FMO DATABASE

FMODB ID: 59VYZ

Calculation Name: 6M0J-AE-Xray91

Preferred Name: Angiotensin-converting enzyme 2

Target Type: SINGLE PROTEIN

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose

ligand 3-letter code: NAG

PDB ID: 6M0J

Chain ID: AE

ChEMBL ID: CHEMBL3736

UniProt ID: Q9BYF1

Base Structure: X-ray

Registration Date: 2020-04-15

Reference: C. Watanabe, T. Honma et. al., SARS-Cov-2 spike protein and ACE2 molecule recognition by FMO-based interaction energy analysis, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	All crystal waters in PDB.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	864
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-21729840.280111
FMO2-HF: Nuclear repulsion	21401854.137617
FMO2-HF: Total energy	-327986.142493
FMO2-MP2: Total energy	-328932.809369

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:19:SER )

Summations of interaction energy for fragment #1(A:19:SER )

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.
-26.856	-35.46	27.386	-11.295	-7.487	-0.003

Interaction energy analysis for fragmet #1(A:19:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : 0.015

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	21	ILE	0	0.111	0.051	3.742	0.642	2.246	-0.006	-0.848	-0.751	0.004
4	A	22	GLU	-1	-0.815	-0.912	6.665	-0.834	-0.834	0.000	0.000	0.000	0.000
5	A	23	GLU	-1	-0.900	-0.965	2.359	-19.914	-15.766	2.525	-3.162	-3.511	-0.044
6	A	24	GLN	0	-0.017	0.006	3.412	-0.454	0.639	0.038	-0.405	-0.726	0.001
7	A	25	ALA	0	0.074	0.048	5.772	-0.114	-0.114	0.000	0.000	0.000	0.000
8	A	26	LYS	1	0.925	0.963	7.640	1.233	1.233	0.000	0.000	0.000	0.000
9	A	27	THR	0	-0.056	-0.032	6.387	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	28	PHE	0	-0.025	-0.001	9.065	0.038	0.038	0.000	0.000	0.000	0.000
11	A	29	LEU	0	0.031	0.003	11.411	0.001	0.001	0.000	0.000	0.000	0.000
12	A	30	ASP	-1	-0.822	-0.908	11.756	-0.521	-0.521	0.000	0.000	0.000	0.000
13	A	31	LYS	1	0.853	0.954	13.302	0.086	0.086	0.000	0.000	0.000	0.000
14	A	32	PHE	0	0.032	0.024	15.205	0.015	0.015	0.000	0.000	0.000	0.000
15	A	33	ASN	0	0.024	0.002	16.589	0.037	0.037	0.000	0.000	0.000	0.000
16	A	34	HIS	1	0.778	0.869	16.614	0.294	0.294	0.000	0.000	0.000	0.000
17	A	35	GLU	-1	-0.836	-0.923	19.533	-0.064	-0.064	0.000	0.000	0.000	0.000
18	A	36	ALA	0	-0.002	-0.007	21.052	0.012	0.012	0.000	0.000	0.000	0.000
19	A	37	GLU	-1	-0.824	-0.902	22.776	-0.163	-0.163	0.000	0.000	0.000	0.000
20	A	38	ASP	-1	-0.865	-0.921	24.650	-0.077	-0.077	0.000	0.000	0.000	0.000
21	A	39	LEU	0	0.022	0.003	24.498	0.010	0.010	0.000	0.000	0.000	0.000
22	A	40	PHE	0	-0.005	-0.002	26.822	0.007	0.007	0.000	0.000	0.000	0.000
23	A	41	TYR	0	-0.025	0.000	28.625	0.007	0.007	0.000	0.000	0.000	0.000
24	A	42	GLN	0	-0.020	-0.017	30.473	0.007	0.007	0.000	0.000	0.000	0.000
25	A	43	SER	0	0.006	0.004	31.601	0.007	0.007	0.000	0.000	0.000	0.000
26	A	44	SER	0	-0.007	-0.001	31.987	0.004	0.004	0.000	0.000	0.000	0.000
27	A	45	LEU	0	0.026	0.020	34.581	0.003	0.003	0.000	0.000	0.000	0.000
28	A	46	ALA	0	-0.031	-0.021	36.209	0.004	0.004	0.000	0.000	0.000	0.000
29	A	47	SER	0	-0.016	-0.022	37.158	0.005	0.005	0.000	0.000	0.000	0.000
30	A	48	TRP	0	0.029	0.023	38.593	0.002	0.002	0.000	0.000	0.000	0.000
31	A	49	ASN	0	-0.014	-0.020	40.474	0.001	0.001	0.000	0.000	0.000	0.000
32	A	50	TYR	0	0.004	0.005	42.147	0.002	0.002	0.000	0.000	0.000	0.000
33	A	51	ASN	0	-0.006	-0.016	41.648	0.003	0.003	0.000	0.000	0.000	0.000
34	A	52	THR	0	-0.001	0.024	44.356	0.001	0.001	0.000	0.000	0.000	0.000
35	A	53	ASN	0	-0.023	-0.024	46.687	0.003	0.003	0.000	0.000	0.000	0.000
36	A	54	ILE	0	0.008	0.029	47.559	0.001	0.001	0.000	0.000	0.000	0.000
37	A	55	THR	0	-0.022	-0.013	47.901	0.002	0.002	0.000	0.000	0.000	0.000
38	A	56	GLU	-1	-0.875	-0.957	47.620	-0.019	-0.019	0.000	0.000	0.000	0.000
39	A	57	GLU	-1	-0.949	-0.981	45.269	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	58	ASN	0	-0.022	-0.011	43.903	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	59	VAL	0	0.017	0.025	42.707	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	60	GLN	0	0.031	0.016	41.487	0.001	0.001	0.000	0.000	0.000	0.000
43	A	61	ASN	0	-0.112	-0.067	39.869	0.000	0.000	0.000	0.000	0.000	0.000
44	A	62	MET	0	-0.002	0.010	38.157	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	63	ASN	0	0.003	0.006	37.289	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	64	ASN	0	0.026	0.015	36.457	0.002	0.002	0.000	0.000	0.000	0.000
47	A	65	ALA	0	-0.027	-0.010	33.578	0.001	0.001	0.000	0.000	0.000	0.000
48	A	66	GLY	0	0.062	0.032	32.347	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	67	ASP	-1	-0.923	-0.958	32.226	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	68	LYS	1	0.871	0.926	29.733	0.025	0.025	0.000	0.000	0.000	0.000
51	A	69	TRP	0	0.038	0.035	24.715	0.000	0.000	0.000	0.000	0.000	0.000
52	A	70	SER	0	0.033	0.006	27.403	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	71	ALA	0	-0.077	-0.038	27.675	0.003	0.003	0.000	0.000	0.000	0.000
54	A	72	PHE	0	-0.028	-0.016	20.530	0.007	0.007	0.000	0.000	0.000	0.000
55	A	73	LEU	0	0.051	0.019	22.953	0.002	0.002	0.000	0.000	0.000	0.000
56	A	74	LYS	1	0.919	0.969	23.161	0.005	0.005	0.000	0.000	0.000	0.000
57	A	75	GLU	-1	-0.909	-0.949	20.363	0.079	0.079	0.000	0.000	0.000	0.000
58	A	76	GLN	0	-0.014	-0.018	17.731	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	77	SER	0	-0.010	-0.024	18.541	0.002	0.002	0.000	0.000	0.000	0.000
60	A	78	THR	0	-0.007	-0.014	19.595	0.001	0.001	0.000	0.000	0.000	0.000
61	A	79	LEU	0	-0.037	-0.024	15.055	0.016	0.016	0.000	0.000	0.000	0.000
62	A	80	ALA	0	-0.012	-0.007	15.011	0.023	0.023	0.000	0.000	0.000	0.000
63	A	81	GLN	0	0.013	0.010	15.343	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	82	MET	0	-0.119	-0.036	13.622	0.023	0.023	0.000	0.000	0.000	0.000
65	A	83	TYR	0	-0.053	-0.038	8.293	0.001	0.001	0.000	0.000	0.000	0.000
66	A	84	PRO	0	0.028	0.031	11.623	-0.032	-0.032	0.000	0.000	0.000	0.000
67	A	85	LEU	0	0.060	0.000	13.442	-0.076	-0.076	0.000	0.000	0.000	0.000
68	A	86	GLN	0	-0.073	-0.032	15.252	-0.028	-0.028	0.000	0.000	0.000	0.000
69	A	87	GLU	-1	-0.944	-0.975	10.699	-0.199	-0.199	0.000	0.000	0.000	0.000
70	A	88	ILE	0	-0.063	-0.021	10.503	-0.201	-0.201	0.000	0.000	0.000	0.000
71	A	89	GLN	0	-0.013	-0.009	10.832	0.211	0.211	0.000	0.000	0.000	0.000
72	A	90	ASN	0	-0.034	-0.021	12.508	0.167	0.167	0.000	0.000	0.000	0.000
73	A	91	LEU	0	0.111	0.046	14.157	0.014	0.014	0.000	0.000	0.000	0.000
74	A	92	THR	0	0.068	0.040	16.827	0.009	0.009	0.000	0.000	0.000	0.000
75	A	93	VAL	0	-0.020	0.005	11.137	0.018	0.018	0.000	0.000	0.000	0.000
76	A	94	LYS	1	0.975	0.992	14.555	0.325	0.325	0.000	0.000	0.000	0.000
77	A	95	LEU	0	-0.017	-0.005	16.209	0.045	0.045	0.000	0.000	0.000	0.000
78	A	96	GLN	0	-0.058	-0.046	16.108	0.046	0.046	0.000	0.000	0.000	0.000
79	A	97	LEU	0	0.050	0.011	12.399	0.028	0.028	0.000	0.000	0.000	0.000
80	A	98	GLN	0	-0.043	-0.009	16.512	0.049	0.049	0.000	0.000	0.000	0.000
81	A	99	ALA	0	-0.007	-0.001	19.662	0.025	0.025	0.000	0.000	0.000	0.000
82	A	100	LEU	0	-0.020	-0.001	18.010	0.020	0.020	0.000	0.000	0.000	0.000
83	A	101	GLN	0	-0.021	-0.009	17.080	0.029	0.029	0.000	0.000	0.000	0.000
84	A	102	GLN	0	-0.016	0.001	20.488	0.019	0.019	0.000	0.000	0.000	0.000
85	A	103	ASN	0	0.014	-0.007	23.873	0.012	0.012	0.000	0.000	0.000	0.000
86	A	104	GLY	0	0.038	0.030	25.504	0.005	0.005	0.000	0.000	0.000	0.000
87	A	105	SER	0	0.035	-0.023	28.728	0.003	0.003	0.000	0.000	0.000	0.000
88	A	106	SER	0	-0.073	-0.023	27.098	0.006	0.006	0.000	0.000	0.000	0.000
89	A	107	VAL	0	0.043	0.034	27.765	0.008	0.008	0.000	0.000	0.000	0.000
90	A	108	LEU	0	-0.077	-0.031	29.259	0.005	0.005	0.000	0.000	0.000	0.000
91	A	109	SER	0	0.025	0.029	32.040	0.003	0.003	0.000	0.000	0.000	0.000
92	A	110	GLU	-1	-0.828	-0.935	32.480	0.034	0.034	0.000	0.000	0.000	0.000
93	A	111	ASP	-1	-0.921	-0.932	34.819	0.011	0.011	0.000	0.000	0.000	0.000
94	A	112	LYS	1	0.879	0.929	36.720	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	113	SER	0	0.049	0.036	33.770	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	114	LYS	1	0.926	0.963	36.220	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	115	ARG	1	0.890	0.924	38.779	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	116	LEU	0	0.041	0.029	36.513	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	117	ASN	0	0.027	0.000	35.308	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	118	THR	0	-0.011	0.004	39.618	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	119	ILE	0	-0.005	0.004	43.095	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	120	LEU	0	-0.028	-0.011	38.400	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	121	ASN	0	0.043	0.074	40.948	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	122	THR	0	-0.008	-0.003	44.208	0.000	0.000	0.000	0.000	0.000	0.000
105	A	123	MET	0	-0.030	-0.010	44.499	0.000	0.000	0.000	0.000	0.000	0.000
106	A	124	SER	0	0.017	0.030	44.636	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	125	THR	0	0.006	-0.004	46.778	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	126	ILE	0	0.040	0.035	49.452	0.000	0.000	0.000	0.000	0.000	0.000
109	A	127	TYR	0	-0.026	-0.002	49.431	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	128	SER	0	-0.010	-0.017	49.461	0.000	0.000	0.000	0.000	0.000	0.000
111	A	129	THR	0	-0.076	-0.045	51.525	0.000	0.000	0.000	0.000	0.000	0.000
112	A	130	GLY	0	0.033	0.035	54.448	0.001	0.001	0.000	0.000	0.000	0.000
113	A	131	LYS	1	0.994	1.044	56.454	0.013	0.013	0.000	0.000	0.000	0.000
114	A	132	VAL	0	0.030	0.029	60.043	0.001	0.001	0.000	0.000	0.000	0.000
115	A	141	CYS	0	-0.071	-0.034	63.319	0.000	0.000	0.000	0.000	0.000	0.000
116	A	134	ASN	0	0.121	0.063	66.778	0.000	0.000	0.000	0.000	0.000	0.000
117	A	135	PRO	0	-0.026	-0.024	69.848	0.001	0.001	0.000	0.000	0.000	0.000
118	A	136	ASP	-1	-0.933	-0.957	72.176	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	137	ASN	0	-0.077	-0.049	72.846	0.001	0.001	0.000	0.000	0.000	0.000
120	A	138	PRO	0	0.023	0.014	70.439	0.000	0.000	0.000	0.000	0.000	0.000
121	A	139	GLN	0	-0.106	-0.055	68.602	0.000	0.000	0.000	0.000	0.000	0.000
122	A	140	GLU	-1	-0.982	-0.972	67.922	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	142	LEU	0	0.058	0.027	62.759	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	143	LEU	0	0.027	-0.002	56.372	0.001	0.001	0.000	0.000	0.000	0.000
125	A	144	LEU	0	0.024	0.017	53.392	0.000	0.000	0.000	0.000	0.000	0.000
126	A	145	GLU	-1	-0.889	-0.914	53.815	-0.030	-0.030	0.000	0.000	0.000	0.000
127	A	146	PRO	0	-0.002	-0.018	56.477	0.001	0.001	0.000	0.000	0.000	0.000
128	A	147	GLY	0	0.013	0.003	58.928	0.000	0.000	0.000	0.000	0.000	0.000
129	A	148	LEU	0	0.048	0.011	59.281	0.000	0.000	0.000	0.000	0.000	0.000
130	A	149	ASN	0	0.004	0.003	54.897	0.000	0.000	0.000	0.000	0.000	0.000
131	A	150	GLU	-1	-0.824	-0.860	59.253	-0.023	-0.023	0.000	0.000	0.000	0.000
132	A	151	ILE	0	0.058	0.040	62.231	0.000	0.000	0.000	0.000	0.000	0.000
133	A	152	MET	0	-0.097	-0.050	60.305	0.000	0.000	0.000	0.000	0.000	0.000
134	A	153	ALA	0	-0.026	-0.014	59.852	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	154	ASN	0	-0.048	-0.013	61.879	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	155	SER	0	-0.028	-0.026	65.424	0.000	0.000	0.000	0.000	0.000	0.000
137	A	156	LEU	0	0.020	0.002	67.667	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	157	ASP	-1	-0.826	-0.855	70.368	-0.016	-0.016	0.000	0.000	0.000	0.000
139	A	158	TYR	0	0.049	0.012	70.307	0.000	0.000	0.000	0.000	0.000	0.000
140	A	159	ASN	0	0.022	-0.009	69.922	0.000	0.000	0.000	0.000	0.000	0.000
141	A	160	GLU	-1	-0.848	-0.888	68.274	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	161	ARG	1	0.810	0.892	62.794	0.023	0.023	0.000	0.000	0.000	0.000
143	A	162	LEU	0	-0.035	-0.016	65.427	0.000	0.000	0.000	0.000	0.000	0.000
144	A	163	TRP	0	0.029	0.016	66.179	0.000	0.000	0.000	0.000	0.000	0.000
145	A	164	ALA	0	0.056	0.077	63.051	0.000	0.000	0.000	0.000	0.000	0.000
146	A	165	TRP	0	0.023	-0.002	59.762	0.000	0.000	0.000	0.000	0.000	0.000
147	A	166	GLU	-1	-0.744	-0.832	61.339	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	167	SER	0	-0.045	-0.070	62.662	0.000	0.000	0.000	0.000	0.000	0.000
149	A	168	TRP	0	-0.010	-0.011	53.814	0.001	0.001	0.000	0.000	0.000	0.000
150	A	169	ARG	1	0.800	0.868	56.621	0.023	0.023	0.000	0.000	0.000	0.000
151	A	170	SER	0	-0.052	-0.032	58.815	0.001	0.001	0.000	0.000	0.000	0.000
152	A	171	GLU	-1	-0.924	-0.964	60.584	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	172	VAL	0	0.014	0.024	54.408	0.001	0.001	0.000	0.000	0.000	0.000
154	A	173	GLY	0	0.027	0.006	54.824	0.000	0.000	0.000	0.000	0.000	0.000
155	A	174	LYS	1	0.854	0.946	55.121	0.011	0.011	0.000	0.000	0.000	0.000
156	A	175	GLN	0	-0.037	-0.020	54.954	0.001	0.001	0.000	0.000	0.000	0.000
157	A	176	LEU	0	-0.025	-0.007	49.842	0.001	0.001	0.000	0.000	0.000	0.000
158	A	177	ARG	1	0.790	0.913	50.928	0.012	0.012	0.000	0.000	0.000	0.000
159	A	178	PRO	0	-0.004	-0.005	51.446	0.000	0.000	0.000	0.000	0.000	0.000
160	A	179	LEU	0	0.030	0.006	47.984	0.001	0.001	0.000	0.000	0.000	0.000
161	A	180	TYR	0	0.061	0.036	45.329	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	181	GLU	-1	-0.849	-0.926	46.567	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	182	GLU	-1	-0.918	-0.965	44.702	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	183	TYR	0	-0.045	-0.050	40.649	0.001	0.001	0.000	0.000	0.000	0.000
165	A	184	VAL	0	-0.004	0.009	41.686	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	185	VAL	0	-0.047	-0.007	41.592	0.000	0.000	0.000	0.000	0.000	0.000
167	A	186	LEU	0	0.029	0.023	39.234	0.001	0.001	0.000	0.000	0.000	0.000
168	A	187	LYS	1	0.847	0.935	36.108	0.030	0.030	0.000	0.000	0.000	0.000
169	A	188	ASN	0	0.028	0.005	36.602	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	189	GLU	-1	-0.929	-0.949	36.638	0.004	0.004	0.000	0.000	0.000	0.000
171	A	190	MET	0	-0.067	-0.008	31.124	0.001	0.001	0.000	0.000	0.000	0.000
172	A	191	ALA	0	0.049	0.008	32.213	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	192	ARG	1	0.919	0.967	32.137	0.014	0.014	0.000	0.000	0.000	0.000
174	A	193	ALA	0	-0.048	-0.003	30.840	0.001	0.001	0.000	0.000	0.000	0.000
175	A	194	ASN	0	-0.080	-0.027	27.314	0.002	0.002	0.000	0.000	0.000	0.000
176	A	195	HIS	0	-0.029	-0.015	25.517	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	196	TYR	0	0.003	0.035	27.396	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	197	GLU	-1	-0.955	-0.982	32.325	-0.034	-0.034	0.000	0.000	0.000	0.000
179	A	198	ASP	-1	-0.807	-0.915	35.809	-0.029	-0.029	0.000	0.000	0.000	0.000
180	A	199	TYR	0	0.035	-0.012	35.000	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	200	GLY	0	0.017	0.012	36.650	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	201	ASP	-1	-0.792	-0.879	34.029	-0.059	-0.059	0.000	0.000	0.000	0.000
183	A	202	TYR	0	-0.023	-0.019	29.834	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	203	TRP	0	-0.011	-0.004	32.580	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	204	ARG	1	0.858	0.948	34.314	0.045	0.045	0.000	0.000	0.000	0.000
186	A	205	GLY	0	0.038	0.008	30.780	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	206	ASP	-1	-0.880	-0.923	29.990	-0.109	-0.109	0.000	0.000	0.000	0.000
188	A	207	TYR	0	-0.047	-0.034	30.930	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	208	GLU	-1	-0.828	-0.879	28.017	-0.103	-0.103	0.000	0.000	0.000	0.000
190	A	209	VAL	0	-0.041	-0.007	26.584	-0.013	-0.013	0.000	0.000	0.000	0.000
191	A	210	ASN	0	-0.053	-0.045	24.394	0.013	0.013	0.000	0.000	0.000	0.000
192	A	211	GLY	0	-0.024	-0.004	22.857	-0.018	-0.018	0.000	0.000	0.000	0.000
193	A	212	VAL	0	-0.030	-0.023	22.922	-0.031	-0.031	0.000	0.000	0.000	0.000
194	A	213	ASP	-1	-0.873	-0.944	25.396	-0.152	-0.152	0.000	0.000	0.000	0.000
195	A	214	GLY	0	-0.071	-0.031	28.075	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	215	TYR	0	-0.082	-0.070	28.565	0.005	0.005	0.000	0.000	0.000	0.000
197	A	216	ASP	-1	-0.829	-0.901	27.424	-0.157	-0.157	0.000	0.000	0.000	0.000
198	A	217	TYR	0	-0.055	-0.063	29.900	0.009	0.009	0.000	0.000	0.000	0.000
199	A	218	SER	0	0.042	0.028	30.996	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	219	ARG	1	0.857	0.880	29.205	0.073	0.073	0.000	0.000	0.000	0.000
201	A	220	GLY	0	-0.013	-0.011	34.158	0.004	0.004	0.000	0.000	0.000	0.000
202	A	221	GLN	0	0.012	0.011	36.056	0.004	0.004	0.000	0.000	0.000	0.000
203	A	222	LEU	0	0.019	0.016	36.786	0.002	0.002	0.000	0.000	0.000	0.000
204	A	223	ILE	0	-0.062	-0.036	38.617	0.003	0.003	0.000	0.000	0.000	0.000
205	A	224	GLU	-1	-0.911	-0.947	41.054	-0.052	-0.052	0.000	0.000	0.000	0.000
206	A	225	ASP	-1	-0.751	-0.830	39.486	-0.071	-0.071	0.000	0.000	0.000	0.000
207	A	226	VAL	0	-0.046	-0.029	41.691	0.001	0.001	0.000	0.000	0.000	0.000
208	A	227	GLU	-1	-0.859	-0.944	44.153	-0.039	-0.039	0.000	0.000	0.000	0.000
209	A	228	HIS	0	-0.020	-0.026	45.150	0.000	0.000	0.000	0.000	0.000	0.000
210	A	229	THR	0	-0.019	0.005	44.947	0.001	0.001	0.000	0.000	0.000	0.000
211	A	230	PHE	0	0.034	0.008	47.516	0.002	0.002	0.000	0.000	0.000	0.000
212	A	231	GLU	-1	-0.864	-0.922	49.756	-0.034	-0.034	0.000	0.000	0.000	0.000
213	A	232	GLU	-1	-0.931	-0.964	49.028	-0.051	-0.051	0.000	0.000	0.000	0.000
214	A	233	ILE	0	-0.011	-0.007	49.277	0.000	0.000	0.000	0.000	0.000	0.000
215	A	234	LYS	1	0.877	0.951	53.366	0.036	0.036	0.000	0.000	0.000	0.000
216	A	235	PRO	0	0.031	0.027	56.191	0.001	0.001	0.000	0.000	0.000	0.000
217	A	236	LEU	0	0.012	0.005	55.093	0.001	0.001	0.000	0.000	0.000	0.000
218	A	237	TYR	0	-0.027	-0.045	55.981	0.001	0.001	0.000	0.000	0.000	0.000
219	A	238	GLU	-1	-0.919	-0.965	58.064	-0.029	-0.029	0.000	0.000	0.000	0.000
220	A	239	HIS	0	-0.011	-0.011	61.154	0.002	0.002	0.000	0.000	0.000	0.000
221	A	240	LEU	0	0.007	0.011	58.361	0.001	0.001	0.000	0.000	0.000	0.000
222	A	241	HIS	0	-0.020	0.004	60.959	0.001	0.001	0.000	0.000	0.000	0.000
223	A	242	ALA	0	-0.002	0.004	62.689	0.001	0.001	0.000	0.000	0.000	0.000
224	A	243	TYR	0	-0.024	-0.035	65.203	0.001	0.001	0.000	0.000	0.000	0.000
225	A	244	VAL	0	0.005	-0.003	62.631	0.001	0.001	0.000	0.000	0.000	0.000
226	A	245	ARG	1	0.800	0.913	65.910	0.025	0.025	0.000	0.000	0.000	0.000
227	A	246	ALA	0	-0.010	-0.001	67.806	0.001	0.001	0.000	0.000	0.000	0.000
228	A	247	LYS	1	0.890	0.958	68.682	0.026	0.026	0.000	0.000	0.000	0.000
229	A	248	LEU	0	0.030	0.005	65.688	0.001	0.001	0.000	0.000	0.000	0.000
230	A	249	MET	0	-0.024	-0.002	70.133	0.001	0.001	0.000	0.000	0.000	0.000
231	A	250	ASN	0	-0.040	-0.027	72.987	0.001	0.001	0.000	0.000	0.000	0.000
232	A	251	ALA	0	-0.027	-0.001	72.350	0.001	0.001	0.000	0.000	0.000	0.000
233	A	252	TYR	0	-0.089	-0.087	70.166	0.000	0.000	0.000	0.000	0.000	0.000
234	A	253	PRO	0	0.017	0.013	74.329	0.000	0.000	0.000	0.000	0.000	0.000
235	A	254	SER	0	-0.059	-0.036	76.758	0.000	0.000	0.000	0.000	0.000	0.000
236	A	255	TYR	0	-0.018	0.001	72.029	0.000	0.000	0.000	0.000	0.000	0.000
237	A	256	ILE	0	0.010	0.033	69.419	0.000	0.000	0.000	0.000	0.000	0.000
238	A	257	SER	0	0.028	0.046	71.247	0.000	0.000	0.000	0.000	0.000	0.000
239	A	258	PRO	0	0.050	-0.008	71.123	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	259	ILE	0	-0.006	-0.009	70.165	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	260	GLY	0	0.025	0.025	68.380	0.000	0.000	0.000	0.000	0.000	0.000
242	A	261	CYS	0	-0.027	0.032	63.463	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	262	LEU	0	0.019	0.010	62.298	0.001	0.001	0.000	0.000	0.000	0.000
244	A	263	PRO	0	0.034	0.013	63.618	0.000	0.000	0.000	0.000	0.000	0.000
245	A	264	ALA	0	0.018	0.009	60.367	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	265	HIS	0	-0.005	0.015	61.380	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	266	LEU	0	-0.044	-0.012	63.636	0.000	0.000	0.000	0.000	0.000	0.000
248	A	267	LEU	0	0.017	0.004	59.324	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	268	GLY	0	0.019	0.011	60.351	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	269	ASP	-1	-0.689	-0.830	55.428	-0.033	-0.033	0.000	0.000	0.000	0.000
251	A	270	MET	0	0.033	0.055	56.224	0.001	0.001	0.000	0.000	0.000	0.000
252	A	271	TRP	0	-0.055	-0.036	53.389	0.001	0.001	0.000	0.000	0.000	0.000
253	A	272	GLY	0	0.022	0.004	56.326	0.000	0.000	0.000	0.000	0.000	0.000
254	A	273	ARG	1	0.791	0.923	46.384	0.043	0.043	0.000	0.000	0.000	0.000
255	A	274	PHE	0	0.016	0.002	49.290	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	275	TRP	0	0.025	0.021	55.016	0.002	0.002	0.000	0.000	0.000	0.000
257	A	276	THR	0	0.028	-0.031	56.201	0.001	0.001	0.000	0.000	0.000	0.000
258	A	277	ASN	0	-0.056	-0.051	58.637	0.000	0.000	0.000	0.000	0.000	0.000
259	A	278	LEU	0	-0.003	0.011	61.595	0.001	0.001	0.000	0.000	0.000	0.000
260	A	279	TYR	0	-0.008	0.000	62.377	0.001	0.001	0.000	0.000	0.000	0.000
261	A	280	SER	0	-0.006	-0.009	64.275	0.000	0.000	0.000	0.000	0.000	0.000
262	A	281	LEU	0	0.054	0.030	67.425	0.001	0.001	0.000	0.000	0.000	0.000
263	A	282	THR	0	-0.038	-0.038	65.141	0.000	0.000	0.000	0.000	0.000	0.000
264	A	283	VAL	0	-0.016	0.028	66.683	0.000	0.000	0.000	0.000	0.000	0.000
265	A	284	PRO	0	-0.032	-0.013	66.185	0.001	0.001	0.000	0.000	0.000	0.000
266	A	285	PHE	0	0.017	0.009	68.748	0.001	0.001	0.000	0.000	0.000	0.000
267	A	286	GLY	0	0.006	-0.001	70.803	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	287	GLN	0	-0.042	-0.026	72.034	0.001	0.001	0.000	0.000	0.000	0.000
269	A	288	LYS	1	0.818	0.919	69.934	0.030	0.030	0.000	0.000	0.000	0.000
270	A	289	PRO	0	-0.022	0.000	69.531	0.000	0.000	0.000	0.000	0.000	0.000
271	A	290	ASN	0	-0.023	-0.026	63.013	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	291	ILE	0	-0.003	0.000	61.449	0.001	0.001	0.000	0.000	0.000	0.000
273	A	292	ASP	-1	-0.766	-0.852	62.165	-0.037	-0.037	0.000	0.000	0.000	0.000
274	A	293	VAL	0	-0.035	-0.024	59.308	0.001	0.001	0.000	0.000	0.000	0.000
275	A	294	THR	0	-0.008	-0.058	61.597	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	295	ASP	-1	-0.888	-0.942	62.542	-0.031	-0.031	0.000	0.000	0.000	0.000
277	A	296	ALA	0	0.007	0.020	63.884	0.000	0.000	0.000	0.000	0.000	0.000
278	A	297	MET	0	-0.049	-0.020	57.057	0.000	0.000	0.000	0.000	0.000	0.000
279	A	298	VAL	0	-0.027	-0.009	62.164	0.000	0.000	0.000	0.000	0.000	0.000
280	A	299	ASP	-1	-0.933	-0.962	64.512	-0.032	-0.032	0.000	0.000	0.000	0.000
281	A	300	GLN	0	-0.153	-0.087	62.756	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	301	ALA	0	-0.058	-0.029	63.360	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	302	TRP	0	-0.019	-0.016	55.934	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	303	ASP	-1	-0.845	-0.928	56.633	-0.044	-0.044	0.000	0.000	0.000	0.000
285	A	304	ALA	0	0.036	0.008	52.577	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	305	GLN	0	0.016	0.004	50.256	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	306	ARG	1	0.849	0.916	52.144	0.045	0.045	0.000	0.000	0.000	0.000
288	A	307	ILE	0	0.027	0.021	51.454	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	308	PHE	0	0.053	0.005	46.316	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	309	LYS	1	0.821	0.929	47.867	0.062	0.062	0.000	0.000	0.000	0.000
291	A	310	GLU	-1	-0.847	-0.903	50.119	-0.056	-0.056	0.000	0.000	0.000	0.000
292	A	311	ALA	0	0.050	0.037	47.394	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	312	GLU	-1	-0.773	-0.902	44.774	-0.079	-0.079	0.000	0.000	0.000	0.000
294	A	313	LYS	1	0.871	0.941	46.376	0.055	0.055	0.000	0.000	0.000	0.000
295	A	314	PHE	0	0.016	0.017	45.681	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	315	PHE	0	0.044	0.012	42.725	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	316	VAL	0	-0.008	-0.005	43.920	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	317	SER	0	-0.106	-0.056	45.173	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	318	VAL	0	-0.006	-0.003	43.017	0.000	0.000	0.000	0.000	0.000	0.000
300	A	319	GLY	0	-0.030	-0.023	42.316	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	320	LEU	0	-0.074	-0.018	38.106	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	321	PRO	0	-0.043	-0.008	36.763	0.004	0.004	0.000	0.000	0.000	0.000
303	A	322	ASN	0	0.024	0.002	39.935	0.000	0.000	0.000	0.000	0.000	0.000
304	A	323	MET	0	-0.028	-0.002	40.278	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	324	THR	0	-0.041	-0.022	36.345	0.001	0.001	0.000	0.000	0.000	0.000
306	A	325	GLN	0	-0.043	-0.047	39.716	0.001	0.001	0.000	0.000	0.000	0.000
307	A	326	GLY	0	0.035	0.016	39.338	0.004	0.004	0.000	0.000	0.000	0.000
308	A	327	PHE	0	0.047	0.034	40.279	0.004	0.004	0.000	0.000	0.000	0.000
309	A	328	TRP	0	-0.051	-0.029	41.448	0.006	0.006	0.000	0.000	0.000	0.000
310	A	329	GLU	-1	-0.934	-0.950	42.801	-0.067	-0.067	0.000	0.000	0.000	0.000
311	A	330	ASN	0	-0.028	-0.026	39.516	0.006	0.006	0.000	0.000	0.000	0.000
312	A	331	SER	0	-0.049	-0.023	42.999	0.001	0.001	0.000	0.000	0.000	0.000
313	A	332	MET	0	-0.037	0.004	44.144	0.003	0.003	0.000	0.000	0.000	0.000
314	A	333	LEU	0	0.017	0.016	46.093	0.000	0.000	0.000	0.000	0.000	0.000
315	A	334	THR	0	0.032	0.015	49.316	0.001	0.001	0.000	0.000	0.000	0.000
316	A	335	ASP	-1	-0.905	-0.965	51.748	-0.036	-0.036	0.000	0.000	0.000	0.000
317	A	336	PRO	0	-0.008	0.036	51.033	0.001	0.001	0.000	0.000	0.000	0.000
318	A	337	GLY	0	-0.040	-0.043	53.336	0.001	0.001	0.000	0.000	0.000	0.000
319	A	338	ASN	0	0.028	-0.009	56.384	0.000	0.000	0.000	0.000	0.000	0.000
320	A	339	VAL	0	-0.071	-0.024	56.278	0.001	0.001	0.000	0.000	0.000	0.000
321	A	340	GLN	0	-0.023	-0.009	49.681	0.001	0.001	0.000	0.000	0.000	0.000
322	A	341	LYS	1	0.947	0.969	52.498	0.027	0.027	0.000	0.000	0.000	0.000
323	A	342	ALA	0	0.057	0.034	49.012	0.000	0.000	0.000	0.000	0.000	0.000
324	A	343	VAL	0	0.001	-0.007	46.129	0.002	0.002	0.000	0.000	0.000	0.000
325	A	361	CYS	0	-0.095	-0.042	47.381	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	345	HIS	0	-0.010	0.007	44.619	0.001	0.001	0.000	0.000	0.000	0.000
327	A	346	PRO	0	0.006	-0.006	46.160	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	347	THR	0	0.021	0.034	41.149	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	348	ALA	0	0.025	0.018	39.172	0.000	0.000	0.000	0.000	0.000	0.000
330	A	349	TRP	0	-0.099	-0.065	37.128	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	350	ASP	-1	-0.840	-0.930	31.261	-0.125	-0.125	0.000	0.000	0.000	0.000
332	A	351	LEU	0	-0.056	-0.034	32.483	0.000	0.000	0.000	0.000	0.000	0.000
333	A	352	GLY	0	0.064	0.038	29.194	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	353	LYS	1	0.855	0.910	26.975	0.121	0.121	0.000	0.000	0.000	0.000
335	A	354	GLY	0	-0.003	-0.005	29.472	0.005	0.005	0.000	0.000	0.000	0.000
336	A	355	ASP	-1	-0.772	-0.843	31.967	-0.080	-0.080	0.000	0.000	0.000	0.000
337	A	356	PHE	0	0.047	0.016	31.882	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	357	ARG	1	0.795	0.883	36.717	0.075	0.075	0.000	0.000	0.000	0.000
339	A	358	ILE	0	0.074	0.050	40.017	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	359	LEU	0	-0.032	-0.009	42.844	0.002	0.002	0.000	0.000	0.000	0.000
341	A	360	MET	0	0.030	0.006	44.979	0.000	0.000	0.000	0.000	0.000	0.000
342	A	362	THR	0	-0.020	-0.021	50.970	0.001	0.001	0.000	0.000	0.000	0.000
343	A	363	LYS	1	0.849	0.924	53.192	0.039	0.039	0.000	0.000	0.000	0.000
344	A	364	VAL	0	-0.002	-0.001	56.305	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	365	THR	0	0.025	0.004	57.455	0.001	0.001	0.000	0.000	0.000	0.000
346	A	366	MET	0	0.088	0.051	56.941	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	367	ASP	-1	-0.894	-0.940	55.291	-0.043	-0.043	0.000	0.000	0.000	0.000
348	A	368	ASP	-1	-0.806	-0.903	52.813	-0.046	-0.046	0.000	0.000	0.000	0.000
349	A	369	PHE	0	-0.038	-0.022	51.983	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	370	LEU	0	-0.027	-0.007	51.596	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	371	THR	0	0.030	0.011	48.190	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	372	ALA	0	-0.019	0.004	47.355	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	373	HIS	0	-0.053	-0.043	46.358	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	374	HIS	0	-0.046	0.004	43.001	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	375	GLU	-1	-0.762	-0.909	42.834	-0.070	-0.070	0.000	0.000	0.000	0.000
356	A	376	MET	0	-0.077	-0.034	41.581	-0.005	-0.005	0.000	0.000	0.000	0.000
357	A	377	GLY	0	0.019	0.005	40.993	-0.005	-0.005	0.000	0.000	0.000	0.000
358	A	378	HIS	-1	-0.757	-0.851	38.273	-0.090	-0.090	0.000	0.000	0.000	0.000
359	A	379	ILE	0	-0.016	-0.005	36.794	-0.007	-0.007	0.000	0.000	0.000	0.000
360	A	380	GLN	0	0.021	-0.001	36.390	-0.012	-0.012	0.000	0.000	0.000	0.000
361	A	381	TYR	0	-0.064	-0.053	32.182	-0.006	-0.006	0.000	0.000	0.000	0.000
362	A	382	ASP	-1	-0.786	-0.864	32.542	-0.115	-0.115	0.000	0.000	0.000	0.000
363	A	383	MET	0	-0.072	-0.025	31.617	-0.008	-0.008	0.000	0.000	0.000	0.000
364	A	384	ALA	0	-0.033	0.000	31.711	-0.011	-0.011	0.000	0.000	0.000	0.000
365	A	385	TYR	0	0.024	0.040	27.835	-0.014	-0.014	0.000	0.000	0.000	0.000
366	A	386	ALA	0	0.033	0.016	27.118	-0.012	-0.012	0.000	0.000	0.000	0.000
367	A	387	ALA	0	-0.083	-0.047	25.173	-0.009	-0.009	0.000	0.000	0.000	0.000
368	A	388	GLN	0	-0.032	-0.009	23.009	-0.049	-0.049	0.000	0.000	0.000	0.000
369	A	389	PRO	0	-0.019	-0.015	18.701	0.009	0.009	0.000	0.000	0.000	0.000
370	A	390	PHE	0	0.058	0.021	20.808	0.014	0.014	0.000	0.000	0.000	0.000
371	A	391	LEU	0	-0.001	-0.006	18.558	0.013	0.013	0.000	0.000	0.000	0.000
372	A	392	LEU	0	-0.066	-0.033	19.834	0.005	0.005	0.000	0.000	0.000	0.000
373	A	393	ARG	1	0.797	0.916	23.683	0.188	0.188	0.000	0.000	0.000	0.000
374	A	394	ASN	0	0.024	-0.007	26.685	0.018	0.018	0.000	0.000	0.000	0.000
375	A	395	GLY	0	0.034	0.029	29.395	-0.008	-0.008	0.000	0.000	0.000	0.000
376	A	396	ALA	0	-0.034	-0.009	29.721	-0.004	-0.004	0.000	0.000	0.000	0.000
377	A	397	ASN	0	0.029	0.003	30.102	0.000	0.000	0.000	0.000	0.000	0.000
378	A	398	GLU	-1	-0.799	-0.895	32.395	-0.071	-0.071	0.000	0.000	0.000	0.000
379	A	399	GLY	0	-0.022	0.011	34.885	0.005	0.005	0.000	0.000	0.000	0.000
380	A	400	PHE	0	-0.025	-0.035	34.458	0.002	0.002	0.000	0.000	0.000	0.000
381	A	401	HIS	1	0.763	0.852	33.670	0.102	0.102	0.000	0.000	0.000	0.000
382	A	402	GLU	-1	-0.817	-0.919	37.163	-0.067	-0.067	0.000	0.000	0.000	0.000
383	A	403	ALA	0	-0.053	-0.016	39.771	0.003	0.003	0.000	0.000	0.000	0.000
384	A	404	VAL	0	-0.042	-0.031	37.227	0.001	0.001	0.000	0.000	0.000	0.000
385	A	405	GLY	0	0.074	0.042	40.551	0.001	0.001	0.000	0.000	0.000	0.000
386	A	406	GLU	-1	-0.923	-0.975	42.746	-0.057	-0.057	0.000	0.000	0.000	0.000
387	A	407	ILE	0	-0.086	-0.050	42.386	0.003	0.003	0.000	0.000	0.000	0.000
388	A	408	MET	0	-0.029	0.007	41.764	0.001	0.001	0.000	0.000	0.000	0.000
389	A	409	SER	0	0.066	0.028	46.703	0.002	0.002	0.000	0.000	0.000	0.000
390	A	410	LEU	0	-0.091	-0.035	48.573	0.003	0.003	0.000	0.000	0.000	0.000
391	A	411	SER	0	0.009	0.002	49.351	0.001	0.001	0.000	0.000	0.000	0.000
392	A	412	ALA	0	0.034	0.027	50.717	0.002	0.002	0.000	0.000	0.000	0.000
393	A	413	ALA	0	0.009	0.001	52.443	0.002	0.002	0.000	0.000	0.000	0.000
394	A	414	THR	0	-0.045	-0.011	54.379	0.003	0.003	0.000	0.000	0.000	0.000
395	A	415	PRO	0	0.059	0.006	56.986	0.000	0.000	0.000	0.000	0.000	0.000
396	A	416	LYS	1	0.898	0.961	54.862	0.056	0.056	0.000	0.000	0.000	0.000
397	A	417	HIS	0	-0.004	0.003	52.117	0.001	0.001	0.000	0.000	0.000	0.000
398	A	418	LEU	0	0.029	0.012	56.611	0.000	0.000	0.000	0.000	0.000	0.000
399	A	419	LYS	1	0.816	0.925	58.987	0.041	0.041	0.000	0.000	0.000	0.000
400	A	420	SER	0	-0.076	-0.023	56.994	0.000	0.000	0.000	0.000	0.000	0.000
401	A	421	ILE	0	-0.048	-0.017	55.095	0.000	0.000	0.000	0.000	0.000	0.000
402	A	422	GLY	0	-0.042	-0.012	58.415	0.001	0.001	0.000	0.000	0.000	0.000
403	A	423	LEU	0	0.010	0.012	58.204	0.001	0.001	0.000	0.000	0.000	0.000
404	A	424	LEU	0	-0.014	0.003	62.107	0.002	0.002	0.000	0.000	0.000	0.000
405	A	425	SER	0	0.014	0.002	64.026	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	426	PRO	0	0.065	-0.005	66.103	0.000	0.000	0.000	0.000	0.000	0.000
407	A	427	ASP	-1	-0.966	-0.963	67.464	-0.033	-0.033	0.000	0.000	0.000	0.000
408	A	428	PHE	0	-0.028	-0.014	65.889	0.001	0.001	0.000	0.000	0.000	0.000
409	A	429	GLN	0	-0.017	-0.019	68.228	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	430	GLU	-1	-0.898	-0.957	63.283	-0.042	-0.042	0.000	0.000	0.000	0.000
411	A	431	ASP	-1	-0.792	-0.910	66.828	-0.032	-0.032	0.000	0.000	0.000	0.000
412	A	432	ASN	0	0.035	0.006	66.431	0.000	0.000	0.000	0.000	0.000	0.000
413	A	433	GLU	-1	-0.890	-0.942	66.832	-0.029	-0.029	0.000	0.000	0.000	0.000
414	A	434	THR	0	0.007	-0.006	65.971	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	435	GLU	-1	-0.884	-0.941	62.587	-0.042	-0.042	0.000	0.000	0.000	0.000
416	A	436	ILE	0	0.016	0.011	62.407	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	437	ASN	0	-0.001	-0.013	63.690	0.000	0.000	0.000	0.000	0.000	0.000
418	A	438	PHE	0	0.009	0.012	55.824	0.000	0.000	0.000	0.000	0.000	0.000
419	A	439	LEU	0	0.053	0.010	57.550	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	440	LEU	0	0.001	0.014	58.905	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	441	LYS	1	0.971	0.978	58.886	0.037	0.037	0.000	0.000	0.000	0.000
422	A	442	GLN	0	-0.014	-0.014	53.242	0.000	0.000	0.000	0.000	0.000	0.000
423	A	443	ALA	0	-0.012	-0.018	55.359	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	444	LEU	0	-0.037	-0.018	56.348	0.000	0.000	0.000	0.000	0.000	0.000
425	A	445	THR	0	0.038	0.044	52.436	0.001	0.001	0.000	0.000	0.000	0.000
426	A	446	ILE	0	0.008	0.008	50.137	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	447	VAL	0	0.029	0.012	51.618	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	448	GLY	0	0.010	0.007	53.669	0.001	0.001	0.000	0.000	0.000	0.000
429	A	449	THR	0	0.010	0.027	49.490	0.000	0.000	0.000	0.000	0.000	0.000
430	A	450	LEU	0	-0.032	0.001	47.995	0.000	0.000	0.000	0.000	0.000	0.000
431	A	451	PRO	0	0.031	0.008	49.970	0.000	0.000	0.000	0.000	0.000	0.000
432	A	452	PHE	0	-0.014	0.006	50.047	0.001	0.001	0.000	0.000	0.000	0.000
433	A	453	THR	0	-0.017	-0.026	45.748	0.001	0.001	0.000	0.000	0.000	0.000
434	A	454	TYR	0	-0.014	0.000	46.469	0.001	0.001	0.000	0.000	0.000	0.000
435	A	455	MET	0	-0.048	-0.001	47.736	0.001	0.001	0.000	0.000	0.000	0.000
436	A	456	LEU	0	0.012	0.002	46.369	0.002	0.002	0.000	0.000	0.000	0.000
437	A	457	GLU	-1	-0.708	-0.860	41.410	-0.046	-0.046	0.000	0.000	0.000	0.000
438	A	458	LYS	1	0.932	0.989	44.898	0.035	0.035	0.000	0.000	0.000	0.000
439	A	459	TRP	0	0.004	-0.003	46.714	0.001	0.001	0.000	0.000	0.000	0.000
440	A	460	ARG	1	0.797	0.890	42.472	0.040	0.040	0.000	0.000	0.000	0.000
441	A	461	TRP	0	-0.003	-0.006	39.984	0.002	0.002	0.000	0.000	0.000	0.000
442	A	462	MET	0	-0.023	-0.010	43.379	0.002	0.002	0.000	0.000	0.000	0.000
443	A	463	VAL	0	-0.003	0.006	45.503	0.002	0.002	0.000	0.000	0.000	0.000
444	A	464	PHE	0	-0.065	-0.031	40.637	0.003	0.003	0.000	0.000	0.000	0.000
445	A	465	LYS	1	0.907	0.972	40.867	0.038	0.038	0.000	0.000	0.000	0.000
446	A	466	GLY	0	-0.026	-0.011	42.972	0.002	0.002	0.000	0.000	0.000	0.000
447	A	467	GLU	-1	-0.947	-0.983	45.914	-0.025	-0.025	0.000	0.000	0.000	0.000
448	A	468	ILE	0	-0.046	-0.020	48.465	0.000	0.000	0.000	0.000	0.000	0.000
449	A	469	PRO	0	-0.017	-0.006	50.340	0.001	0.001	0.000	0.000	0.000	0.000
450	A	470	LYS	1	0.956	0.965	49.939	0.005	0.005	0.000	0.000	0.000	0.000
451	A	471	ASP	-1	-0.946	-0.970	52.747	-0.009	-0.009	0.000	0.000	0.000	0.000
452	A	472	GLN	0	0.000	-0.008	55.138	0.000	0.000	0.000	0.000	0.000	0.000
453	A	473	TRP	0	0.015	0.016	48.150	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	474	MET	0	-0.054	-0.030	53.960	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	475	LYS	1	0.951	0.982	56.652	0.012	0.012	0.000	0.000	0.000	0.000
456	A	476	LYS	1	0.976	0.982	52.951	0.021	0.021	0.000	0.000	0.000	0.000
457	A	477	TRP	0	0.001	0.001	50.256	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	478	TRP	0	0.018	-0.009	55.015	-0.002	-0.002	0.000	0.000	0.000	0.000
459	A	479	GLU	-1	-0.954	-0.972	57.695	-0.018	-0.018	0.000	0.000	0.000	0.000
460	A	480	MET	0	-0.035	-0.009	50.252	0.000	0.000	0.000	0.000	0.000	0.000
461	A	481	LYS	1	0.914	0.967	54.569	0.027	0.027	0.000	0.000	0.000	0.000
462	A	482	ARG	1	0.835	0.906	57.146	0.017	0.017	0.000	0.000	0.000	0.000
463	A	483	GLU	-1	-0.967	-0.985	56.474	-0.025	-0.025	0.000	0.000	0.000	0.000
464	A	484	ILE	0	-0.017	-0.009	52.132	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	485	VAL	0	-0.004	-0.015	54.413	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	486	GLY	0	0.102	0.096	56.978	0.000	0.000	0.000	0.000	0.000	0.000
467	A	487	VAL	0	-0.034	-0.016	58.859	0.001	0.001	0.000	0.000	0.000	0.000
468	A	488	VAL	0	-0.020	-0.018	60.827	0.000	0.000	0.000	0.000	0.000	0.000
469	A	489	GLU	-1	-0.735	-0.859	61.527	-0.019	-0.019	0.000	0.000	0.000	0.000
470	A	490	PRO	0	0.012	-0.015	63.203	0.001	0.001	0.000	0.000	0.000	0.000
471	A	491	VAL	0	0.003	-0.004	65.322	0.001	0.001	0.000	0.000	0.000	0.000
472	A	492	PRO	0	-0.019	0.014	64.589	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	493	HIS	1	0.759	0.841	59.787	0.017	0.017	0.000	0.000	0.000	0.000
474	A	494	ASP	-1	-0.705	-0.797	61.602	-0.010	-0.010	0.000	0.000	0.000	0.000
475	A	495	GLU	-1	-0.794	-0.899	56.519	-0.015	-0.015	0.000	0.000	0.000	0.000
476	A	496	THR	0	0.005	0.002	57.418	0.001	0.001	0.000	0.000	0.000	0.000
477	A	497	TYR	0	-0.043	-0.016	57.933	0.000	0.000	0.000	0.000	0.000	0.000
478	A	498	CYS	0	0.002	-0.009	51.443	0.000	0.000	0.000	0.000	0.000	0.000
479	A	499	ASP	-1	-0.730	-0.860	53.406	-0.019	-0.019	0.000	0.000	0.000	0.000
480	A	500	PRO	0	-0.017	-0.008	49.922	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	501	ALA	0	0.028	0.004	49.307	-0.002	-0.002	0.000	0.000	0.000	0.000
482	A	502	SER	0	0.009	0.011	50.332	0.000	0.000	0.000	0.000	0.000	0.000
483	A	503	LEU	0	0.000	0.023	48.587	0.000	0.000	0.000	0.000	0.000	0.000
484	A	504	PHE	0	0.043	0.019	43.713	0.000	0.000	0.000	0.000	0.000	0.000
485	A	505	HIS	0	0.066	0.013	43.185	0.003	0.003	0.000	0.000	0.000	0.000
486	A	506	VAL	0	-0.045	-0.013	43.831	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	507	SER	0	0.017	0.009	44.959	0.000	0.000	0.000	0.000	0.000	0.000
488	A	508	ASN	0	-0.044	-0.018	43.124	0.002	0.002	0.000	0.000	0.000	0.000
489	A	509	ASP	-1	-0.791	-0.863	38.124	-0.036	-0.036	0.000	0.000	0.000	0.000
490	A	510	TYR	0	0.043	0.034	37.827	-0.004	-0.004	0.000	0.000	0.000	0.000
491	A	511	SER	0	-0.005	0.011	37.231	0.003	0.003	0.000	0.000	0.000	0.000
492	A	512	PHE	0	0.003	-0.030	39.819	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	513	ILE	0	0.024	-0.001	39.308	0.000	0.000	0.000	0.000	0.000	0.000
494	A	514	ARG	1	0.968	1.003	36.345	0.065	0.065	0.000	0.000	0.000	0.000
495	A	515	TYR	0	-0.008	-0.006	40.184	-0.002	-0.002	0.000	0.000	0.000	0.000
496	A	516	TYR	0	-0.036	-0.012	43.553	0.001	0.001	0.000	0.000	0.000	0.000
497	A	517	THR	0	0.020	-0.015	38.822	0.000	0.000	0.000	0.000	0.000	0.000
498	A	518	ARG	1	0.956	1.002	40.871	0.060	0.060	0.000	0.000	0.000	0.000
499	A	519	THR	0	-0.050	-0.030	41.767	0.000	0.000	0.000	0.000	0.000	0.000
500	A	520	LEU	0	0.012	-0.005	43.643	0.000	0.000	0.000	0.000	0.000	0.000
501	A	521	TYR	0	0.035	0.022	37.158	-0.002	-0.002	0.000	0.000	0.000	0.000
502	A	522	GLN	0	0.065	0.042	41.905	-0.003	-0.003	0.000	0.000	0.000	0.000
503	A	523	PHE	0	0.010	-0.001	44.010	0.000	0.000	0.000	0.000	0.000	0.000
504	A	524	GLN	0	-0.004	0.004	41.390	0.001	0.001	0.000	0.000	0.000	0.000
505	A	525	PHE	0	0.014	0.000	37.558	-0.002	-0.002	0.000	0.000	0.000	0.000
506	A	526	GLN	0	0.078	0.044	42.913	-0.003	-0.003	0.000	0.000	0.000	0.000
507	A	527	GLU	-1	-0.769	-0.853	46.412	-0.065	-0.065	0.000	0.000	0.000	0.000
508	A	528	ALA	0	-0.017	-0.001	43.008	0.001	0.001	0.000	0.000	0.000	0.000
509	A	529	LEU	0	-0.006	-0.021	41.422	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	542	CYS	0	-0.076	-0.036	45.229	0.001	0.001	0.000	0.000	0.000	0.000
511	A	531	GLN	0	-0.010	0.003	46.868	0.002	0.002	0.000	0.000	0.000	0.000
512	A	532	ALA	0	-0.073	-0.032	44.607	0.001	0.001	0.000	0.000	0.000	0.000
513	A	533	ALA	0	0.007	0.011	46.687	0.000	0.000	0.000	0.000	0.000	0.000
514	A	534	LYS	1	0.855	0.922	49.288	0.074	0.074	0.000	0.000	0.000	0.000
515	A	535	HIS	0	-0.006	0.014	52.029	0.003	0.003	0.000	0.000	0.000	0.000
516	A	536	GLU	-1	-0.930	-0.966	53.979	-0.055	-0.055	0.000	0.000	0.000	0.000
517	A	537	GLY	0	-0.062	-0.022	57.202	0.001	0.001	0.000	0.000	0.000	0.000
518	A	538	PRO	0	0.031	0.006	57.046	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	539	LEU	0	0.048	0.033	50.188	0.000	0.000	0.000	0.000	0.000	0.000
520	A	540	HIS	0	0.075	0.107	53.773	-0.003	-0.003	0.000	0.000	0.000	0.000
521	A	541	LYS	1	0.828	0.915	55.366	0.044	0.044	0.000	0.000	0.000	0.000
522	A	543	ASP	-1	-0.782	-0.899	51.918	-0.061	-0.061	0.000	0.000	0.000	0.000
523	A	544	ILE	0	-0.002	-0.008	45.390	0.000	0.000	0.000	0.000	0.000	0.000
524	A	545	SER	0	0.019	-0.014	48.732	-0.003	-0.003	0.000	0.000	0.000	0.000
525	A	546	ASN	0	-0.067	-0.033	49.471	0.000	0.000	0.000	0.000	0.000	0.000
526	A	547	SER	0	0.014	0.035	47.375	-0.002	-0.002	0.000	0.000	0.000	0.000
527	A	548	THR	0	0.030	0.033	43.858	-0.003	-0.003	0.000	0.000	0.000	0.000
528	A	549	GLU	-1	-0.934	-0.971	42.877	-0.086	-0.086	0.000	0.000	0.000	0.000
529	A	550	ALA	0	0.002	0.005	42.661	-0.004	-0.004	0.000	0.000	0.000	0.000
530	A	551	GLY	0	0.046	0.022	41.751	-0.004	-0.004	0.000	0.000	0.000	0.000
531	A	552	GLN	0	-0.062	-0.034	35.629	-0.004	-0.004	0.000	0.000	0.000	0.000
532	A	553	LYS	1	0.894	0.952	37.514	0.104	0.104	0.000	0.000	0.000	0.000
533	A	554	LEU	0	0.081	0.036	37.410	-0.005	-0.005	0.000	0.000	0.000	0.000
534	A	555	PHE	0	0.035	0.020	32.599	-0.008	-0.008	0.000	0.000	0.000	0.000
535	A	556	ASN	0	-0.034	-0.020	33.160	-0.013	-0.013	0.000	0.000	0.000	0.000
536	A	557	MET	0	-0.021	0.020	32.069	-0.012	-0.012	0.000	0.000	0.000	0.000
537	A	558	LEU	0	0.043	0.016	31.881	-0.008	-0.008	0.000	0.000	0.000	0.000
538	A	559	ARG	1	0.972	0.979	25.383	0.215	0.215	0.000	0.000	0.000	0.000
539	A	560	LEU	0	-0.092	-0.028	27.155	-0.017	-0.017	0.000	0.000	0.000	0.000
540	A	561	GLY	0	0.054	0.047	26.555	-0.016	-0.016	0.000	0.000	0.000	0.000
541	A	562	LYS	1	0.924	0.982	24.841	0.154	0.154	0.000	0.000	0.000	0.000
542	A	563	SER	0	-0.086	-0.072	22.629	-0.013	-0.013	0.000	0.000	0.000	0.000
543	A	564	GLU	-1	-0.916	-0.960	23.140	-0.275	-0.275	0.000	0.000	0.000	0.000
544	A	565	PRO	0	0.019	0.010	25.085	0.015	0.015	0.000	0.000	0.000	0.000
545	A	566	TRP	0	0.005	-0.001	27.758	0.003	0.003	0.000	0.000	0.000	0.000
546	A	567	THR	0	-0.016	-0.004	31.111	0.001	0.001	0.000	0.000	0.000	0.000
547	A	568	LEU	0	0.012	0.006	27.655	0.007	0.007	0.000	0.000	0.000	0.000
548	A	569	ALA	0	0.020	0.006	30.638	0.004	0.004	0.000	0.000	0.000	0.000
549	A	570	LEU	0	-0.011	-0.013	32.183	0.005	0.005	0.000	0.000	0.000	0.000
550	A	571	GLU	-1	-0.829	-0.893	34.102	-0.129	-0.129	0.000	0.000	0.000	0.000
551	A	572	ASN	0	-0.037	-0.009	31.303	0.004	0.004	0.000	0.000	0.000	0.000
552	A	573	VAL	0	-0.080	-0.034	35.336	0.003	0.003	0.000	0.000	0.000	0.000
553	A	574	VAL	0	-0.031	-0.037	38.486	0.005	0.005	0.000	0.000	0.000	0.000
554	A	575	GLY	0	-0.042	-0.002	38.949	0.005	0.005	0.000	0.000	0.000	0.000
555	A	576	ALA	0	-0.038	-0.020	39.481	0.001	0.001	0.000	0.000	0.000	0.000
556	A	577	LYS	1	0.928	0.971	33.659	0.122	0.122	0.000	0.000	0.000	0.000
557	A	578	ASN	0	-0.010	-0.008	36.147	-0.004	-0.004	0.000	0.000	0.000	0.000
558	A	579	MET	0	-0.002	0.000	38.652	0.001	0.001	0.000	0.000	0.000	0.000
559	A	580	ASN	0	-0.020	-0.008	41.034	0.005	0.005	0.000	0.000	0.000	0.000
560	A	581	VAL	0	0.084	0.055	44.436	-0.001	-0.001	0.000	0.000	0.000	0.000
561	A	582	ARG	1	0.831	0.885	47.325	0.066	0.066	0.000	0.000	0.000	0.000
562	A	583	PRO	0	-0.009	-0.008	46.112	0.002	0.002	0.000	0.000	0.000	0.000
563	A	584	LEU	0	0.048	0.040	48.798	0.002	0.002	0.000	0.000	0.000	0.000
564	A	585	LEU	0	-0.026	-0.023	50.356	0.003	0.003	0.000	0.000	0.000	0.000
565	A	586	ASN	0	-0.065	-0.037	51.666	0.004	0.004	0.000	0.000	0.000	0.000
566	A	587	TYR	0	0.021	0.026	51.998	0.002	0.002	0.000	0.000	0.000	0.000
567	A	588	PHE	0	0.004	-0.018	52.632	0.002	0.002	0.000	0.000	0.000	0.000
568	A	589	GLU	-1	-0.929	-0.940	56.605	-0.041	-0.041	0.000	0.000	0.000	0.000
569	A	590	PRO	0	-0.028	-0.036	58.733	0.002	0.002	0.000	0.000	0.000	0.000
570	A	591	LEU	0	0.019	0.017	59.726	0.002	0.002	0.000	0.000	0.000	0.000
571	A	592	PHE	0	0.037	0.023	59.510	0.002	0.002	0.000	0.000	0.000	0.000
572	A	593	THR	0	-0.041	-0.028	61.556	0.002	0.002	0.000	0.000	0.000	0.000
573	A	594	TRP	0	0.063	0.040	64.581	0.001	0.001	0.000	0.000	0.000	0.000
574	A	595	LEU	0	-0.020	-0.013	61.714	0.001	0.001	0.000	0.000	0.000	0.000
575	A	596	LYS	1	0.906	0.964	62.411	0.036	0.036	0.000	0.000	0.000	0.000
576	A	597	ASP	-1	-0.932	-0.954	66.740	-0.026	-0.026	0.000	0.000	0.000	0.000
577	A	598	GLN	0	-0.040	-0.026	68.681	0.002	0.002	0.000	0.000	0.000	0.000
578	A	599	ASN	0	-0.058	-0.042	65.940	0.002	0.002	0.000	0.000	0.000	0.000
579	A	600	LYS	1	0.889	0.961	70.091	0.025	0.025	0.000	0.000	0.000	0.000
580	A	601	ASN	0	-0.084	-0.041	72.664	0.001	0.001	0.000	0.000	0.000	0.000
581	A	602	SER	0	0.003	-0.003	70.774	0.001	0.001	0.000	0.000	0.000	0.000
582	A	603	PHE	0	-0.015	0.005	68.050	0.000	0.000	0.000	0.000	0.000	0.000
583	A	604	VAL	0	-0.009	-0.011	64.937	0.000	0.000	0.000	0.000	0.000	0.000
584	A	605	GLY	0	0.084	0.058	64.036	0.000	0.000	0.000	0.000	0.000	0.000
585	A	606	TRP	0	-0.103	-0.055	58.980	0.001	0.001	0.000	0.000	0.000	0.000
586	A	607	SER	0	-0.032	0.000	65.143	0.000	0.000	0.000	0.000	0.000	0.000
587	A	608	THR	0	0.037	-0.008	62.042	0.000	0.000	0.000	0.000	0.000	0.000
588	A	609	ASP	-1	-0.891	-0.935	65.121	-0.016	-0.016	0.000	0.000	0.000	0.000
589	A	610	TRP	0	0.007	0.007	67.989	0.000	0.000	0.000	0.000	0.000	0.000
590	A	611	SER	0	0.000	0.003	67.628	-0.001	-0.001	0.000	0.000	0.000	0.000
591	A	612	PRO	0	0.010	0.002	67.729	0.000	0.000	0.000	0.000	0.000	0.000
592	A	613	TYR	0	-0.056	-0.010	65.498	0.001	0.001	0.000	0.000	0.000	0.000
593	A	614	ALA	0	-0.064	-0.014	71.349	0.001	0.001	0.000	0.000	0.000	0.000
594	A	615	ASP	-1	-0.960	-0.980	73.067	-0.014	-0.014	0.000	0.000	0.000	0.000
595	E	333	THR	0	0.012	0.006	55.037	0.001	0.001	0.000	0.000	0.000	0.000
596	E	334	ASN	0	0.012	-0.005	51.763	0.001	0.001	0.000	0.000	0.000	0.000
597	E	335	LEU	0	0.047	0.032	51.098	-0.001	-0.001	0.000	0.000	0.000	0.000
598	E	361	CYS	0	-0.108	-0.027	45.863	0.001	0.001	0.000	0.000	0.000	0.000
599	E	337	PRO	0	0.043	0.041	44.519	-0.001	-0.001	0.000	0.000	0.000	0.000
600	E	338	PHE	0	0.038	-0.012	41.742	-0.002	-0.002	0.000	0.000	0.000	0.000
601	E	339	GLY	0	0.026	0.008	43.402	-0.003	-0.003	0.000	0.000	0.000	0.000
602	E	340	GLU	-1	-0.912	-0.962	42.570	-0.049	-0.049	0.000	0.000	0.000	0.000
603	E	341	VAL	0	-0.043	-0.025	38.742	-0.001	-0.001	0.000	0.000	0.000	0.000
604	E	342	PHE	0	-0.004	-0.008	39.131	-0.004	-0.004	0.000	0.000	0.000	0.000
605	E	343	ASN	0	-0.017	-0.007	40.978	-0.004	-0.004	0.000	0.000	0.000	0.000
606	E	344	ALA	0	-0.010	0.018	38.875	0.004	0.004	0.000	0.000	0.000	0.000
607	E	345	THR	0	0.018	-0.004	40.268	-0.004	-0.004	0.000	0.000	0.000	0.000
608	E	346	ARG	1	0.906	0.962	34.516	0.054	0.054	0.000	0.000	0.000	0.000
609	E	347	PHE	0	0.020	0.024	33.173	0.001	0.001	0.000	0.000	0.000	0.000
610	E	348	ALA	0	-0.007	0.008	29.985	0.004	0.004	0.000	0.000	0.000	0.000
611	E	349	SER	0	0.029	-0.001	26.007	-0.005	-0.005	0.000	0.000	0.000	0.000
612	E	350	VAL	0	-0.033	-0.006	23.587	0.001	0.001	0.000	0.000	0.000	0.000
613	E	351	TYR	0	0.026	0.017	21.405	-0.005	-0.005	0.000	0.000	0.000	0.000
614	E	352	ALA	0	-0.039	0.043	23.280	0.000	0.000	0.000	0.000	0.000	0.000
615	E	353	TRP	0	-0.031	0.004	24.773	0.025	0.025	0.000	0.000	0.000	0.000
616	E	354	ASN	0	0.021	0.006	28.389	0.008	0.008	0.000	0.000	0.000	0.000
617	E	355	ARG	1	0.820	0.888	31.143	0.103	0.103	0.000	0.000	0.000	0.000
618	E	356	LYS	1	0.883	0.957	33.674	0.061	0.061	0.000	0.000	0.000	0.000
619	E	357	ARG	1	0.867	0.928	37.464	0.050	0.050	0.000	0.000	0.000	0.000
620	E	358	ILE	0	-0.050	-0.020	39.268	0.004	0.004	0.000	0.000	0.000	0.000
621	E	359	SER	0	0.037	-0.007	42.436	-0.002	-0.002	0.000	0.000	0.000	0.000
622	E	360	ASN	0	-0.037	-0.022	45.208	0.001	0.001	0.000	0.000	0.000	0.000
623	E	362	VAL	0	-0.004	0.002	49.798	-0.001	-0.001	0.000	0.000	0.000	0.000
624	E	363	ALA	0	0.031	-0.017	46.867	0.000	0.000	0.000	0.000	0.000	0.000
625	E	364	ASP	-1	-0.891	-0.947	48.839	-0.053	-0.053	0.000	0.000	0.000	0.000
626	E	365	TYR	0	0.044	0.002	43.176	-0.003	-0.003	0.000	0.000	0.000	0.000
627	E	366	SER	0	-0.011	-0.033	46.713	-0.003	-0.003	0.000	0.000	0.000	0.000
628	E	367	VAL	0	0.008	0.021	49.182	0.000	0.000	0.000	0.000	0.000	0.000
629	E	368	LEU	0	-0.050	-0.026	42.939	-0.001	-0.001	0.000	0.000	0.000	0.000
630	E	369	TYR	0	-0.023	-0.013	44.073	-0.001	-0.001	0.000	0.000	0.000	0.000
631	E	370	ASN	0	-0.029	-0.021	46.181	-0.003	-0.003	0.000	0.000	0.000	0.000
632	E	371	SER	0	-0.001	0.050	46.746	0.002	0.002	0.000	0.000	0.000	0.000
633	E	372	ALA	0	-0.029	-0.021	46.530	0.001	0.001	0.000	0.000	0.000	0.000
634	E	373	SER	0	0.005	-0.023	44.945	-0.001	-0.001	0.000	0.000	0.000	0.000
635	E	374	PHE	0	-0.065	-0.024	40.310	-0.002	-0.002	0.000	0.000	0.000	0.000
636	E	375	SER	0	0.039	0.014	36.981	0.002	0.002	0.000	0.000	0.000	0.000
637	E	376	THR	0	-0.096	-0.049	34.567	-0.007	-0.007	0.000	0.000	0.000	0.000
638	E	377	PHE	0	0.066	0.014	37.772	0.004	0.004	0.000	0.000	0.000	0.000
639	E	378	LYN	0	0.009	0.027	36.064	0.005	0.005	0.000	0.000	0.000	0.000
640	E	432	CYS	0	-0.085	-0.047	36.916	-0.003	-0.003	0.000	0.000	0.000	0.000
641	E	380	TYR	0	0.014	-0.001	32.878	-0.005	-0.005	0.000	0.000	0.000	0.000
642	E	381	GLY	0	0.054	0.045	37.078	-0.002	-0.002	0.000	0.000	0.000	0.000
643	E	382	VAL	0	-0.055	-0.037	39.822	0.002	0.002	0.000	0.000	0.000	0.000
644	E	383	SER	0	-0.039	-0.018	43.345	-0.001	-0.001	0.000	0.000	0.000	0.000
645	E	384	PRO	0	0.144	0.052	43.358	0.003	0.003	0.000	0.000	0.000	0.000
646	E	385	THR	0	0.005	-0.007	45.654	0.002	0.002	0.000	0.000	0.000	0.000
647	E	386	LYS	1	0.908	0.953	47.696	0.069	0.069	0.000	0.000	0.000	0.000
648	E	387	LEU	0	-0.006	0.021	43.114	0.002	0.002	0.000	0.000	0.000	0.000
649	E	388	ASN	0	0.000	0.015	47.181	0.000	0.000	0.000	0.000	0.000	0.000
650	E	389	ASP	-1	-0.950	-0.952	49.741	-0.049	-0.049	0.000	0.000	0.000	0.000
651	E	390	LEU	0	-0.027	-0.016	45.548	-0.001	-0.001	0.000	0.000	0.000	0.000
652	E	525	CYS	0	-0.009	-0.011	47.550	0.001	0.001	0.000	0.000	0.000	0.000
653	E	392	PHE	0	0.032	0.007	42.384	-0.002	-0.002	0.000	0.000	0.000	0.000
654	E	393	THR	0	-0.075	-0.012	42.073	0.003	0.003	0.000	0.000	0.000	0.000
655	E	394	ASN	0	-0.003	-0.006	40.169	0.006	0.006	0.000	0.000	0.000	0.000
656	E	395	VAL	0	0.047	0.034	39.870	-0.004	-0.004	0.000	0.000	0.000	0.000
657	E	396	TYR	0	-0.065	-0.031	35.254	0.005	0.005	0.000	0.000	0.000	0.000
658	E	397	ALA	0	0.043	0.017	36.539	-0.003	-0.003	0.000	0.000	0.000	0.000
659	E	398	ASP	-1	-0.724	-0.806	31.077	-0.112	-0.112	0.000	0.000	0.000	0.000
660	E	399	SER	0	0.007	0.013	32.807	-0.002	-0.002	0.000	0.000	0.000	0.000
661	E	400	PHE	0	-0.033	-0.023	28.602	0.000	0.000	0.000	0.000	0.000	0.000
662	E	401	VAL	0	0.043	0.031	29.721	0.002	0.002	0.000	0.000	0.000	0.000
663	E	402	ILE	0	-0.027	-0.004	26.117	-0.008	-0.008	0.000	0.000	0.000	0.000
664	E	403	ARG	1	0.948	0.982	23.775	0.210	0.210	0.000	0.000	0.000	0.000
665	E	404	GLY	0	0.068	0.040	28.521	-0.008	-0.008	0.000	0.000	0.000	0.000
666	E	405	ASP	-1	-0.888	-0.957	26.653	-0.183	-0.183	0.000	0.000	0.000	0.000
667	E	406	GLU	-1	-0.933	-0.977	22.827	-0.245	-0.245	0.000	0.000	0.000	0.000
668	E	407	VAL	0	0.002	0.003	26.390	-0.009	-0.009	0.000	0.000	0.000	0.000
669	E	408	ARG	1	0.956	0.982	25.843	0.213	0.213	0.000	0.000	0.000	0.000
670	E	409	GLN	0	0.021	0.003	21.581	-0.024	-0.024	0.000	0.000	0.000	0.000
671	E	410	ILE	0	-0.070	-0.020	25.688	-0.007	-0.007	0.000	0.000	0.000	0.000
672	E	411	ALA	0	0.038	-0.008	27.476	0.018	0.018	0.000	0.000	0.000	0.000
673	E	412	PRO	0	-0.023	0.005	27.114	-0.018	-0.018	0.000	0.000	0.000	0.000
674	E	413	GLY	0	0.042	0.019	24.838	0.001	0.001	0.000	0.000	0.000	0.000
675	E	414	GLN	0	-0.062	-0.006	23.871	-0.023	-0.023	0.000	0.000	0.000	0.000
676	E	415	THR	0	-0.036	-0.026	18.316	-0.006	-0.006	0.000	0.000	0.000	0.000
677	E	416	GLY	0	0.039	0.020	18.277	0.036	0.036	0.000	0.000	0.000	0.000
678	E	417	LYS	1	0.863	0.934	13.112	0.573	0.573	0.000	0.000	0.000	0.000
679	E	418	ILE	0	0.000	0.016	18.195	0.005	0.005	0.000	0.000	0.000	0.000
680	E	419	ALA	0	0.081	0.044	21.161	0.006	0.006	0.000	0.000	0.000	0.000
681	E	420	ASP	-1	-0.903	-0.970	15.971	-0.532	-0.532	0.000	0.000	0.000	0.000
682	E	421	TYR	0	-0.023	-0.007	11.565	-0.006	-0.006	0.000	0.000	0.000	0.000
683	E	422	ASN	0	-0.030	0.025	17.637	0.065	0.065	0.000	0.000	0.000	0.000
684	E	423	TYR	0	0.036	-0.042	21.255	0.023	0.023	0.000	0.000	0.000	0.000
685	E	424	LYS	1	0.902	0.977	19.054	0.379	0.379	0.000	0.000	0.000	0.000
686	E	425	LEU	0	-0.007	0.009	24.014	0.018	0.018	0.000	0.000	0.000	0.000
687	E	426	PRO	0	-0.027	-0.020	26.318	-0.019	-0.019	0.000	0.000	0.000	0.000
688	E	427	ASP	-1	-0.849	-0.938	26.188	-0.231	-0.231	0.000	0.000	0.000	0.000
689	E	428	ASP	-1	-0.996	-0.988	28.786	-0.136	-0.136	0.000	0.000	0.000	0.000
690	E	429	PHE	0	-0.049	-0.018	30.997	0.010	0.010	0.000	0.000	0.000	0.000
691	E	430	THR	0	0.020	0.001	32.847	0.002	0.002	0.000	0.000	0.000	0.000
692	E	431	GLY	0	-0.004	-0.009	35.771	0.004	0.004	0.000	0.000	0.000	0.000
693	E	433	VAL	0	0.023	0.014	32.122	0.000	0.000	0.000	0.000	0.000	0.000
694	E	434	ILE	0	-0.033	-0.016	35.152	0.002	0.002	0.000	0.000	0.000	0.000
695	E	435	ALA	0	0.023	0.007	34.086	-0.004	-0.004	0.000	0.000	0.000	0.000
696	E	436	TRP	0	0.017	0.002	36.100	0.002	0.002	0.000	0.000	0.000	0.000
697	E	437	ASN	0	0.016	0.006	36.488	0.001	0.001	0.000	0.000	0.000	0.000
698	E	438	SER	0	-0.011	-0.020	35.493	0.003	0.003	0.000	0.000	0.000	0.000
699	E	439	ASN	0	0.055	0.034	36.734	0.002	0.002	0.000	0.000	0.000	0.000
700	E	440	ASN	0	-0.001	0.002	37.767	0.000	0.000	0.000	0.000	0.000	0.000
701	E	441	LEU	0	-0.061	-0.032	38.973	0.005	0.005	0.000	0.000	0.000	0.000
702	E	442	ASP	-1	-0.729	-0.835	34.139	-0.080	-0.080	0.000	0.000	0.000	0.000
703	E	443	SER	0	-0.015	-0.006	34.423	-0.002	-0.002	0.000	0.000	0.000	0.000
704	E	444	LYS	1	0.945	0.967	35.737	0.053	0.053	0.000	0.000	0.000	0.000
705	E	445	VAL	0	0.069	0.025	36.626	-0.002	-0.002	0.000	0.000	0.000	0.000
706	E	446	GLY	0	-0.009	0.006	36.799	0.000	0.000	0.000	0.000	0.000	0.000
707	E	447	GLY	0	0.043	0.038	32.985	-0.001	-0.001	0.000	0.000	0.000	0.000
708	E	448	ASN	0	-0.168	-0.122	33.127	0.011	0.011	0.000	0.000	0.000	0.000
709	E	449	TYR	0	0.005	-0.028	27.512	-0.003	-0.003	0.000	0.000	0.000	0.000
710	E	450	ASN	0	-0.076	-0.024	28.704	0.006	0.006	0.000	0.000	0.000	0.000
711	E	451	TYR	0	-0.075	-0.038	28.404	0.001	0.001	0.000	0.000	0.000	0.000
712	E	452	LEU	0	0.043	0.017	23.202	-0.003	-0.003	0.000	0.000	0.000	0.000
713	E	453	TYR	0	0.011	0.002	18.913	-0.012	-0.012	0.000	0.000	0.000	0.000
714	E	454	ARG	1	0.804	0.859	15.887	0.222	0.222	0.000	0.000	0.000	0.000
715	E	455	LEU	0	-0.012	0.002	14.407	-0.037	-0.037	0.000	0.000	0.000	0.000
716	E	456	PHE	0	0.013	-0.013	10.568	-0.075	-0.075	0.000	0.000	0.000	0.000
717	E	457	ARG	1	0.849	0.900	11.401	0.471	0.471	0.000	0.000	0.000	0.000
718	E	458	LYS	1	0.930	0.970	8.779	0.159	0.159	0.000	0.000	0.000	0.000
719	E	459	SER	0	-0.022	-0.006	9.772	-0.185	-0.185	0.000	0.000	0.000	0.000
720	E	460	ASN	0	0.058	0.021	12.360	0.017	0.017	0.000	0.000	0.000	0.000
721	E	461	LEU	0	-0.068	-0.006	15.678	0.028	0.028	0.000	0.000	0.000	0.000
722	E	462	LYS	1	0.945	0.959	19.014	0.174	0.174	0.000	0.000	0.000	0.000
723	E	463	PRO	0	0.036	0.000	21.725	0.007	0.007	0.000	0.000	0.000	0.000
724	E	464	PHE	0	-0.039	-0.019	24.962	0.015	0.015	0.000	0.000	0.000	0.000
725	E	465	GLU	-1	-0.891	-0.924	20.490	-0.220	-0.220	0.000	0.000	0.000	0.000
726	E	466	ARG	1	0.856	0.931	23.487	0.105	0.105	0.000	0.000	0.000	0.000
727	E	467	ASP	-1	-0.799	-0.882	17.500	-0.196	-0.196	0.000	0.000	0.000	0.000
728	E	468	ILE	0	0.014	-0.006	21.105	-0.006	-0.006	0.000	0.000	0.000	0.000
729	E	469	SER	0	-0.024	0.006	16.976	0.025	0.025	0.000	0.000	0.000	0.000
730	E	470	THR	0	0.058	0.014	19.175	-0.021	-0.021	0.000	0.000	0.000	0.000
731	E	471	GLU	-1	-0.932	-0.916	14.383	0.025	0.025	0.000	0.000	0.000	0.000
732	E	472	ILE	0	-0.020	0.003	13.085	-0.042	-0.042	0.000	0.000	0.000	0.000
733	E	473	TYR	0	-0.022	-0.014	6.462	-0.052	-0.052	0.000	0.000	0.000	0.000
734	E	474	GLN	0	0.010	-0.021	6.997	0.093	0.093	0.000	0.000	0.000	0.000
735	E	475	ALA	0	-0.015	-0.008	5.622	-0.319	-0.319	0.000	0.000	0.000	0.000
736	E	476	GLY	0	0.027	0.021	4.104	1.614	1.816	0.002	-0.034	-0.170	0.000
737	E	477	SER	0	-0.052	-0.028	4.725	-0.476	-0.357	-0.001	-0.007	-0.110	0.000
738	E	478	THR	0	-0.010	-0.001	5.973	-0.205	-0.205	0.000	0.000	0.000	0.000
739	E	479	PRO	0	0.012	-0.003	9.671	-0.061	-0.061	0.000	0.000	0.000	0.000
740	E	488	CYS	0	0.011	0.020	9.061	0.079	0.079	0.000	0.000	0.000	0.000
741	E	481	ASN	0	-0.079	-0.044	13.795	-0.029	-0.029	0.000	0.000	0.000	0.000
742	E	482	GLY	0	-0.003	0.007	16.497	-0.024	-0.024	0.000	0.000	0.000	0.000
743	E	483	VAL	0	0.007	-0.007	17.148	-0.033	-0.033	0.000	0.000	0.000	0.000
744	E	484	GLU	-1	-0.877	-0.954	15.698	0.055	0.055	0.000	0.000	0.000	0.000
745	E	485	GLY	0	0.008	-0.001	14.790	-0.004	-0.004	0.000	0.000	0.000	0.000
746	E	486	PHE	0	0.036	0.025	9.711	0.025	0.025	0.000	0.000	0.000	0.000
747	E	487	ASN	0	0.002	0.011	7.320	-0.055	-0.055	0.000	0.000	0.000	0.000
748	E	489	TYR	0	0.086	0.037	9.271	-0.079	-0.079	0.000	0.000	0.000	0.000
749	E	490	PHE	0	0.028	0.013	13.530	-0.027	-0.027	0.000	0.000	0.000	0.000
750	E	491	PRO	0	-0.055	-0.009	14.135	-0.028	-0.028	0.000	0.000	0.000	0.000
751	E	492	LEU	0	-0.040	-0.020	15.453	-0.050	-0.050	0.000	0.000	0.000	0.000
752	E	493	GLN	0	0.056	0.031	18.380	0.015	0.015	0.000	0.000	0.000	0.000
753	E	494	SER	0	0.003	-0.021	20.553	-0.005	-0.005	0.000	0.000	0.000	0.000
754	E	495	TYR	0	-0.099	-0.060	24.240	-0.006	-0.006	0.000	0.000	0.000	0.000
755	E	496	GLY	0	0.064	0.044	26.264	0.011	0.011	0.000	0.000	0.000	0.000
756	E	497	PHE	0	-0.071	-0.029	28.956	-0.004	-0.004	0.000	0.000	0.000	0.000
757	E	498	GLN	0	0.070	0.024	31.782	0.002	0.002	0.000	0.000	0.000	0.000
758	E	499	PRO	0	-0.051	-0.018	34.734	-0.005	-0.005	0.000	0.000	0.000	0.000
759	E	500	THR	0	0.000	-0.021	36.065	0.001	0.001	0.000	0.000	0.000	0.000
760	E	501	ASN	0	-0.019	0.012	31.228	0.000	0.000	0.000	0.000	0.000	0.000
761	E	502	GLY	0	0.071	0.041	33.026	0.004	0.004	0.000	0.000	0.000	0.000
762	E	503	VAL	0	0.038	0.003	33.185	-0.004	-0.004	0.000	0.000	0.000	0.000
763	E	504	GLY	0	0.020	0.017	30.468	-0.003	-0.003	0.000	0.000	0.000	0.000
764	E	505	TYR	0	-0.055	-0.034	25.100	-0.015	-0.015	0.000	0.000	0.000	0.000
765	E	506	GLN	0	-0.010	0.003	29.996	0.004	0.004	0.000	0.000	0.000	0.000
766	E	507	PRO	0	-0.013	0.000	31.533	-0.010	-0.010	0.000	0.000	0.000	0.000
767	E	508	TYR	0	0.027	0.024	31.812	0.006	0.006	0.000	0.000	0.000	0.000
768	E	509	ARG	1	0.760	0.876	32.309	0.071	0.071	0.000	0.000	0.000	0.000
769	E	510	VAL	0	0.019	0.004	30.778	0.000	0.000	0.000	0.000	0.000	0.000
770	E	511	VAL	0	-0.021	-0.022	33.658	0.004	0.004	0.000	0.000	0.000	0.000
771	E	512	VAL	0	-0.002	0.003	31.048	-0.002	-0.002	0.000	0.000	0.000	0.000
772	E	513	LEU	0	-0.028	-0.007	34.326	0.006	0.006	0.000	0.000	0.000	0.000
773	E	514	SER	0	0.030	0.004	33.731	-0.007	-0.007	0.000	0.000	0.000	0.000
774	E	515	PHE	0	0.019	0.006	36.276	0.006	0.006	0.000	0.000	0.000	0.000
775	E	516	GLU	-1	-0.827	-0.902	37.478	-0.077	-0.077	0.000	0.000	0.000	0.000
776	E	517	LEU	0	0.011	-0.028	39.509	0.005	0.005	0.000	0.000	0.000	0.000
777	E	518	LEU	0	0.026	0.019	39.063	-0.002	-0.002	0.000	0.000	0.000	0.000
778	E	519	HIS	0	-0.008	0.002	42.521	0.001	0.001	0.000	0.000	0.000	0.000
779	E	520	ALA	0	-0.014	-0.011	44.960	0.003	0.003	0.000	0.000	0.000	0.000
780	E	521	PRO	0	-0.015	-0.001	46.755	-0.002	-0.002	0.000	0.000	0.000	0.000
781	E	522	ALA	0	0.019	-0.007	47.261	-0.001	-0.001	0.000	0.000	0.000	0.000
782	E	523	THR	0	-0.062	-0.025	45.901	0.001	0.001	0.000	0.000	0.000	0.000
783	E	524	VAL	0	0.015	0.014	44.356	0.001	0.001	0.000	0.000	0.000	0.000
784	E	526	GLY	0	0.051	0.042	49.983	0.000	0.000	0.000	0.000	0.000	0.000
785	A	1001	HOH	0	-0.084	-0.111	56.905	0.000	0.000	0.000	0.000	0.000	0.000
786	A	1002	HOH	0	-0.136	-0.127	55.128	0.000	0.000	0.000	0.000	0.000	0.000
787	A	1003	HOH	0	-0.071	-0.104	44.346	0.001	0.001	0.000	0.000	0.000	0.000
788	A	1004	HOH	0	-0.020	-0.044	67.166	0.000	0.000	0.000	0.000	0.000	0.000
789	A	1005	HOH	0	-0.089	-0.101	64.421	0.000	0.000	0.000	0.000	0.000	0.000
790	A	1006	HOH	0	-0.096	-0.091	35.553	0.000	0.000	0.000	0.000	0.000	0.000
791	A	1007	HOH	0	0.017	0.011	49.749	0.000	0.000	0.000	0.000	0.000	0.000
792	A	1008	HOH	0	-0.059	-0.075	64.389	0.000	0.000	0.000	0.000	0.000	0.000
793	A	1009	HOH	0	-0.032	-0.052	44.299	-0.002	-0.002	0.000	0.000	0.000	0.000
794	A	1010	HOH	0	-0.066	-0.067	65.923	0.000	0.000	0.000	0.000	0.000	0.000
795	A	1011	HOH	0	-0.038	-0.052	71.227	0.000	0.000	0.000	0.000	0.000	0.000
796	A	1012	HOH	0	-0.032	-0.051	56.596	0.000	0.000	0.000	0.000	0.000	0.000
797	A	1013	HOH	0	-0.039	-0.040	27.778	-0.002	-0.002	0.000	0.000	0.000	0.000
798	A	1014	HOH	0	-0.017	-0.031	48.023	0.000	0.000	0.000	0.000	0.000	0.000
799	A	1015	HOH	0	-0.037	-0.038	1.583	-7.809	-23.579	24.828	-6.839	-2.219	0.036
800	A	1016	HOH	0	-0.030	-0.035	37.488	-0.001	-0.001	0.000	0.000	0.000	0.000
801	A	1017	HOH	0	-0.018	-0.033	66.706	0.000	0.000	0.000	0.000	0.000	0.000
802	A	1018	HOH	0	0.024	-0.005	43.843	-0.001	-0.001	0.000	0.000	0.000	0.000
803	A	1019	HOH	0	-0.035	-0.037	45.109	0.001	0.001	0.000	0.000	0.000	0.000
804	A	1020	HOH	0	-0.057	-0.045	33.180	0.001	0.001	0.000	0.000	0.000	0.000
805	A	1021	HOH	0	-0.047	-0.047	45.932	0.001	0.001	0.000	0.000	0.000	0.000
806	A	1022	HOH	0	-0.042	-0.055	40.040	-0.002	-0.002	0.000	0.000	0.000	0.000
807	A	1023	HOH	0	-0.006	0.010	30.354	0.005	0.005	0.000	0.000	0.000	0.000
808	A	1024	HOH	0	-0.016	-0.028	60.388	0.000	0.000	0.000	0.000	0.000	0.000
809	A	1025	HOH	0	-0.007	-0.022	37.679	0.000	0.000	0.000	0.000	0.000	0.000
810	A	1026	HOH	0	-0.058	-0.042	57.360	0.000	0.000	0.000	0.000	0.000	0.000
811	A	1027	HOH	0	-0.032	-0.034	40.919	-0.001	-0.001	0.000	0.000	0.000	0.000
812	A	1028	HOH	0	0.005	0.012	58.318	0.000	0.000	0.000	0.000	0.000	0.000
813	A	1029	HOH	0	-0.063	-0.050	28.642	-0.004	-0.004	0.000	0.000	0.000	0.000
814	A	1030	HOH	0	-0.019	-0.026	53.572	-0.001	-0.001	0.000	0.000	0.000	0.000
815	A	1031	HOH	0	-0.023	-0.025	27.786	-0.004	-0.004	0.000	0.000	0.000	0.000
816	A	1032	HOH	0	-0.024	-0.032	64.002	0.000	0.000	0.000	0.000	0.000	0.000
817	A	1033	HOH	0	-0.059	-0.051	46.494	0.000	0.000	0.000	0.000	0.000	0.000
818	A	1034	HOH	0	-0.055	-0.032	65.031	0.000	0.000	0.000	0.000	0.000	0.000
819	A	1035	HOH	0	-0.016	-0.012	68.405	0.000	0.000	0.000	0.000	0.000	0.000
820	A	1036	HOH	0	-0.030	-0.022	68.831	0.000	0.000	0.000	0.000	0.000	0.000
821	A	1037	HOH	0	-0.040	-0.029	74.898	0.000	0.000	0.000	0.000	0.000	0.000
822	A	1038	HOH	0	-0.044	-0.023	71.732	0.000	0.000	0.000	0.000	0.000	0.000
823	A	1039	HOH	0	-0.046	-0.023	54.883	0.000	0.000	0.000	0.000	0.000	0.000
824	A	1040	HOH	0	-0.046	-0.029	50.180	0.000	0.000	0.000	0.000	0.000	0.000
825	A	1041	HOH	0	-0.013	-0.009	62.397	0.000	0.000	0.000	0.000	0.000	0.000
826	A	1042	HOH	0	0.030	0.020	64.173	0.000	0.000	0.000	0.000	0.000	0.000
827	A	1043	HOH	0	-0.032	-0.019	54.641	0.001	0.001	0.000	0.000	0.000	0.000
828	A	1044	HOH	0	-0.042	-0.025	43.041	-0.001	-0.001	0.000	0.000	0.000	0.000
829	A	1045	HOH	0	0.041	0.019	53.838	0.000	0.000	0.000	0.000	0.000	0.000
830	A	1046	HOH	0	0.033	0.019	74.380	0.000	0.000	0.000	0.000	0.000	0.000
831	A	1047	HOH	0	0.009	0.000	48.280	0.000	0.000	0.000	0.000	0.000	0.000
832	A	1048	HOH	0	-0.030	-0.015	53.612	0.000	0.000	0.000	0.000	0.000	0.000
833	A	1049	HOH	0	-0.002	-0.004	65.013	0.000	0.000	0.000	0.000	0.000	0.000
834	A	1050	HOH	0	-0.037	-0.061	38.186	0.001	0.001	0.000	0.000	0.000	0.000
835	A	1051	HOH	0	-0.014	-0.010	50.593	0.000	0.000	0.000	0.000	0.000	0.000
836	A	1052	HOH	0	0.029	0.013	35.229	-0.001	-0.001	0.000	0.000	0.000	0.000
837	A	1053	HOH	0	-0.017	-0.011	56.541	-0.001	-0.001	0.000	0.000	0.000	0.000
838	A	1054	HOH	0	-0.005	-0.006	46.223	-0.001	-0.001	0.000	0.000	0.000	0.000
839	A	1055	HOH	0	-0.014	-0.006	51.766	0.000	0.000	0.000	0.000	0.000	0.000
840	A	1056	HOH	0	0.002	-0.028	38.413	0.000	0.000	0.000	0.000	0.000	0.000
841	A	1057	HOH	0	0.000	-0.007	40.368	0.001	0.001	0.000	0.000	0.000	0.000
842	A	1058	HOH	0	0.001	0.013	44.640	-0.001	-0.001	0.000	0.000	0.000	0.000
843	A	1059	HOH	0	0.001	0.004	50.685	-0.001	-0.001	0.000	0.000	0.000	0.000
844	A	1060	HOH	0	0.038	0.012	45.479	0.000	0.000	0.000	0.000	0.000	0.000
845	A	1061	HOH	0	0.012	0.011	47.142	0.001	0.001	0.000	0.000	0.000	0.000
846	A	1062	HOH	0	0.015	0.009	58.287	0.000	0.000	0.000	0.000	0.000	0.000
847	A	1063	HOH	0	-0.009	-0.006	40.016	0.001	0.001	0.000	0.000	0.000	0.000
848	A	1064	HOH	0	0.010	0.040	36.210	0.003	0.003	0.000	0.000	0.000	0.000
849	A	1065	HOH	0	-0.008	-0.019	43.641	0.001	0.001	0.000	0.000	0.000	0.000
850	A	1066	HOH	0	-0.018	-0.007	67.092	0.000	0.000	0.000	0.000	0.000	0.000
851	E	701	HOH	0	0.033	0.030	9.736	-0.015	-0.015	0.000	0.000	0.000	0.000
852	E	702	HOH	0	-0.058	-0.063	19.616	-0.005	-0.005	0.000	0.000	0.000	0.000
853	E	703	HOH	0	-0.061	-0.085	22.465	-0.003	-0.003	0.000	0.000	0.000	0.000
854	E	704	HOH	0	-0.023	-0.031	19.217	0.004	0.004	0.000	0.000	0.000	0.000
855	E	705	HOH	0	0.011	-0.010	26.044	0.006	0.006	0.000	0.000	0.000	0.000
856	E	706	HOH	0	-0.035	-0.023	31.509	0.002	0.002	0.000	0.000	0.000	0.000
857	E	707	HOH	0	-0.012	-0.016	29.551	-0.003	-0.003	0.000	0.000	0.000	0.000
858	E	708	HOH	0	-0.004	0.003	29.514	0.002	0.002	0.000	0.000	0.000	0.000
859	E	709	HOH	0	-0.013	-0.019	27.889	0.000	0.000	0.000	0.000	0.000	0.000
860	E	710	HOH	0	-0.006	-0.010	5.830	0.203	0.203	0.000	0.000	0.000	0.000
861	E	711	HOH	0	-0.009	-0.006	30.045	-0.005	-0.005	0.000	0.000	0.000	0.000
862	E	712	HOH	0	0.041	0.018	36.166	0.001	0.001	0.000	0.000	0.000	0.000
863	E	713	HOH	0	0.059	0.044	29.221	-0.002	-0.002	0.000	0.000	0.000	0.000
864	E	714	HOH	0	0.006	0.001	44.520	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:SER )