.000
379	A	393	ALA	0	0.013	-0.006	26.208	0.000	0.000	0.000	0.000	0.000	0.000
380	A	394	LYS	1	0.753	0.875	29.593	-0.040	-0.040	0.000	0.000	0.000	0.000
381	A	395	HIS	1	0.780	0.877	32.265	-0.029	-0.029	0.000	0.000	0.000	0.000
382	A	396	TYR	0	0.010	0.003	26.201	0.002	0.002	0.000	0.000	0.000	0.000
383	A	397	VAL	0	0.015	0.001	32.239	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	398	TYR	0	0.001	0.004	27.761	0.001	0.001	0.000	0.000	0.000	0.000
385	A	399	ILE	0	0.007	-0.002	34.391	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	400	GLY	0	0.035	0.009	36.711	0.000	0.000	0.000	0.000	0.000	0.000
387	A	401	ASP	-1	-0.709	-0.830	38.254	-0.005	-0.005	0.000	0.000	0.000	0.000
388	A	402	PRO	0	0.033	0.023	36.978	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	403	ALA	0	0.024	0.020	38.441	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	404	GLN	0	-0.076	-0.049	40.309	0.001	0.001	0.000	0.000	0.000	0.000
391	A	405	LEU	0	0.004	0.004	38.512	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	406	PRO	0	0.017	0.034	33.454	0.002	0.002	0.000	0.000	0.000	0.000
393	A	407	ALA	0	0.028	0.005	30.571	0.001	0.001	0.000	0.000	0.000	0.000
394	A	408	PRO	0	-0.032	-0.013	32.394	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	409	ARG	1	0.784	0.902	28.020	0.027	0.027	0.000	0.000	0.000	0.000
396	A	410	THR	0	-0.002	-0.024	28.762	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	411	LEU	0	0.016	0.014	25.020	0.000	0.000	0.000	0.000	0.000	0.000
398	A	412	LEU	0	-0.074	-0.006	29.595	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	413	THR	0	0.006	-0.004	31.772	0.003	0.003	0.000	0.000	0.000	0.000
400	A	414	LYS	1	0.834	0.936	31.913	0.055	0.055	0.000	0.000	0.000	0.000
401	A	415	GLY	0	0.071	0.041	34.742	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	416	THR	0	-0.017	-0.010	36.710	0.000	0.000	0.000	0.000	0.000	0.000
403	A	417	LEU	0	0.004	0.007	31.217	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	418	GLU	-1	-0.780	-0.875	34.984	-0.020	-0.020	0.000	0.000	0.000	0.000
405	A	419	PRO	0	0.057	0.008	34.991	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	420	GLU	-1	-0.852	-0.879	34.480	-0.025	-0.025	0.000	0.000	0.000	0.000
407	A	421	TYR	0	0.014	-0.007	30.989	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	422	PHE	0	-0.034	0.008	30.318	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	423	ASN	0	0.044	0.013	28.152	0.000	0.000	0.000	0.000	0.000	0.000
410	A	424	SER	0	0.040	0.001	25.483	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	425	VAL	0	0.026	0.020	28.588	0.001	0.001	0.000	0.000	0.000	0.000
412	A	426	CYS	0	-0.088	-0.039	31.460	0.001	0.001	0.000	0.000	0.000	0.000
413	A	427	ARG	1	0.879	0.927	30.131	0.028	0.028	0.000	0.000	0.000	0.000
414	A	428	LEU	0	-0.032	0.007	30.897	0.000	0.000	0.000	0.000	0.000	0.000
415	A	429	MET	0	-0.013	-0.009	34.098	0.000	0.000	0.000	0.000	0.000	0.000
416	A	430	LYS	1	0.818	0.898	36.452	0.014	0.014	0.000	0.000	0.000	0.000
417	A	431	THR	0	-0.069	-0.040	34.866	0.000	0.000	0.000	0.000	0.000	0.000
418	A	432	ILE	0	-0.021	-0.010	35.442	0.000	0.000	0.000	0.000	0.000	0.000
419	A	433	GLY	0	0.023	0.041	38.531	0.001	0.001	0.000	0.000	0.000	0.000
420	A	434	PRO	0	-0.043	-0.021	38.605	0.001	0.001	0.000	0.000	0.000	0.000
421	A	435	ASP	-1	-0.812	-0.868	37.126	0.004	0.004	0.000	0.000	0.000	0.000
422	A	436	MET	0	-0.037	-0.004	39.609	0.001	0.001	0.000	0.000	0.000	0.000
423	A	437	PHE	0	0.034	0.016	42.307	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	438	LEU	0	-0.047	-0.008	44.738	0.001	0.001	0.000	0.000	0.000	0.000
425	A	439	GLY	0	0.072	0.021	47.234	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	440	THR	0	-0.045	-0.019	50.190	0.000	0.000	0.000	0.000	0.000	0.000
427	A	441	CYS	0	-0.006	-0.001	50.904	0.001	0.001	0.000	0.000	0.000	0.000
428	A	442	ARG	1	0.935	0.957	52.356	-0.003	-0.003	0.000	0.000	0.000	0.000
429	A	443	ARG	1	0.795	0.900	47.319	0.000	0.000	0.000	0.000	0.000	0.000
430	A	444	CYS	0	-0.043	-0.005	52.825	0.000	0.000	0.000	0.000	0.000	0.000
431	A	445	PRO	0	0.053	0.060	55.293	0.000	0.000	0.000	0.000	0.000	0.000
432	A	446	ALA	0	0.068	0.005	57.488	0.000	0.000	0.000	0.000	0.000	0.000
433	A	447	GLU	-1	-0.710	-0.847	58.365	-0.003	-0.003	0.000	0.000	0.000	0.000
434	A	448	ILE	0	-0.019	-0.003	53.262	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	449	VAL	0	-0.041	-0.021	53.306	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	450	ASP	-1	-0.806	-0.892	53.925	-0.004	-0.004	0.000	0.000	0.000	0.000
437	A	451	THR	0	-0.043	-0.013	53.426	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	452	VAL	0	0.022	0.008	49.442	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	453	SER	0	-0.049	-0.036	50.078	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	454	ALA	0	0.034	0.026	51.012	0.000	0.000	0.000	0.000	0.000	0.000
441	A	455	LEU	0	-0.053	-0.005	48.752	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	456	VAL	0	-0.043	-0.029	45.107	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	457	TYR	0	-0.052	-0.044	44.396	0.000	0.000	0.000	0.000	0.000	0.000
444	A	458	ASP	-1	-0.824	-0.904	47.855	-0.008	-0.008	0.000	0.000	0.000	0.000
445	A	459	ASN	0	0.000	0.004	49.778	0.001	0.001	0.000	0.000	0.000	0.000
446	A	460	LYS	1	0.852	0.924	48.854	0.007	0.007	0.000	0.000	0.000	0.000
447	A	461	LEU	0	-0.051	-0.008	49.230	0.001	0.001	0.000	0.000	0.000	0.000
448	A	462	LYS	1	0.873	0.938	51.593	0.003	0.003	0.000	0.000	0.000	0.000
449	A	463	ALA	0	-0.008	0.001	54.450	0.000	0.000	0.000	0.000	0.000	0.000
450	A	464	HIS	0	0.022	0.025	56.381	0.000	0.000	0.000	0.000	0.000	0.000
451	A	465	LYS	1	0.837	0.914	57.159	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	466	ASP	-1	-0.766	-0.873	60.144	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	467	LYS	1	0.802	0.890	61.587	0.004	0.004	0.000	0.000	0.000	0.000
454	A	468	SER	0	-0.029	-0.027	61.465	0.000	0.000	0.000	0.000	0.000	0.000
455	A	469	ALA	0	0.003	0.020	63.733	0.000	0.000	0.000	0.000	0.000	0.000
456	A	470	GLN	0	-0.013	0.024	63.076	0.000	0.000	0.000	0.000	0.000	0.000
457	A	471	CYS	0	-0.034	0.015	59.779	0.000	0.000	0.000	0.000	0.000	0.000
458	A	472	PHE	0	0.053	0.020	61.064	0.000	0.000	0.000	0.000	0.000	0.000
459	A	473	LYS	1	0.798	0.902	59.835	0.007	0.007	0.000	0.000	0.000	0.000
460	A	474	MET	0	0.011	0.012	60.421	0.000	0.000	0.000	0.000	0.000	0.000
461	A	475	PHE	0	-0.007	0.012	58.162	0.000	0.000	0.000	0.000	0.000	0.000
462	A	476	TYR	0	0.053	0.027	59.885	0.000	0.000	0.000	0.000	0.000	0.000
463	A	477	LYS	1	0.847	0.915	56.759	0.012	0.012	0.000	0.000	0.000	0.000
464	A	478	GLY	0	0.018	0.036	57.904	0.000	0.000	0.000	0.000	0.000	0.000
465	A	479	VAL	0	-0.010	-0.006	58.358	0.000	0.000	0.000	0.000	0.000	0.000
466	A	480	ILE	0	-0.009	0.015	52.036	0.000	0.000	0.000	0.000	0.000	0.000
467	A	481	THR	0	-0.021	-0.005	54.065	0.000	0.000	0.000	0.000	0.000	0.000
468	A	482	HIS	0	0.017	-0.007	48.760	0.000	0.000	0.000	0.000	0.000	0.000
469	A	483	ASP	-1	-0.869	-0.918	47.603	-0.012	-0.012	0.000	0.000	0.000	0.000
470	A	484	VAL	0	0.051	0.030	43.457	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	485	SER	0	0.007	0.009	42.944	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	486	SER	0	-0.050	-0.024	44.462	0.000	0.000	0.000	0.000	0.000	0.000
473	A	487	ALA	0	0.041	0.025	45.950	0.000	0.000	0.000	0.000	0.000	0.000
474	A	488	ILE	0	-0.037	-0.023	49.272	0.001	0.001	0.000	0.000	0.000	0.000
475	A	489	ASN	0	0.006	-0.027	52.656	0.000	0.000	0.000	0.000	0.000	0.000
476	A	490	ARG	1	0.931	0.955	55.761	0.009	0.009	0.000	0.000	0.000	0.000
477	A	491	PRO	0	0.020	0.021	58.684	0.001	0.001	0.000	0.000	0.000	0.000
478	A	492	GLN	0	0.033	0.012	55.631	0.001	0.001	0.000	0.000	0.000	0.000
479	A	493	ILE	0	-0.010	0.003	55.297	0.001	0.001	0.000	0.000	0.000	0.000
480	A	494	GLY	0	-0.026	-0.013	59.410	0.001	0.001	0.000	0.000	0.000	0.000
481	A	495	VAL	0	0.043	0.020	62.037	0.000	0.000	0.000	0.000	0.000	0.000
482	A	496	VAL	0	-0.003	0.002	58.596	0.000	0.000	0.000	0.000	0.000	0.000
483	A	497	ARG	1	0.898	0.940	62.031	0.005	0.005	0.000	0.000	0.000	0.000
484	A	498	GLU	-1	-0.809	-0.878	64.299	-0.004	-0.004	0.000	0.000	0.000	0.000
485	A	499	PHE	0	0.042	0.023	63.415	0.000	0.000	0.000	0.000	0.000	0.000
486	A	500	LEU	0	0.017	-0.001	61.424	0.000	0.000	0.000	0.000	0.000	0.000
487	A	501	THR	0	-0.096	-0.042	65.781	0.000	0.000	0.000	0.000	0.000	0.000
488	A	502	ARG	1	0.854	0.909	69.186	0.004	0.004	0.000	0.000	0.000	0.000
489	A	503	ASN	0	-0.047	0.013	66.422	0.000	0.000	0.000	0.000	0.000	0.000
490	A	504	PRO	0	0.064	0.029	66.409	0.000	0.000	0.000	0.000	0.000	0.000
491	A	505	ALA	0	0.031	0.015	66.108	0.000	0.000	0.000	0.000	0.000	0.000
492	A	506	TRP	0	-0.043	-0.032	59.726	0.000	0.000	0.000	0.000	0.000	0.000
493	A	507	ARG	1	0.941	0.978	61.600	0.000	0.000	0.000	0.000	0.000	0.000
494	A	508	LYS	1	0.867	0.919	59.714	-0.001	-0.001	0.000	0.000	0.000	0.000
495	A	509	ALA	0	-0.018	0.016	57.898	0.000	0.000	0.000	0.000	0.000	0.000
496	A	510	VAL	0	-0.011	0.003	51.225	0.000	0.000	0.000	0.000	0.000	0.000
497	A	511	PHE	0	-0.004	-0.006	52.452	0.000	0.000	0.000	0.000	0.000	0.000
498	A	512	ILE	0	-0.017	-0.029	48.368	0.000	0.000	0.000	0.000	0.000	0.000
499	A	513	SER	0	0.019	-0.003	49.202	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	514	PRO	0	-0.005	-0.002	45.771	0.000	0.000	0.000	0.000	0.000	0.000
501	A	515	TYR	0	0.018	0.016	44.949	-0.002	-0.002	0.000	0.000	0.000	0.000
502	A	516	ASN	0	0.059	0.012	42.277	0.002	0.002	0.000	0.000	0.000	0.000
503	A	517	SER	0	0.014	0.031	46.310	0.001	0.001	0.000	0.000	0.000	0.000
504	A	518	GLN	0	0.083	0.041	48.977	0.000	0.000	0.000	0.000	0.000	0.000
505	A	519	ASN	0	-0.025	-0.012	47.585	0.001	0.001	0.000	0.000	0.000	0.000
506	A	520	ALA	0	0.010	0.012	49.746	0.001	0.001	0.000	0.000	0.000	0.000
507	A	521	VAL	0	-0.014	-0.012	51.579	0.001	0.001	0.000	0.000	0.000	0.000
508	A	522	ALA	0	0.015	0.003	54.255	0.001	0.001	0.000	0.000	0.000	0.000
509	A	523	SER	0	-0.026	0.003	53.222	0.001	0.001	0.000	0.000	0.000	0.000
510	A	524	LYS	1	0.953	0.982	55.334	0.004	0.004	0.000	0.000	0.000	0.000
511	A	525	ILE	0	-0.081	-0.049	57.806	0.000	0.000	0.000	0.000	0.000	0.000
512	A	526	LEU	0	-0.034	-0.018	57.710	0.000	0.000	0.000	0.000	0.000	0.000
513	A	527	GLY	0	0.002	0.017	58.580	0.000	0.000	0.000	0.000	0.000	0.000
514	A	528	LEU	0	-0.039	-0.001	56.754	0.000	0.000	0.000	0.000	0.000	0.000
515	A	529	PRO	0	0.009	0.008	53.008	0.000	0.000	0.000	0.000	0.000	0.000
516	A	530	THR	0	0.027	0.011	49.229	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	531	GLN	0	0.039	0.027	46.189	0.001	0.001	0.000	0.000	0.000	0.000
518	A	532	THR	0	-0.004	0.042	42.675	0.000	0.000	0.000	0.000	0.000	0.000
519	A	533	VAL	0	0.029	0.007	44.457	0.001	0.001	0.000	0.000	0.000	0.000
520	A	534	ASP	-1	-0.735	-0.809	39.545	-0.012	-0.012	0.000	0.000	0.000	0.000
521	A	535	SER	0	-0.020	-0.008	41.050	0.001	0.001	0.000	0.000	0.000	0.000
522	A	536	SER	0	-0.012	0.003	42.408	0.001	0.001	0.000	0.000	0.000	0.000
523	A	537	GLN	0	0.026	0.009	38.258	0.000	0.000	0.000	0.000	0.000	0.000
524	A	538	GLY	0	0.021	0.022	42.390	0.001	0.001	0.000	0.000	0.000	0.000
525	A	539	SER	0	-0.044	-0.017	43.615	0.002	0.002	0.000	0.000	0.000	0.000
526	A	540	GLU	-1	-0.822	-0.887	46.868	0.002	0.002	0.000	0.000	0.000	0.000
527	A	541	TYR	0	-0.006	-0.043	48.149	0.001	0.001	0.000	0.000	0.000	0.000
528	A	542	ASP	-1	-0.818	-0.881	53.758	0.001	0.001	0.000	0.000	0.000	0.000
529	A	543	TYR	0	-0.011	-0.024	57.333	0.000	0.000	0.000	0.000	0.000	0.000
530	A	544	VAL	0	0.009	0.009	52.652	0.000	0.000	0.000	0.000	0.000	0.000
531	A	545	ILE	0	0.028	0.012	55.384	0.000	0.000	0.000	0.000	0.000	0.000
532	A	546	PHE	0	0.031	0.002	49.252	0.000	0.000	0.000	0.000	0.000	0.000
533	A	547	THR	0	0.021	0.027	53.254	0.000	0.000	0.000	0.000	0.000	0.000
534	A	548	GLN	0	0.090	0.022	50.214	0.000	0.000	0.000	0.000	0.000	0.000
535	A	549	THR	0	-0.067	-0.025	50.632	-0.001	-0.001	0.000	0.000	0.000	0.000
536	A	550	THR	0	0.064	0.033	49.071	0.000	0.000	0.000	0.000	0.000	0.000
537	A	551	GLU	-1	-0.812	-0.829	50.805	-0.013	-0.013	0.000	0.000	0.000	0.000
538	A	552	THR	0	0.028	0.022	45.779	0.000	0.000	0.000	0.000	0.000	0.000
539	A	553	ALA	0	0.076	0.026	42.789	0.001	0.001	0.000	0.000	0.000	0.000
540	A	554	HIS	0	-0.014	0.000	41.587	0.000	0.000	0.000	0.000	0.000	0.000
541	A	555	SER	0	-0.030	-0.042	43.513	0.001	0.001	0.000	0.000	0.000	0.000
542	A	556	CYS	0	-0.010	0.018	46.790	0.002	0.002	0.000	0.000	0.000	0.000
543	A	557	ASN	0	0.061	0.068	41.140	0.001	0.001	0.000	0.000	0.000	0.000
544	A	558	VAL	0	0.062	0.020	44.097	0.001	0.001	0.000	0.000	0.000	0.000
545	A	559	ASN	0	-0.003	0.006	39.693	0.001	0.001	0.000	0.000	0.000	0.000
546	A	560	ARG	1	0.784	0.868	39.564	0.016	0.016	0.000	0.000	0.000	0.000
547	A	561	PHE	0	0.057	0.013	44.142	0.001	0.001	0.000	0.000	0.000	0.000
548	A	562	ASN	0	0.000	-0.023	44.503	0.002	0.002	0.000	0.000	0.000	0.000
549	A	563	VAL	0	-0.028	0.012	42.562	0.001	0.001	0.000	0.000	0.000	0.000
550	A	564	ALA	0	0.000	0.005	46.013	0.001	0.001	0.000	0.000	0.000	0.000
551	A	565	ILE	0	0.019	-0.003	48.651	0.001	0.001	0.000	0.000	0.000	0.000
552	A	566	THR	0	-0.018	-0.029	48.164	0.001	0.001	0.000	0.000	0.000	0.000
553	A	567	ARG	1	0.823	0.905	45.394	0.004	0.004	0.000	0.000	0.000	0.000
554	A	568	ALA	0	0.026	0.022	50.452	0.001	0.001	0.000	0.000	0.000	0.000
555	A	569	LYS	1	0.854	0.921	53.717	-0.002	-0.002	0.000	0.000	0.000	0.000
556	A	570	VAL	0	-0.036	-0.017	56.155	0.000	0.000	0.000	0.000	0.000	0.000
557	A	571	GLY	0	0.062	0.042	59.161	0.000	0.000	0.000	0.000	0.000	0.000
558	A	572	ILE	0	-0.020	-0.021	53.991	0.000	0.000	0.000	0.000	0.000	0.000
559	A	573	LEU	0	0.017	0.038	58.074	0.000	0.000	0.000	0.000	0.000	0.000
560	A	574	CYS	0	-0.064	-0.017	55.441	0.000	0.000	0.000	0.000	0.000	0.000
561	A	575	ILE	0	0.009	0.009	56.917	0.000	0.000	0.000	0.000	0.000	0.000
562	A	576	MET	0	-0.051	-0.016	52.961	0.000	0.000	0.000	0.000	0.000	0.000
563	A	577	SER	0	0.042	-0.009	53.688	0.000	0.000	0.000	0.000	0.000	0.000
564	A	578	ASP	-1	-0.783	-0.886	52.514	-0.013	-0.013	0.000	0.000	0.000	0.000
565	A	579	ARG	1	0.826	0.918	54.622	0.010	0.010	0.000	0.000	0.000	0.000
566	A	580	ASP	-1	-0.708	-0.822	52.113	-0.012	-0.012	0.000	0.000	0.000	0.000
567	A	581	LEU	0	-0.021	-0.018	49.413	0.001	0.001	0.000	0.000	0.000	0.000
568	A	582	TYR	0	-0.003	-0.003	53.936	0.001	0.001	0.000	0.000	0.000	0.000
569	A	583	ASP	-1	-0.786	-0.871	57.421	-0.008	-0.008	0.000	0.000	0.000	0.000
570	A	584	LYS	1	0.800	0.909	51.614	0.013	0.013	0.000	0.000	0.000	0.000
571	A	585	LEU	0	-0.021	0.016	54.779	0.001	0.001	0.000	0.000	0.000	0.000
572	A	586	GLN	0	-0.036	0.004	57.394	0.000	0.000	0.000	0.000	0.000	0.000
573	A	587	PHE	0	-0.027	-0.044	55.888	0.001	0.001	0.000	0.000	0.000	0.000
574	A	588	THR	0	0.051	0.031	61.780	0.000	0.000	0.000	0.000	0.000	0.000
575	A	589	SER	0	-0.022	-0.015	64.361	0.000	0.000	0.000	0.000	0.000	0.000
576	A	590	LEU	0	-0.020	-0.012	64.533	0.000	0.000	0.000	0.000	0.000	0.000
577	A	591	GLU	-1	-0.932	-0.968	66.554	-0.006	-0.006	0.000	0.000	0.000	0.000
578	A	592	ILE	-1	-0.955	-0.977	67.214	-0.006	-0.006	0.000	0.000	0.000	0.000
579	A	801	HOH	0	-0.015	-0.012	62.223	0.000	0.000	0.000	0.000	0.000	0.000
580	A	802	HOH	0	0.007	0.015	29.537	-0.001	-0.001	0.000	0.000	0.000	0.000
581	A	804	HOH	0	-0.041	-0.058	24.099	-0.002	-0.002	0.000	0.000	0.000	0.000
582	A	805	HOH	0	0.003	-0.008	33.885	0.001	0.001	0.000	0.000	0.000	0.000
583	A	806	HOH	0	0.008	0.000	16.828	0.003	0.003	0.000	0.000	0.000	0.000
584	A	807	HOH	0	-0.017	-0.008	21.878	0.002	0.002	0.000	0.000	0.000	0.000
585	A	808	HOH	0	-0.008	-0.036	42.909	0.000	0.000	0.000	0.000	0.000	0.000
586	A	809	HOH	0	0.011	0.001	56.558	0.000	0.000	0.000	0.000	0.000	0.000
587	A	810	HOH	0	-0.041	-0.035	46.789	0.000	0.000	0.000	0.000	0.000	0.000
588	A	811	HOH	0	-0.020	-0.019	41.400	0.000	0.000	0.000	0.000	0.000	0.000
589	A	812	HOH	0	-0.006	-0.025	30.796	-0.001	-0.001	0.000	0.000	0.000	0.000
590	A	813	HOH	0	-0.014	-0.026	16.980	-0.012	-0.012	0.000	0.000	0.000	0.000
591	A	814	HOH	0	-0.014	-0.019	55.730	0.000	0.000	0.000	0.000	0.000	0.000
592	A	815	HOH	0	-0.018	-0.015	55.510	0.000	0.000	0.000	0.000	0.000	0.000
593	A	816	HOH	0	-0.021	-0.018	28.520	0.002	0.002	0.000	0.000	0.000	0.000
594	A	817	HOH	0	0.000	-0.007	20.721	-0.002	-0.002	0.000	0.000	0.000	0.000
595	A	818	HOH	0	-0.034	-0.041	50.592	0.000	0.000	0.000	0.000	0.000	0.000
596	A	819	HOH	0	-0.018	-0.018	25.651	0.000	0.000	0.000	0.000	0.000	0.000
597	A	820	HOH	0	-0.032	-0.031	23.714	0.002	0.002	0.000	0.000	0.000	0.000
598	A	821	HOH	0	-0.011	-0.008	55.618	0.000	0.000	0.000	0.000	0.000	0.000
599	A	822	HOH	0	0.016	-0.010	34.673	0.001	0.001	0.000	0.000	0.000	0.000
600	A	823	HOH	0	0.010	-0.010	37.646	0.000	0.000	0.000	0.000	0.000	0.000
601	A	824	HOH	0	-0.017	-0.028	41.781	0.000	0.000	0.000	0.000	0.000	0.000
602	A	825	HOH	0	-0.012	-0.017	56.895	0.000	0.000	0.000	0.000	0.000	0.000
603	A	826	HOH	0	-0.032	-0.040	36.279	-0.001	-0.001	0.000	0.000	0.000	0.000
604	A	827	HOH	0	-0.025	-0.037	40.503	0.000	0.000	0.000	0.000	0.000	0.000
605	A	828	HOH	0	-0.033	-0.029	47.885	0.000	0.000	0.000	0.000	0.000	0.000
606	A	829	HOH	0	-0.024	-0.018	53.569	0.000	0.000	0.000	0.000	0.000	0.000
607	A	830	HOH	0	-0.032	-0.023	37.758	0.001	0.001	0.000	0.000	0.000	0.000
608	A	831	HOH	0	0.009	0.005	49.868	0.000	0.000	0.000	0.000	0.000	0.000
609	A	832	HOH	0	-0.009	0.001	26.987	0.002	0.002	0.000	0.000	0.000	0.000
610	A	833	HOH	0	0.009	0.003	54.752	0.000	0.000	0.000	0.000	0.000	0.000
611	A	834	HOH	0	0.005	-0.017	26.516	-0.001	-0.001	0.000	0.000	0.000	0.000
612	A	835	HOH	0	-0.030	-0.028	53.504	0.000	0.000	0.000	0.000	0.000	0.000
613	A	837	HOH	0	0.008	-0.007	43.501	0.000	0.000	0.000	0.000	0.000	0.000
614	A	838	HOH	0	-0.009	-0.018	20.480	-0.005	-0.005	0.000	0.000	0.000	0.000
615	A	839	HOH	0	-0.018	-0.031	27.352	0.001	0.001	0.000	0.000	0.000	0.000
616	A	840	HOH	0	-0.002	-0.005	39.106	0.000	0.000	0.000	0.000	0.000	0.000
617	A	841	HOH	0	-0.033	-0.020	27.861	0.001	0.001	0.000	0.000	0.000	0.000
618	A	842	HOH	0	-0.048	-0.039	63.626	0.000	0.000	0.000	0.000	0.000	0.000
619	A	844	HOH	0	-0.025	-0.035	14.020	-0.015	-0.015	0.000	0.000	0.000	0.000
620	A	845	HOH	0	-0.025	-0.022	38.413	-0.001	-0.001	0.000	0.000	0.000	0.000
621	A	846	HOH	0	0.002	-0.008	44.992	0.000	0.000	0.000	0.000	0.000	0.000
622	A	847	HOH	0	-0.041	-0.025	15.761	0.010	0.010	0.000	0.000	0.000	0.000
623	A	848	HOH	0	-0.005	-0.014	56.904	0.000	0.000	0.000	0.000	0.000	0.000
624	A	849	HOH	0	-0.030	-0.018	43.277	0.000	0.000	0.000	0.000	0.000	0.000
625	A	850	HOH	0	-0.004	-0.002	23.423	0.002	0.002	0.000	0.000	0.000	0.000
626	A	851	HOH	0	-0.024	-0.015	46.955	0.000	0.000	0.000	0.000	0.000	0.000
627	A	852	HOH	0	0.011	0.004	64.158	0.000	0.000	0.000	0.000	0.000	0.000
628	A	853	HOH	0	0.026	0.016	40.156	0.000	0.000	0.000	0.000	0.000	0.000
629	A	854	HOH	0	-0.032	-0.035	38.686	-0.001	-0.001	0.000	0.000	0.000	0.000
630	A	855	HOH	0	0.027	0.011	66.074	0.000	0.000	0.000	0.000	0.000	0.000
631	A	856	HOH	0	-0.001	-0.010	31.732	-0.001	-0.001	0.000	0.000	0.000	0.000
632	A	857	HOH	0	-0.017	-0.021	27.576	0.000	0.000	0.000	0.000	0.000	0.000
633	A	858	HOH	0	-0.025	-0.022	65.541	0.000	0.000	0.000	0.000	0.000	0.000
634	A	859	HOH	0	-0.017	-0.008	35.097	-0.001	-0.001	0.000	0.000	0.000	0.000
635	A	860	HOH	0	-0.022	-0.014	42.840	0.000	0.000	0.000	0.000	0.000	0.000
636	A	861	HOH	0	-0.018	-0.019	19.571	0.004	0.004	0.000	0.000	0.000	0.000
637	A	862	HOH	0	-0.012	-0.019	43.444	0.000	0.000	0.000	0.000	0.000	0.000
638	A	863	HOH	0	-0.028	-0.038	26.581	0.001	0.001	0.000	0.000	0.000	0.000
639	A	864	HOH	0	-0.027	-0.029	39.476	-0.001	-0.001	0.000	0.000	0.000	0.000
640	A	865	HOH	0	-0.026	-0.025	60.937	0.000	0.000	0.000	0.000	0.000	0.000
641	A	866	HOH	0	0.035	0.019	35.296	0.001	0.001	0.000	0.000	0.000	0.000
642	A	867	HOH	0	-0.036	-0.045	39.368	-0.001	-0.001	0.000	0.000	0.000	0.000
643	A	868	HOH	0	-0.060	-0.047	27.936	-0.001	-0.001	0.000	0.000	0.000	0.000
644	A	869	HOH	0	-0.012	-0.020	46.545	0.000	0.000	0.000	0.000	0.000	0.000
645	A	870	HOH	0	0.009	0.000	64.819	0.000	0.000	0.000	0.000	0.000	0.000
646	A	871	HOH	0	0.001	-0.009	33.158	0.001	0.001	0.000	0.000	0.000	0.000
647	A	872	HOH	0	-0.022	-0.014	23.041	0.003	0.003	0.000	0.000	0.000	0.000
648	A	873	HOH	0	-0.043	-0.047	53.605	0.000	0.000	0.000	0.000	0.000	0.000
649	A	874	HOH	0	-0.017	-0.025	29.532	0.000	0.000	0.000	0.000	0.000	0.000
650	A	875	HOH	0	-0.019	-0.017	48.435	0.000	0.000	0.000	0.000	0.000	0.000
651	A	876	HOH	0	0.008	0.000	42.310	0.000	0.000	0.000	0.000	0.000	0.000
652	A	877	HOH	0	-0.018	-0.020	34.150	-0.001	-0.001	0.000	0.000	0.000	0.000
653	A	878	HOH	0	0.007	0.000	41.715	0.000	0.000	0.000	0.000	0.000	0.000
654	A	879	HOH	0	0.011	0.003	60.697	0.000	0.000	0.000	0.000	0.000	0.000
655	A	880	HOH	0	0.023	0.012	44.308	0.000	0.000	0.000	0.000	0.000	0.000
656	A	881	HOH	0	-0.004	0.003	36.661	0.000	0.000	0.000	0.000	0.000	0.000
657	A	882	HOH	0	-0.019	-0.012	29.952	0.000	0.000	0.000	0.000	0.000	0.000
658	A	884	HOH	0	0.053	0.034	42.159	-0.001	-0.001	0.000	0.000	0.000	0.000
659	A	885	HOH	0	0.013	-0.014	55.453	0.000	0.000	0.000	0.000	0.000	0.000
660	A	886	HOH	0	-0.046	-0.041	45.141	0.000	0.000	0.000	0.000	0.000	0.000
661	A	887	HOH	0	-0.056	-0.043	49.223	0.000	0.000	0.000	0.000	0.000	0.000
662	A	888	HOH	0	-0.009	-0.018	67.448	0.000	0.000	0.000	0.000	0.000	0.000
663	A	889	HOH	0	0.042	0.017	25.534	0.000	0.000	0.000	0.000	0.000	0.000
664	A	890	HOH	0	0.006	0.003	28.841	-0.002	-0.002	0.000	0.000	0.000	0.000
665	A	891	HOH	0	-0.019	-0.015	31.700	0.000	0.000	0.000	0.000	0.000	0.000
666	A	892	HOH	0	0.008	-0.008	63.610	0.000	0.000	0.000	0.000	0.000	0.000
667	A	893	HOH	0	-0.017	-0.012	62.822	0.000	0.000	0.000	0.000	0.000	0.000
668	A	894	HOH	0	0.009	-0.001	43.084	0.000	0.000	0.000	0.000	0.000	0.000
669	A	895	HOH	0	0.012	-0.001	37.569	0.000	0.000	0.000	0.000	0.000	0.000
670	A	896	HOH	0	-0.032	-0.041	23.923	-0.001	-0.001	0.000	0.000	0.000	0.000
671	A	897	HOH	0	-0.008	-0.015	23.579	0.003	0.003	0.000	0.000	0.000	0.000
672	A	898	HOH	0	0.010	-0.001	21.301	-0.004	-0.004	0.000	0.000	0.000	0.000
673	A	899	HOH	0	-0.037	-0.023	23.506	0.002	0.002	0.000	0.000	0.000	0.000
674	A	900	HOH	0	-0.048	-0.042	30.553	0.001	0.001	0.000	0.000	0.000	0.000
675	A	901	HOH	0	-0.017	-0.019	24.255	-0.002	-0.002	0.000	0.000	0.000	0.000
676	A	902	HOH	0	-0.010	-0.008	25.301	0.002	0.002	0.000	0.000	0.000	0.000
677	A	903	HOH	0	-0.001	-0.005	27.188	0.000	0.000	0.000	0.000	0.000	0.000
678	A	904	HOH	0	-0.039	-0.030	37.914	0.001	0.001	0.000	0.000	0.000	0.000
679	A	905	HOH	0	-0.007	-0.007	25.156	0.003	0.003	0.000	0.000	0.000	0.000
680	A	906	HOH	0	0.021	0.007	46.558	0.000	0.000	0.000	0.000	0.000	0.000
681	A	907	HOH	0	-0.032	-0.030	62.028	0.000	0.000	0.000	0.000	0.000	0.000
682	A	908	HOH	0	0.005	0.000	18.199	-0.009	-0.009	0.000	0.000	0.000	0.000
683	A	909	HOH	0	0.007	-0.008	42.682	0.000	0.000	0.000	0.000	0.000	0.000
684	A	910	HOH	0	0.014	0.003	62.916	0.000	0.000	0.000	0.000	0.000	0.000
685	A	911	HOH	0	0.000	-0.017	14.995	-0.015	-0.015	0.000	0.000	0.000	0.000
686	A	912	HOH	0	-0.006	-0.014	38.846	0.000	0.000	0.000	0.000	0.000	0.000
687	A	913	HOH	0	-0.028	-0.023	28.985	-0.001	-0.001	0.000	0.000	0.000	0.000
688	A	914	HOH	0	0.001	-0.008	39.485	0.000	0.000	0.000	0.000	0.000	0.000
689	A	915	HOH	0	0.001	-0.007	54.783	0.000	0.000	0.000	0.000	0.000	0.000
690	A	916	HOH	0	-0.011	-0.005	42.015	0.000	0.000	0.000	0.000	0.000	0.000
691	A	917	HOH	0	-0.018	-0.015	40.141	0.000	0.000	0.000	0.000	0.000	0.000
692	A	918	HOH	0	-0.022	-0.026	19.109	0.003	0.003	0.000	0.000	0.000	0.000
693	A	919	HOH	0	0.002	-0.008	50.124	0.000	0.000	0.000	0.000	0.000	0.000
694	A	920	HOH	0	-0.004	-0.013	56.375	0.000	0.000	0.000	0.000	0.000	0.000
695	A	921	HOH	0	-0.004	-0.008	60.778	0.000	0.000	0.000	0.000	0.000	0.000
696	A	922	HOH	0	-0.032	-0.034	22.837	0.003	0.003	0.000	0.000	0.000	0.000
697	A	923	HOH	0	0.017	0.011	48.005	0.000	0.000	0.000	0.000	0.000	0.000
698	A	924	HOH	0	0.007	0.002	40.984	0.000	0.000	0.000	0.000	0.000	0.000
699	A	925	HOH	0	0.011	-0.001	19.044	-0.002	-0.002	0.000	0.000	0.000	0.000
700	A	926	HOH	0	0.010	0.004	13.925	0.009	0.009	0.000	0.000	0.000	0.000
701	A	927	HOH	0	0.020	-0.006	57.173	0.000	0.000	0.000	0.000	0.000	0.000
702	A	928	HOH	0	-0.027	-0.026	36.614	0.001	0.001	0.000	0.000	0.000	0.000
703	A	929	HOH	0	-0.016	-0.006	37.856	0.000	0.000	0.000	0.000	0.000	0.000
704	A	930	HOH	0	-0.017	-0.030	27.058	0.001	0.001	0.000	0.000	0.000	0.000
705	A	931	HOH	0	-0.006	-0.034	41.276	0.000	0.000	0.000	0.000	0.000	0.000
706	A	932	HOH	0	-0.003	0.002	60.414	0.000	0.000	0.000	0.000	0.000	0.000
707	A	933	HOH	0	0.033	0.013	25.895	0.002	0.002	0.000	0.000	0.000	0.000
708	A	934	HOH	0	-0.039	-0.031	30.091	0.002	0.002	0.000	0.000	0.000	0.000
709	A	935	HOH	0	-0.026	-0.034	38.209	0.001	0.001	0.000	0.000	0.000	0.000
710	A	936	HOH	0	-0.019	-0.032	62.257	0.000	0.000	0.000	0.000	0.000	0.000
711	A	937	HOH	0	-0.006	-0.023	25.470	0.001	0.001	0.000	0.000	0.000	0.000
712	A	938	HOH	0	-0.012	-0.017	28.078	0.001	0.001	0.000	0.000	0.000	0.000
713	A	939	HOH	0	-0.016	-0.011	50.912	0.000	0.000	0.000	0.000	0.000	0.000
714	A	940	HOH	0	-0.037	-0.023	44.948	0.000	0.000	0.000	0.000	0.000	0.000
715	A	941	HOH	0	0.044	0.026	21.171	-0.004	-0.004	0.000	0.000	0.000	0.000
716	A	942	HOH	0	-0.011	-0.011	33.267	0.001	0.001	0.000	0.000	0.000	0.000
717	A	943	HOH	0	-0.030	-0.022	62.832	0.000	0.000	0.000	0.000	0.000	0.000
718	A	944	HOH	0	0.037	0.006	17.661	0.004	0.004	0.000	0.000	0.000	0.000
719	A	945	HOH	0	-0.044	-0.032	60.950	0.000	0.000	0.000	0.000	0.000	0.000
720	A	946	HOH	0	-0.011	-0.020	57.119	0.000	0.000	0.000	0.000	0.000	0.000
721	A	947	HOH	0	0.010	0.006	45.534	0.000	0.000	0.000	0.000	0.000	0.000
722	A	948	HOH	0	-0.007	-0.012	27.372	-0.002	-0.002	0.000	0.000	0.000	0.000
723	A	949	HOH	0	0.013	0.001	42.542	0.000	0.000	0.000	0.000	0.000	0.000
724	A	950	HOH	0	0.023	0.000	58.346	0.000	0.000	0.000	0.000	0.000	0.000
725	A	951	HOH	0	0.000	-0.001	47.612	0.000	0.000	0.000	0.000	0.000	0.000
726	A	952	HOH	0	0.035	0.019	47.878	0.000	0.000	0.000	0.000	0.000	0.000
727	A	953	HOH	0	0.016	0.012	52.976	0.000	0.000	0.000	0.000	0.000	0.000
728	A	954	HOH	0	-0.028	-0.030	36.471	-0.001	-0.001	0.000	0.000	0.000	0.000
729	A	955	HOH	0	-0.013	-0.007	26.972	0.000	0.000	0.000	0.000	0.000	0.000
730	A	956	HOH	0	0.026	0.000	40.718	-0.001	-0.001	0.000	0.000	0.000	0.000
731	A	957	HOH	0	-0.012	-0.017	15.942	0.004	0.004	0.000	0.000	0.000	0.000
732	A	958	HOH	0	-0.002	-0.009	19.008	-0.009	-0.009	0.000	0.000	0.000	0.000
733	A	959	HOH	0	-0.016	-0.010	50.030	0.000	0.000	0.000	0.000	0.000	0.000
734	A	961	HOH	0	-0.016	-0.021	65.061	0.000	0.000	0.000	0.000	0.000	0.000
735	A	963	HOH	0	0.002	-0.015	68.293	0.000	0.000	0.000	0.000	0.000	0.000
736	A	964	HOH	0	-0.011	-0.004	40.403	0.000	0.000	0.000	0.000	0.000	0.000
737	A	965	HOH	0	-0.014	-0.017	35.204	0.001	0.001	0.000	0.000	0.000	0.000
738	A	966	HOH	0	0.009	0.011	60.121	0.000	0.000	0.000	0.000	0.000	0.000
739	A	967	HOH	0	-0.015	-0.011	18.740	-0.002	-0.002	0.000	0.000	0.000	0.000
740	A	968	HOH	0	-0.028	-0.023	39.084	0.000	0.000	0.000	0.000	0.000	0.000
741	A	969	HOH	0	0.019	0.011	21.769	0.001	0.001	0.000	0.000	0.000	0.000
742	A	970	HOH	0	-0.004	-0.003	21.643	0.003	0.003	0.000	0.000	0.000	0.000
743	A	971	HOH	0	-0.028	-0.021	43.873	0.000	0.000	0.000	0.000	0.000	0.000
744	A	972	HOH	0	-0.050	-0.036	41.264	0.000	0.000	0.000	0.000	0.000	0.000
745	A	973	HOH	0	-0.024	-0.026	52.559	0.000	0.000	0.000	0.000	0.000	0.000
746	A	974	HOH	0	0.000	-0.004	47.247	0.000	0.000	0.000	0.000	0.000	0.000
747	A	975	HOH	0	-0.020	-0.023	23.792	0.001	0.001	0.000	0.000	0.000	0.000
748	A	976	HOH	0	-0.002	-0.002	59.482	0.000	0.000	0.000	0.000	0.000	0.000
749	A	977	HOH	0	0.019	0.017	40.261	0.000	0.000	0.000	0.000	0.000	0.000
750	A	978	HOH	0	-0.021	-0.017	41.483	0.000	0.000	0.000	0.000	0.000	0.000
751	A	979	HOH	0	0.003	0.012	62.935	0.000	0.000	0.000	0.000	0.000	0.000
752	A	980	HOH	0	-0.039	-0.039	54.970	0.000	0.000	0.000	0.000	0.000	0.000
753	A	981	HOH	0	0.021	0.006	44.186	0.000	0.000	0.000	0.000	0.000	0.000
754	A	982	HOH	0	0.004	-0.009	62.002	0.000	0.000	0.000	0.000	0.000	0.000
755	A	983	HOH	0	-0.029	-0.022	45.100	0.000	0.000	0.000	0.000	0.000	0.000
756	A	984	HOH	0	0.036	0.018	23.045	0.003	0.003	0.000	0.000	0.000	0.000
757	A	985	HOH	0	0.013	0.002	61.928	0.000	0.000	0.000	0.000	0.000	0.000
758	A	986	HOH	0	0.003	0.001	17.713	0.004	0.004	0.000	0.000	0.000	0.000
759	A	987	HOH	0	0.010	0.013	42.882	0.000	0.000	0.000	0.000	0.000	0.000
760	A	988	HOH	0	0.034	0.025	30.576	-0.001	-0.001	0.000	0.000	0.000	0.000
761	A	989	HOH	0	0.000	-0.013	39.746	-0.001	-0.001	0.000	0.000	0.000	0.000
762	A	990	HOH	0	0.010	0.006	40.991	-0.001	-0.001	0.000	0.000	0.000	0.000
763	A	991	HOH	0	-0.016	-0.020	29.099	0.001	0.001	0.000	0.000	0.000	0.000
764	A	992	HOH	0	-0.010	-0.021	37.014	0.000	0.000	0.000	0.000	0.000	0.000
765	A	993	HOH	0	-0.016	-0.017	52.185	0.000	0.000	0.000	0.000	0.000	0.000
766	A	994	HOH	0	-0.040	-0.023	39.810	0.001	0.001	0.000	0.000	0.000	0.000
767	A	995	HOH	0	-0.021	-0.022	50.567	0.000	0.000	0.000	0.000	0.000	0.000
768	A	996	HOH	0	-0.013	-0.018	31.842	0.000	0.000	0.000	0.000	0.000	0.000
769	A	997	HOH	0	0.045	0.028	59.422	0.000	0.000	0.000	0.000	0.000	0.000
770	A	998	HOH	0	-0.010	-0.015	41.333	0.001	0.001	0.000	0.000	0.000	0.000
771	A	999	HOH	0	0.010	0.007	19.012	0.003	0.003	0.000	0.000	0.000	0.000
772	A	1000	HOH	0	0.011	0.001	21.077	0.000	0.000	0.000	0.000	0.000	0.000
773	A	1001	HOH	0	0.003	0.000	46.048	0.000	0.000	0.000	0.000	0.000	0.000
774	A	1002	HOH	0	-0.015	-0.013	34.880	0.000	0.000	0.000	0.000	0.000	0.000

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