FMO DATABASE

FMODB ID: 4NV6N

Calculation Name: 6VW1-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: 6VW1

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:

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	800
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-21262301.710935
FMO2-HF: Nuclear repulsion	20939256.578542
FMO2-HF: Total energy	-323045.132393
FMO2-MP2: Total energy	-323977.346931

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.
4.238	7.282	6.207	-3.452	-5.8	-0.005

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 : 0.006 / q_NPA : 0.000

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	0.082	0.043	3.554	-1.481	0.967	0.002	-1.231	-1.220	0.005
4	A	22	GLU	-1	-0.803	-0.920	6.219	-0.075	-0.075	0.000	0.000	0.000	0.000
5	A	23	GLU	-1	-0.918	-0.964	2.966	-0.082	0.354	0.066	-0.120	-0.382	-0.001
6	A	24	GLN	0	-0.033	-0.020	1.970	1.272	1.659	2.358	-1.082	-1.663	-0.001
7	A	25	ALA	0	0.045	0.030	4.789	0.385	0.414	-0.001	-0.007	-0.021	0.000
8	A	26	LYS	1	0.931	0.972	7.557	0.281	0.281	0.000	0.000	0.000	0.000
9	A	27	THR	0	-0.026	-0.014	6.003	0.318	0.318	0.000	0.000	0.000	0.000
10	A	28	PHE	0	-0.011	0.000	8.448	-0.027	-0.027	0.000	0.000	0.000	0.000
11	A	29	LEU	0	0.034	0.009	10.419	-0.032	-0.032	0.000	0.000	0.000	0.000
12	A	30	ASP	-1	-0.911	-0.942	11.477	0.589	0.589	0.000	0.000	0.000	0.000
13	A	31	LYS	1	0.863	0.930	12.445	-0.564	-0.564	0.000	0.000	0.000	0.000
14	A	32	PHE	0	0.033	0.020	14.238	-0.050	-0.050	0.000	0.000	0.000	0.000
15	A	33	ASN	0	0.032	-0.002	16.259	-0.059	-0.059	0.000	0.000	0.000	0.000
16	A	34	HIS	0	-0.082	-0.056	16.157	-0.042	-0.042	0.000	0.000	0.000	0.000
17	A	35	GLU	-1	-0.909	-0.950	18.317	0.304	0.304	0.000	0.000	0.000	0.000
18	A	36	ALA	0	-0.007	0.007	20.180	-0.028	-0.028	0.000	0.000	0.000	0.000
19	A	37	GLU	-1	-0.822	-0.919	22.062	0.143	0.143	0.000	0.000	0.000	0.000
20	A	38	ASP	-1	-0.875	-0.953	24.125	0.164	0.164	0.000	0.000	0.000	0.000
21	A	39	LEU	0	0.020	0.011	23.879	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	40	PHE	0	0.036	0.025	26.118	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	41	TYR	0	-0.002	-0.010	27.914	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	42	GLN	0	-0.045	-0.032	29.596	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	43	SER	0	0.012	-0.003	30.715	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	44	SER	0	-0.024	-0.016	31.334	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	45	LEU	0	-0.007	-0.006	33.904	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	46	ALA	0	-0.034	0.001	35.512	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	47	SER	0	0.016	-0.003	36.021	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	48	TRP	0	0.045	0.040	37.942	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	49	ASN	0	-0.015	-0.014	39.723	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	50	TYR	0	-0.020	-0.004	41.203	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	51	ASN	0	-0.032	-0.040	40.854	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	52	THR	0	0.007	-0.004	43.466	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	53	ASN	0	-0.029	-0.013	45.825	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	54	ILE	0	0.023	0.045	46.850	0.002	0.002	0.000	0.000	0.000	0.000
37	A	55	THR	0	0.005	0.001	46.917	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	56	GLU	-1	-0.869	-0.952	46.491	0.034	0.034	0.000	0.000	0.000	0.000
39	A	57	GLU	-1	-0.941	-0.978	45.107	0.054	0.054	0.000	0.000	0.000	0.000
40	A	58	ASN	0	-0.051	-0.034	42.822	0.007	0.007	0.000	0.000	0.000	0.000
41	A	59	VAL	0	0.015	0.021	41.634	0.002	0.002	0.000	0.000	0.000	0.000
42	A	60	GLN	0	-0.024	-0.006	41.059	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	61	ASN	0	-0.010	0.002	38.828	0.006	0.006	0.000	0.000	0.000	0.000
44	A	62	MET	0	-0.017	0.003	37.135	0.005	0.005	0.000	0.000	0.000	0.000
45	A	63	ASN	0	0.016	0.001	36.205	0.001	0.001	0.000	0.000	0.000	0.000
46	A	64	ASN	0	-0.053	-0.028	35.535	0.004	0.004	0.000	0.000	0.000	0.000
47	A	65	ALA	0	-0.010	0.002	32.679	0.005	0.005	0.000	0.000	0.000	0.000
48	A	66	GLY	0	0.044	0.023	31.367	0.005	0.005	0.000	0.000	0.000	0.000
49	A	67	ASP	-1	-0.898	-0.943	31.165	0.043	0.043	0.000	0.000	0.000	0.000
50	A	68	LYS	1	0.907	0.955	27.852	-0.138	-0.138	0.000	0.000	0.000	0.000
51	A	69	TRP	0	0.011	0.007	24.066	0.013	0.013	0.000	0.000	0.000	0.000
52	A	70	SER	0	0.007	-0.013	26.251	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	71	ALA	0	-0.044	-0.018	26.379	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	72	PHE	0	0.025	0.012	19.612	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	73	LEU	0	0.031	0.009	21.807	0.003	0.003	0.000	0.000	0.000	0.000
56	A	74	LYS	1	0.849	0.932	21.974	0.015	0.015	0.000	0.000	0.000	0.000
57	A	75	GLU	-1	-0.896	-0.944	19.043	0.154	0.154	0.000	0.000	0.000	0.000
58	A	76	GLN	0	0.022	0.005	16.549	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	77	SER	0	-0.034	0.009	17.290	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	78	THR	0	-0.079	-0.059	18.199	-0.031	-0.031	0.000	0.000	0.000	0.000
61	A	79	LEU	0	-0.001	-0.008	12.972	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	80	ALA	0	0.031	0.009	13.577	-0.051	-0.051	0.000	0.000	0.000	0.000
63	A	81	GLN	0	-0.022	-0.011	14.219	-0.074	-0.074	0.000	0.000	0.000	0.000
64	A	82	MET	0	-0.091	-0.027	12.298	-0.057	-0.057	0.000	0.000	0.000	0.000
65	A	83	TYR	0	-0.054	-0.015	7.121	-0.152	-0.152	0.000	0.000	0.000	0.000
66	A	84	PRO	0	0.014	0.005	9.855	0.087	0.087	0.000	0.000	0.000	0.000
67	A	85	LEU	0	0.076	0.024	12.662	-0.113	-0.113	0.000	0.000	0.000	0.000
68	A	86	GLN	0	-0.039	-0.029	14.676	-0.074	-0.074	0.000	0.000	0.000	0.000
69	A	87	GLU	-1	-0.940	-0.979	10.359	-1.519	-1.519	0.000	0.000	0.000	0.000
70	A	88	ILE	0	-0.101	-0.023	10.641	-0.173	-0.173	0.000	0.000	0.000	0.000
71	A	89	GLN	0	-0.034	-0.022	11.499	0.076	0.076	0.000	0.000	0.000	0.000
72	A	90	ASN	0	-0.032	-0.011	12.801	0.139	0.139	0.000	0.000	0.000	0.000
73	A	91	LEU	0	0.098	0.028	14.486	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	92	THR	0	0.070	0.044	16.654	0.010	0.010	0.000	0.000	0.000	0.000
75	A	93	VAL	0	-0.017	-0.014	11.270	0.027	0.027	0.000	0.000	0.000	0.000
76	A	94	LYS	1	0.913	0.975	14.338	0.438	0.438	0.000	0.000	0.000	0.000
77	A	95	LEU	0	0.024	0.010	15.886	0.010	0.010	0.000	0.000	0.000	0.000
78	A	96	GLN	0	-0.022	-0.012	15.899	0.045	0.045	0.000	0.000	0.000	0.000
79	A	97	LEU	0	0.019	0.001	11.543	0.016	0.016	0.000	0.000	0.000	0.000
80	A	98	GLN	0	-0.003	0.004	15.942	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	99	ALA	0	-0.033	-0.018	19.272	0.014	0.014	0.000	0.000	0.000	0.000
82	A	100	LEU	0	0.012	-0.004	16.219	0.014	0.014	0.000	0.000	0.000	0.000
83	A	101	GLN	0	-0.077	-0.050	14.973	0.013	0.013	0.000	0.000	0.000	0.000
84	A	102	GLN	0	-0.013	0.007	19.695	0.005	0.005	0.000	0.000	0.000	0.000
85	A	103	ASN	0	0.066	0.035	23.497	0.027	0.027	0.000	0.000	0.000	0.000
86	A	104	GLY	0	0.024	0.067	24.924	0.017	0.017	0.000	0.000	0.000	0.000
87	A	105	SER	0	0.044	-0.004	28.192	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	106	SER	0	-0.092	-0.088	26.316	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	107	VAL	0	-0.013	0.012	28.022	0.000	0.000	0.000	0.000	0.000	0.000
90	A	108	LEU	0	-0.036	-0.013	29.203	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	109	SER	0	-0.001	-0.003	31.936	0.003	0.003	0.000	0.000	0.000	0.000
92	A	110	GLU	-1	-0.870	-0.945	34.052	0.001	0.001	0.000	0.000	0.000	0.000
93	A	111	ASP	-1	-0.893	-0.947	35.080	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	112	LYS	1	0.816	0.881	36.889	0.051	0.051	0.000	0.000	0.000	0.000
95	A	113	SER	0	0.019	0.025	34.035	0.003	0.003	0.000	0.000	0.000	0.000
96	A	114	LYS	1	0.996	1.003	36.056	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	115	ARG	1	0.884	0.955	38.592	0.017	0.017	0.000	0.000	0.000	0.000
98	A	116	LEU	0	0.068	0.021	36.068	0.001	0.001	0.000	0.000	0.000	0.000
99	A	117	ASN	0	0.054	0.017	35.065	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	118	THR	0	-0.082	-0.050	39.217	0.004	0.004	0.000	0.000	0.000	0.000
101	A	119	ILE	0	-0.016	0.014	42.112	0.002	0.002	0.000	0.000	0.000	0.000
102	A	120	LEU	0	0.010	0.015	38.184	0.000	0.000	0.000	0.000	0.000	0.000
103	A	121	ASN	0	0.001	0.000	40.323	0.003	0.003	0.000	0.000	0.000	0.000
104	A	122	THR	0	-0.054	-0.028	43.834	0.002	0.002	0.000	0.000	0.000	0.000
105	A	123	MET	0	-0.031	-0.017	44.150	0.000	0.000	0.000	0.000	0.000	0.000
106	A	124	SER	0	0.018	0.022	44.316	0.001	0.001	0.000	0.000	0.000	0.000
107	A	125	THR	0	-0.011	-0.013	46.462	0.002	0.002	0.000	0.000	0.000	0.000
108	A	126	ILE	0	-0.021	-0.019	49.076	0.001	0.001	0.000	0.000	0.000	0.000
109	A	127	TYR	0	-0.038	-0.010	49.190	0.000	0.000	0.000	0.000	0.000	0.000
110	A	128	SER	0	-0.053	-0.042	49.051	0.001	0.001	0.000	0.000	0.000	0.000
111	A	129	THR	0	-0.019	0.000	51.132	0.002	0.002	0.000	0.000	0.000	0.000
112	A	130	GLY	0	-0.040	-0.004	54.075	0.000	0.000	0.000	0.000	0.000	0.000
113	A	131	LYS	1	0.925	0.942	56.466	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	132	VAL	0	0.019	0.027	60.060	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	141	CYS	0	-0.060	-0.043	62.990	0.000	0.000	0.000	0.000	0.000	0.000
116	A	134	ASN	0	0.056	0.022	66.567	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	135	PRO	0	-0.038	-0.025	69.296	0.000	0.000	0.000	0.000	0.000	0.000
118	A	136	ASP	-1	-0.910	-0.939	72.139	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	137	ASN	0	-0.043	-0.030	72.948	0.001	0.001	0.000	0.000	0.000	0.000
120	A	138	PRO	0	0.025	0.019	71.030	0.000	0.000	0.000	0.000	0.000	0.000
121	A	139	GLN	0	-0.077	-0.036	70.235	0.001	0.001	0.000	0.000	0.000	0.000
122	A	140	GLU	-1	-0.948	-0.968	68.041	0.004	0.004	0.000	0.000	0.000	0.000
123	A	142	LEU	0	-0.011	0.000	62.478	0.001	0.001	0.000	0.000	0.000	0.000
124	A	143	LEU	0	0.018	0.008	55.785	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	144	LEU	0	-0.036	-0.013	53.256	0.000	0.000	0.000	0.000	0.000	0.000
126	A	145	GLU	-1	-0.868	-0.908	54.236	0.007	0.007	0.000	0.000	0.000	0.000
127	A	146	PRO	0	-0.008	-0.033	56.636	0.001	0.001	0.000	0.000	0.000	0.000
128	A	147	GLY	0	0.000	-0.009	58.954	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	148	LEU	0	0.031	0.011	59.332	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	149	ASN	0	-0.002	-0.009	56.052	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	150	GLU	-1	-0.868	-0.910	59.459	0.003	0.003	0.000	0.000	0.000	0.000
132	A	151	ILE	0	0.051	0.024	62.369	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	152	MET	0	-0.113	-0.057	60.450	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	153	ALA	0	-0.006	0.013	60.550	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	154	ASN	0	-0.059	-0.056	62.410	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	155	SER	0	-0.061	-0.028	65.992	0.000	0.000	0.000	0.000	0.000	0.000
137	A	156	LEU	0	0.017	-0.005	67.980	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	157	ASP	-1	-0.853	-0.916	70.710	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	158	TYR	0	0.026	0.000	70.144	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	159	ASN	0	0.004	-0.015	69.962	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	160	GLU	-1	-0.841	-0.892	68.487	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	161	ARG	1	0.816	0.893	63.078	0.005	0.005	0.000	0.000	0.000	0.000
143	A	162	LEU	0	-0.051	-0.028	65.396	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	163	TRP	0	0.020	0.013	66.091	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	164	ALA	0	0.061	0.044	63.142	0.000	0.000	0.000	0.000	0.000	0.000
146	A	165	TRP	0	0.017	-0.005	59.558	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	166	GLU	-1	-0.756	-0.847	61.219	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	167	SER	0	-0.025	-0.019	62.693	0.000	0.000	0.000	0.000	0.000	0.000
149	A	168	TRP	0	0.007	-0.011	53.542	0.000	0.000	0.000	0.000	0.000	0.000
150	A	169	ARG	1	0.808	0.902	56.670	0.011	0.011	0.000	0.000	0.000	0.000
151	A	170	SER	0	-0.084	-0.058	58.441	0.000	0.000	0.000	0.000	0.000	0.000
152	A	171	GLU	-1	-0.915	-0.948	59.956	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	172	VAL	0	0.015	-0.001	54.554	0.000	0.000	0.000	0.000	0.000	0.000
154	A	173	GLY	0	0.015	0.002	54.113	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	174	LYS	1	0.905	0.964	54.750	0.010	0.010	0.000	0.000	0.000	0.000
156	A	175	GLN	0	-0.040	-0.012	54.468	0.000	0.000	0.000	0.000	0.000	0.000
157	A	176	LEU	0	-0.016	-0.009	49.313	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	177	ARG	1	0.880	0.974	50.488	0.023	0.023	0.000	0.000	0.000	0.000
159	A	178	PRO	0	0.009	0.001	50.810	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	179	LEU	0	-0.009	-0.008	47.686	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	180	TYR	0	0.060	0.033	45.192	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	181	GLU	-1	-0.924	-0.977	46.172	-0.031	-0.031	0.000	0.000	0.000	0.000
163	A	182	GLU	-1	-0.902	-0.963	44.149	-0.025	-0.025	0.000	0.000	0.000	0.000
164	A	183	TYR	0	-0.065	-0.057	40.257	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	184	VAL	0	0.003	0.007	41.415	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	185	VAL	0	-0.066	-0.015	41.347	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	186	LEU	0	0.006	-0.003	38.898	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	187	LYS	1	0.894	0.968	35.572	0.028	0.028	0.000	0.000	0.000	0.000
169	A	188	ASN	0	0.005	-0.006	36.388	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	189	GLU	-1	-0.896	-0.922	36.405	-0.060	-0.060	0.000	0.000	0.000	0.000
171	A	190	MET	0	-0.025	0.000	30.510	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	191	ALA	0	0.018	0.004	31.902	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	192	ARG	1	0.926	0.968	32.059	0.068	0.068	0.000	0.000	0.000	0.000
174	A	193	ALA	0	-0.038	-0.008	30.611	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	194	ASN	0	-0.104	-0.055	26.876	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	195	HIS	0	-0.011	-0.007	25.691	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	196	TYR	0	-0.001	0.006	28.139	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	197	GLU	-1	-0.990	-0.984	32.113	-0.101	-0.101	0.000	0.000	0.000	0.000
179	A	198	ASP	-1	-0.877	-0.969	35.733	-0.069	-0.069	0.000	0.000	0.000	0.000
180	A	199	TYR	0	0.002	-0.015	34.557	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	200	GLY	0	0.024	0.012	36.480	0.002	0.002	0.000	0.000	0.000	0.000
182	A	201	ASP	-1	-0.831	-0.925	34.056	-0.105	-0.105	0.000	0.000	0.000	0.000
183	A	202	TYR	0	-0.032	-0.020	28.930	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	203	TRP	0	-0.031	-0.023	32.451	0.000	0.000	0.000	0.000	0.000	0.000
185	A	204	ARG	1	0.911	0.965	34.301	0.077	0.077	0.000	0.000	0.000	0.000
186	A	205	GLY	0	-0.002	-0.009	30.754	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	206	ASP	-1	-0.928	-0.951	29.761	-0.054	-0.054	0.000	0.000	0.000	0.000
188	A	207	TYR	0	-0.028	-0.024	30.487	0.003	0.003	0.000	0.000	0.000	0.000
189	A	208	GLU	-1	-0.897	-0.918	27.867	-0.157	-0.157	0.000	0.000	0.000	0.000
190	A	209	VAL	0	-0.065	-0.024	26.508	0.000	0.000	0.000	0.000	0.000	0.000
191	A	210	ASN	0	-0.041	-0.033	24.699	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	211	GLY	0	-0.021	-0.018	22.783	-0.022	-0.022	0.000	0.000	0.000	0.000
193	A	212	VAL	0	-0.035	0.000	23.610	-0.014	-0.014	0.000	0.000	0.000	0.000
194	A	213	ASP	-1	-0.856	-0.930	25.454	-0.205	-0.205	0.000	0.000	0.000	0.000
195	A	214	GLY	0	-0.085	-0.042	28.122	0.011	0.011	0.000	0.000	0.000	0.000
196	A	215	TYR	0	-0.080	-0.082	28.875	0.012	0.012	0.000	0.000	0.000	0.000
197	A	216	ASP	-1	-0.796	-0.895	27.509	-0.174	-0.174	0.000	0.000	0.000	0.000
198	A	217	TYR	0	-0.078	-0.090	30.044	0.012	0.012	0.000	0.000	0.000	0.000
199	A	218	SER	0	0.039	0.020	31.179	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	219	ARG	1	0.926	0.950	28.760	0.139	0.139	0.000	0.000	0.000	0.000
201	A	220	GLY	0	-0.019	-0.012	34.409	0.008	0.008	0.000	0.000	0.000	0.000
202	A	221	GLN	0	-0.018	0.001	36.228	0.000	0.000	0.000	0.000	0.000	0.000
203	A	222	LEU	0	0.038	0.034	36.760	0.006	0.006	0.000	0.000	0.000	0.000
204	A	223	ILE	0	-0.059	-0.035	38.609	0.006	0.006	0.000	0.000	0.000	0.000
205	A	224	GLU	-1	-0.918	-0.951	41.238	-0.075	-0.075	0.000	0.000	0.000	0.000
206	A	225	ASP	-1	-0.733	-0.824	39.420	-0.067	-0.067	0.000	0.000	0.000	0.000
207	A	226	VAL	0	-0.035	-0.023	41.653	0.005	0.005	0.000	0.000	0.000	0.000
208	A	227	GLU	-1	-0.899	-0.958	44.151	-0.052	-0.052	0.000	0.000	0.000	0.000
209	A	228	HIS	0	-0.009	0.005	45.699	0.003	0.003	0.000	0.000	0.000	0.000
210	A	229	THR	0	0.017	0.030	44.749	0.004	0.004	0.000	0.000	0.000	0.000
211	A	230	PHE	0	0.019	-0.001	47.790	0.004	0.004	0.000	0.000	0.000	0.000
212	A	231	GLU	-1	-0.923	-0.972	49.985	-0.037	-0.037	0.000	0.000	0.000	0.000
213	A	232	GLU	-1	-0.965	-0.982	49.899	-0.038	-0.038	0.000	0.000	0.000	0.000
214	A	233	ILE	0	-0.073	-0.037	48.826	0.003	0.003	0.000	0.000	0.000	0.000
215	A	234	LYS	1	0.922	0.980	53.186	0.036	0.036	0.000	0.000	0.000	0.000
216	A	235	PRO	0	0.040	0.022	55.946	0.002	0.002	0.000	0.000	0.000	0.000
217	A	236	LEU	0	0.011	-0.005	55.205	0.002	0.002	0.000	0.000	0.000	0.000
218	A	237	TYR	0	-0.034	-0.043	55.949	0.002	0.002	0.000	0.000	0.000	0.000
219	A	238	GLU	-1	-0.918	-0.958	58.026	-0.025	-0.025	0.000	0.000	0.000	0.000
220	A	239	HIS	0	-0.006	-0.009	61.070	0.002	0.002	0.000	0.000	0.000	0.000
221	A	240	LEU	0	-0.004	0.000	58.651	0.001	0.001	0.000	0.000	0.000	0.000
222	A	241	HIS	0	-0.033	-0.009	60.968	0.001	0.001	0.000	0.000	0.000	0.000
223	A	242	ALA	0	0.015	0.009	62.702	0.001	0.001	0.000	0.000	0.000	0.000
224	A	243	TYR	0	-0.016	-0.019	65.200	0.001	0.001	0.000	0.000	0.000	0.000
225	A	244	VAL	0	0.003	-0.008	62.520	0.001	0.001	0.000	0.000	0.000	0.000
226	A	245	ARG	1	0.828	0.924	65.810	0.018	0.018	0.000	0.000	0.000	0.000
227	A	246	ALA	0	-0.005	-0.003	67.705	0.001	0.001	0.000	0.000	0.000	0.000
228	A	247	LYS	1	0.885	0.947	68.439	0.008	0.008	0.000	0.000	0.000	0.000
229	A	248	LEU	0	0.035	0.017	65.272	0.001	0.001	0.000	0.000	0.000	0.000
230	A	249	MET	0	-0.077	-0.017	69.830	0.000	0.000	0.000	0.000	0.000	0.000
231	A	250	ASN	0	-0.059	-0.032	72.927	0.000	0.000	0.000	0.000	0.000	0.000
232	A	251	ALA	0	-0.015	0.009	71.158	0.001	0.001	0.000	0.000	0.000	0.000
233	A	252	TYR	0	-0.002	-0.005	68.209	0.001	0.001	0.000	0.000	0.000	0.000
234	A	253	PRO	0	0.029	0.010	73.694	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	254	SER	0	-0.059	-0.042	76.812	0.000	0.000	0.000	0.000	0.000	0.000
236	A	255	TYR	0	0.003	0.009	72.237	0.000	0.000	0.000	0.000	0.000	0.000
237	A	256	ILE	0	-0.017	0.000	69.014	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	257	SER	0	-0.008	0.012	71.321	0.000	0.000	0.000	0.000	0.000	0.000
239	A	258	PRO	0	0.040	-0.010	70.912	0.000	0.000	0.000	0.000	0.000	0.000
240	A	259	ILE	0	-0.015	-0.018	70.040	0.000	0.000	0.000	0.000	0.000	0.000
241	A	260	GLY	0	-0.006	0.006	68.126	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	261	CYS	0	-0.048	0.004	63.254	0.000	0.000	0.000	0.000	0.000	0.000
243	A	262	LEU	0	0.024	0.008	62.333	0.001	0.001	0.000	0.000	0.000	0.000
244	A	263	PRO	0	0.031	0.010	63.525	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	264	ALA	0	0.016	0.007	60.217	0.001	0.001	0.000	0.000	0.000	0.000
246	A	265	HIS	0	-0.008	0.030	61.183	0.000	0.000	0.000	0.000	0.000	0.000
247	A	266	LEU	0	-0.033	-0.009	63.505	0.001	0.001	0.000	0.000	0.000	0.000
248	A	267	LEU	0	0.020	0.007	59.066	0.000	0.000	0.000	0.000	0.000	0.000
249	A	268	GLY	0	0.025	0.017	60.522	0.000	0.000	0.000	0.000	0.000	0.000
250	A	269	ASP	-1	-0.695	-0.834	55.843	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	270	MET	0	0.005	0.021	56.060	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	271	TRP	0	-0.067	-0.066	53.210	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	272	GLY	0	-0.003	-0.011	56.295	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	273	ARG	1	0.842	0.952	46.432	0.008	0.008	0.000	0.000	0.000	0.000
255	A	274	PHE	0	0.015	-0.004	49.246	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	275	TRP	0	0.011	0.020	55.111	0.001	0.001	0.000	0.000	0.000	0.000
257	A	276	THR	0	0.020	-0.027	56.354	0.000	0.000	0.000	0.000	0.000	0.000
258	A	277	ASN	0	-0.041	-0.035	58.699	0.001	0.001	0.000	0.000	0.000	0.000
259	A	278	LEU	0	0.018	0.019	61.638	0.000	0.000	0.000	0.000	0.000	0.000
260	A	279	TYR	0	0.019	0.036	62.487	0.000	0.000	0.000	0.000	0.000	0.000
261	A	280	SER	0	0.000	-0.007	64.391	0.000	0.000	0.000	0.000	0.000	0.000
262	A	281	LEU	0	0.021	0.012	67.189	0.000	0.000	0.000	0.000	0.000	0.000
263	A	282	THR	0	-0.049	-0.068	65.128	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	283	VAL	0	0.003	0.025	66.784	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	284	PRO	0	-0.061	-0.024	65.988	0.000	0.000	0.000	0.000	0.000	0.000
266	A	285	PHE	0	0.004	-0.006	68.881	0.000	0.000	0.000	0.000	0.000	0.000
267	A	286	GLY	0	0.019	0.008	70.643	0.001	0.001	0.000	0.000	0.000	0.000
268	A	287	GLN	0	-0.017	-0.006	71.950	0.000	0.000	0.000	0.000	0.000	0.000
269	A	288	LYS	1	0.803	0.893	69.762	0.002	0.002	0.000	0.000	0.000	0.000
270	A	289	PRO	0	0.018	0.014	69.579	0.000	0.000	0.000	0.000	0.000	0.000
271	A	290	ASN	0	0.009	-0.007	63.590	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	291	ILE	0	-0.010	-0.001	61.578	0.001	0.001	0.000	0.000	0.000	0.000
273	A	292	ASP	-1	-0.853	-0.927	61.735	0.007	0.007	0.000	0.000	0.000	0.000
274	A	293	VAL	0	-0.003	-0.015	59.402	0.000	0.000	0.000	0.000	0.000	0.000
275	A	294	THR	0	0.011	-0.009	61.272	0.002	0.002	0.000	0.000	0.000	0.000
276	A	295	ASP	-1	-0.889	-0.947	62.358	0.011	0.011	0.000	0.000	0.000	0.000
277	A	296	ALA	0	-0.004	0.012	63.625	0.001	0.001	0.000	0.000	0.000	0.000
278	A	297	MET	0	-0.055	-0.028	56.798	0.001	0.001	0.000	0.000	0.000	0.000
279	A	298	VAL	0	-0.020	-0.010	61.970	0.002	0.002	0.000	0.000	0.000	0.000
280	A	299	ASP	-1	-0.913	-0.952	64.157	0.014	0.014	0.000	0.000	0.000	0.000
281	A	300	GLN	0	-0.135	-0.061	62.640	0.002	0.002	0.000	0.000	0.000	0.000
282	A	301	ALA	0	-0.061	-0.029	63.322	0.001	0.001	0.000	0.000	0.000	0.000
283	A	302	TRP	0	-0.039	-0.022	56.037	0.002	0.002	0.000	0.000	0.000	0.000
284	A	303	ASP	-1	-0.822	-0.914	56.403	0.029	0.029	0.000	0.000	0.000	0.000
285	A	304	ALA	0	0.052	0.013	52.001	0.000	0.000	0.000	0.000	0.000	0.000
286	A	305	GLN	0	-0.010	-0.005	49.880	0.001	0.001	0.000	0.000	0.000	0.000
287	A	306	ARG	1	0.932	0.975	52.094	-0.023	-0.023	0.000	0.000	0.000	0.000
288	A	307	ILE	0	0.006	0.012	51.278	0.000	0.000	0.000	0.000	0.000	0.000
289	A	308	PHE	0	0.033	0.002	46.127	0.000	0.000	0.000	0.000	0.000	0.000
290	A	309	LYS	1	0.872	0.941	48.180	-0.042	-0.042	0.000	0.000	0.000	0.000
291	A	310	GLU	-1	-0.903	-0.952	50.125	0.025	0.025	0.000	0.000	0.000	0.000
292	A	311	ALA	0	0.037	0.026	47.321	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	312	GLU	-1	-0.789	-0.913	44.691	0.046	0.046	0.000	0.000	0.000	0.000
294	A	313	LYS	1	0.872	0.940	46.381	-0.027	-0.027	0.000	0.000	0.000	0.000
295	A	314	PHE	0	0.004	0.010	45.919	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	315	PHE	0	0.047	0.012	42.867	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	316	VAL	0	-0.016	-0.004	43.886	0.000	0.000	0.000	0.000	0.000	0.000
298	A	317	SER	0	-0.122	-0.062	45.152	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	318	VAL	0	0.000	-0.001	43.098	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	319	GLY	0	-0.041	-0.027	42.420	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	320	LEU	0	-0.041	0.001	38.062	0.003	0.003	0.000	0.000	0.000	0.000
302	A	321	PRO	0	-0.039	-0.019	36.824	0.001	0.001	0.000	0.000	0.000	0.000
303	A	322	ASN	0	0.029	-0.002	40.089	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	323	MET	0	0.002	0.022	40.223	0.002	0.002	0.000	0.000	0.000	0.000
305	A	324	THR	0	-0.029	-0.040	36.468	0.001	0.001	0.000	0.000	0.000	0.000
306	A	325	GLN	0	0.012	-0.010	39.889	0.001	0.001	0.000	0.000	0.000	0.000
307	A	326	GLY	0	0.029	0.023	38.884	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	327	PHE	0	0.048	0.025	39.878	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	328	TRP	0	-0.076	-0.053	41.069	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	329	GLU	-1	-0.998	-0.990	42.748	0.075	0.075	0.000	0.000	0.000	0.000
311	A	330	ASN	0	-0.038	-0.020	39.072	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	331	SER	0	-0.031	-0.013	42.762	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	332	MET	0	-0.051	-0.009	43.930	0.001	0.001	0.000	0.000	0.000	0.000
314	A	333	LEU	0	0.009	0.008	46.034	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	334	THR	0	0.030	0.003	49.106	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	335	ASP	-1	-0.894	-0.962	51.434	0.027	0.027	0.000	0.000	0.000	0.000
317	A	336	PRO	0	-0.022	0.002	50.719	0.000	0.000	0.000	0.000	0.000	0.000
318	A	337	GLY	0	-0.006	0.008	53.517	0.000	0.000	0.000	0.000	0.000	0.000
319	A	338	ASN	0	-0.057	-0.051	55.988	0.000	0.000	0.000	0.000	0.000	0.000
320	A	339	VAL	0	-0.029	-0.015	55.387	0.000	0.000	0.000	0.000	0.000	0.000
321	A	340	GLN	0	-0.016	-0.011	48.784	0.001	0.001	0.000	0.000	0.000	0.000
322	A	341	LYS	1	0.918	0.969	52.459	-0.027	-0.027	0.000	0.000	0.000	0.000
323	A	342	ALA	0	0.036	0.016	47.962	0.002	0.002	0.000	0.000	0.000	0.000
324	A	343	VAL	0	-0.002	-0.006	45.356	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	361	CYS	0	-0.085	-0.046	47.126	0.004	0.004	0.000	0.000	0.000	0.000
326	A	345	HIS	0	-0.012	0.005	43.923	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	346	PRO	0	-0.006	-0.011	45.319	0.003	0.003	0.000	0.000	0.000	0.000
328	A	347	THR	0	0.037	0.035	40.482	0.000	0.000	0.000	0.000	0.000	0.000
329	A	348	ALA	0	0.017	0.009	38.775	0.003	0.003	0.000	0.000	0.000	0.000
330	A	349	TRP	0	-0.082	-0.039	36.605	0.001	0.001	0.000	0.000	0.000	0.000
331	A	350	ASP	-1	-0.814	-0.923	30.678	0.075	0.075	0.000	0.000	0.000	0.000
332	A	351	LEU	0	-0.062	-0.037	31.962	0.001	0.001	0.000	0.000	0.000	0.000
333	A	352	GLY	0	0.088	0.051	28.816	0.008	0.008	0.000	0.000	0.000	0.000
334	A	353	LYS	1	0.803	0.904	26.703	-0.178	-0.178	0.000	0.000	0.000	0.000
335	A	354	GLY	0	-0.006	-0.007	29.164	0.000	0.000	0.000	0.000	0.000	0.000
336	A	355	ASP	-1	-0.817	-0.879	31.661	0.080	0.080	0.000	0.000	0.000	0.000
337	A	356	PHE	0	0.028	0.016	31.715	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	357	ARG	1	0.786	0.870	36.483	-0.073	-0.073	0.000	0.000	0.000	0.000
339	A	358	ILE	0	0.059	0.027	39.690	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	359	LEU	0	-0.039	-0.004	42.437	0.002	0.002	0.000	0.000	0.000	0.000
341	A	360	MET	0	0.036	0.012	44.386	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	362	THR	0	0.005	0.002	50.510	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	363	LYS	1	0.870	0.931	52.717	-0.019	-0.019	0.000	0.000	0.000	0.000
344	A	364	VAL	0	0.009	0.002	55.807	0.000	0.000	0.000	0.000	0.000	0.000
345	A	365	THR	0	0.047	0.014	56.933	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	366	MET	0	0.045	0.033	56.361	0.001	0.001	0.000	0.000	0.000	0.000
347	A	367	ASP	-1	-0.896	-0.947	54.631	0.006	0.006	0.000	0.000	0.000	0.000
348	A	368	ASP	-1	-0.806	-0.893	52.374	0.017	0.017	0.000	0.000	0.000	0.000
349	A	369	PHE	0	-0.020	-0.012	51.484	0.002	0.002	0.000	0.000	0.000	0.000
350	A	370	LEU	0	-0.017	-0.007	50.966	0.001	0.001	0.000	0.000	0.000	0.000
351	A	371	THR	0	0.016	-0.005	48.399	0.001	0.001	0.000	0.000	0.000	0.000
352	A	372	ALA	0	0.024	0.022	46.940	0.001	0.001	0.000	0.000	0.000	0.000
353	A	373	HIS	0	-0.036	-0.026	46.162	0.002	0.002	0.000	0.000	0.000	0.000
354	A	374	HIS	0	-0.033	-0.008	43.353	0.001	0.001	0.000	0.000	0.000	0.000
355	A	375	GLU	-1	-0.816	-0.892	42.392	0.020	0.020	0.000	0.000	0.000	0.000
356	A	376	MET	0	-0.047	-0.012	41.273	0.003	0.003	0.000	0.000	0.000	0.000
357	A	377	GLY	0	0.008	0.001	40.853	0.003	0.003	0.000	0.000	0.000	0.000
358	A	378	HIS	0	-0.030	-0.014	38.111	0.002	0.002	0.000	0.000	0.000	0.000
359	A	379	ILE	0	0.010	0.006	36.665	0.003	0.003	0.000	0.000	0.000	0.000
360	A	380	GLN	0	-0.007	-0.014	36.329	0.006	0.006	0.000	0.000	0.000	0.000
361	A	381	TYR	0	-0.019	-0.007	32.008	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	382	ASP	-1	-0.761	-0.833	32.172	0.039	0.039	0.000	0.000	0.000	0.000
363	A	383	MET	0	-0.097	-0.047	31.445	0.008	0.008	0.000	0.000	0.000	0.000
364	A	384	ALA	0	-0.057	-0.016	31.857	0.007	0.007	0.000	0.000	0.000	0.000
365	A	385	TYR	0	-0.068	-0.071	27.786	0.001	0.001	0.000	0.000	0.000	0.000
366	A	386	ALA	0	0.039	0.014	27.175	0.006	0.006	0.000	0.000	0.000	0.000
367	A	387	ALA	0	-0.083	-0.044	25.141	0.015	0.015	0.000	0.000	0.000	0.000
368	A	388	GLN	0	-0.036	-0.010	22.811	0.018	0.018	0.000	0.000	0.000	0.000
369	A	389	PRO	0	-0.007	-0.014	18.398	0.018	0.018	0.000	0.000	0.000	0.000
370	A	390	PHE	0	0.064	0.034	20.365	-0.020	-0.020	0.000	0.000	0.000	0.000
371	A	391	LEU	0	-0.023	-0.013	17.934	-0.015	-0.015	0.000	0.000	0.000	0.000
372	A	392	LEU	0	-0.058	-0.028	19.737	-0.025	-0.025	0.000	0.000	0.000	0.000
373	A	393	ARG	1	0.801	0.928	23.165	-0.127	-0.127	0.000	0.000	0.000	0.000
374	A	394	ASN	0	0.033	0.005	26.232	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	395	GLY	0	0.044	0.031	28.751	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	396	ALA	0	-0.020	0.001	29.549	-0.006	-0.006	0.000	0.000	0.000	0.000
377	A	397	ASN	0	0.027	0.002	30.013	-0.004	-0.004	0.000	0.000	0.000	0.000
378	A	398	GLU	-1	-0.820	-0.907	32.398	-0.029	-0.029	0.000	0.000	0.000	0.000
379	A	399	GLY	0	-0.032	-0.016	34.859	0.005	0.005	0.000	0.000	0.000	0.000
380	A	400	PHE	0	-0.026	-0.033	34.449	0.003	0.003	0.000	0.000	0.000	0.000
381	A	401	HIS	0	0.027	-0.002	32.477	-0.004	-0.004	0.000	0.000	0.000	0.000
382	A	402	GLU	-1	-0.864	-0.930	37.427	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	403	ALA	0	-0.020	-0.010	39.725	0.001	0.001	0.000	0.000	0.000	0.000
384	A	404	VAL	0	0.003	-0.006	37.465	0.001	0.001	0.000	0.000	0.000	0.000
385	A	405	GLY	0	0.046	0.019	40.800	0.002	0.002	0.000	0.000	0.000	0.000
386	A	406	GLU	-1	-0.864	-0.947	43.015	0.001	0.001	0.000	0.000	0.000	0.000
387	A	407	ILE	0	-0.059	-0.015	41.739	0.000	0.000	0.000	0.000	0.000	0.000
388	A	408	MET	0	-0.063	-0.016	41.758	0.001	0.001	0.000	0.000	0.000	0.000
389	A	409	SER	0	0.030	0.020	46.261	0.001	0.001	0.000	0.000	0.000	0.000
390	A	410	LEU	0	-0.018	-0.021	48.162	0.000	0.000	0.000	0.000	0.000	0.000
391	A	411	SER	0	-0.008	-0.003	48.670	0.000	0.000	0.000	0.000	0.000	0.000
392	A	412	ALA	0	0.020	0.027	50.520	0.000	0.000	0.000	0.000	0.000	0.000
393	A	413	ALA	0	-0.020	-0.016	52.259	0.000	0.000	0.000	0.000	0.000	0.000
394	A	414	THR	0	-0.066	-0.029	53.654	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	415	PRO	0	0.070	0.012	56.318	0.002	0.002	0.000	0.000	0.000	0.000
396	A	416	LYS	1	0.923	0.970	55.564	-0.003	-0.003	0.000	0.000	0.000	0.000
397	A	417	HIS	0	0.025	0.032	52.284	0.002	0.002	0.000	0.000	0.000	0.000
398	A	418	LEU	0	0.051	0.023	56.484	0.002	0.002	0.000	0.000	0.000	0.000
399	A	419	LYS	1	0.816	0.923	58.682	-0.005	-0.005	0.000	0.000	0.000	0.000
400	A	420	SER	0	-0.120	-0.050	57.120	0.001	0.001	0.000	0.000	0.000	0.000
401	A	421	ILE	0	0.006	0.006	54.462	0.001	0.001	0.000	0.000	0.000	0.000
402	A	422	GLY	0	-0.037	-0.008	58.383	0.001	0.001	0.000	0.000	0.000	0.000
403	A	423	LEU	0	-0.028	-0.010	58.129	0.000	0.000	0.000	0.000	0.000	0.000
404	A	424	LEU	0	-0.010	0.002	62.089	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	425	SER	0	-0.014	-0.014	64.063	0.001	0.001	0.000	0.000	0.000	0.000
406	A	426	PRO	0	0.053	-0.004	66.396	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	427	ASP	-1	-0.966	-0.970	67.414	0.006	0.006	0.000	0.000	0.000	0.000
408	A	428	PHE	0	0.020	0.012	65.824	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	429	GLN	0	-0.022	-0.025	67.780	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	430	GLU	-1	-0.940	-0.964	62.871	0.001	0.001	0.000	0.000	0.000	0.000
411	A	431	ASP	-1	-0.854	-0.898	67.145	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	432	ASN	0	0.019	-0.011	67.206	0.000	0.000	0.000	0.000	0.000	0.000
413	A	433	GLU	-1	-0.923	-0.972	67.575	-0.005	-0.005	0.000	0.000	0.000	0.000
414	A	434	THR	0	0.031	0.007	65.699	0.000	0.000	0.000	0.000	0.000	0.000
415	A	435	GLU	-1	-0.872	-0.936	61.873	-0.003	-0.003	0.000	0.000	0.000	0.000
416	A	436	ILE	0	0.013	0.011	62.504	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	437	ASN	0	0.020	-0.001	63.676	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	438	PHE	0	0.034	0.023	56.253	0.000	0.000	0.000	0.000	0.000	0.000
419	A	439	LEU	0	0.011	-0.004	57.788	0.000	0.000	0.000	0.000	0.000	0.000
420	A	440	LEU	0	0.004	0.007	59.038	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	441	LYS	1	0.974	0.978	58.224	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	442	GLN	0	-0.020	-0.009	54.355	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	443	ALA	0	0.002	-0.008	55.313	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	444	LEU	0	-0.027	-0.017	56.290	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	445	THR	0	0.023	0.033	52.363	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	446	ILE	0	0.000	0.006	50.011	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	447	VAL	0	0.018	0.006	51.553	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	448	GLY	0	-0.007	-0.001	53.803	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	449	THR	0	-0.024	-0.003	49.393	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	450	LEU	0	-0.017	0.003	48.090	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	451	PRO	0	0.031	0.009	49.900	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	452	PHE	0	-0.007	0.005	50.042	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	453	THR	0	-0.017	-0.027	45.507	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	454	TYR	0	0.001	0.006	46.268	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	455	MET	0	-0.040	0.000	47.734	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	456	LEU	0	-0.009	-0.010	46.708	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	457	GLU	-1	-0.752	-0.889	41.378	-0.040	-0.040	0.000	0.000	0.000	0.000
438	A	458	LYS	1	0.904	0.982	44.609	0.048	0.048	0.000	0.000	0.000	0.000
439	A	459	TRP	0	0.005	-0.005	46.708	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	460	ARG	1	0.811	0.901	42.346	0.027	0.027	0.000	0.000	0.000	0.000
441	A	461	TRP	0	0.023	0.006	39.923	-0.004	-0.004	0.000	0.000	0.000	0.000
442	A	462	MET	0	-0.015	0.001	43.274	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	463	VAL	0	-0.009	-0.001	45.612	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	464	PHE	0	-0.060	-0.032	40.585	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	465	LYS	1	0.930	0.980	41.167	0.075	0.075	0.000	0.000	0.000	0.000
446	A	466	GLY	0	-0.045	-0.015	42.948	-0.003	-0.003	0.000	0.000	0.000	0.000
447	A	467	GLU	-1	-0.922	-0.978	45.802	-0.060	-0.060	0.000	0.000	0.000	0.000
448	A	468	ILE	0	-0.055	-0.015	48.393	0.002	0.002	0.000	0.000	0.000	0.000
449	A	469	PRO	0	-0.033	-0.017	50.112	0.000	0.000	0.000	0.000	0.000	0.000
450	A	470	LYS	1	0.991	0.980	49.625	0.035	0.035	0.000	0.000	0.000	0.000
451	A	471	ASP	-1	-0.937	-0.969	52.641	-0.033	-0.033	0.000	0.000	0.000	0.000
452	A	472	GLN	0	0.006	-0.002	55.044	0.002	0.002	0.000	0.000	0.000	0.000
453	A	473	TRP	0	0.020	0.014	47.891	0.001	0.001	0.000	0.000	0.000	0.000
454	A	474	MET	0	-0.045	-0.008	53.837	0.000	0.000	0.000	0.000	0.000	0.000
455	A	475	LYS	1	0.937	0.990	56.433	0.032	0.032	0.000	0.000	0.000	0.000
456	A	476	LYS	1	0.957	0.979	53.160	0.039	0.039	0.000	0.000	0.000	0.000
457	A	477	TRP	0	0.001	-0.002	50.187	0.000	0.000	0.000	0.000	0.000	0.000
458	A	478	TRP	0	0.021	-0.007	54.702	0.001	0.001	0.000	0.000	0.000	0.000
459	A	479	GLU	-1	-0.919	-0.961	57.455	-0.032	-0.032	0.000	0.000	0.000	0.000
460	A	480	MET	0	-0.005	-0.003	49.982	0.000	0.000	0.000	0.000	0.000	0.000
461	A	481	LYS	1	0.889	0.958	54.385	0.021	0.021	0.000	0.000	0.000	0.000
462	A	482	ARG	1	0.845	0.921	56.886	0.022	0.022	0.000	0.000	0.000	0.000
463	A	483	GLU	-1	-0.958	-0.980	56.625	-0.034	-0.034	0.000	0.000	0.000	0.000
464	A	484	ILE	0	-0.030	-0.019	52.185	0.000	0.000	0.000	0.000	0.000	0.000
465	A	485	VAL	0	-0.018	-0.020	54.311	0.001	0.001	0.000	0.000	0.000	0.000
466	A	486	GLY	0	0.105	0.089	56.825	0.002	0.002	0.000	0.000	0.000	0.000
467	A	487	VAL	0	-0.054	-0.034	58.751	0.002	0.002	0.000	0.000	0.000	0.000
468	A	488	VAL	0	-0.022	-0.019	60.733	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	489	GLU	-1	-0.792	-0.878	61.695	-0.018	-0.018	0.000	0.000	0.000	0.000
470	A	490	PRO	0	-0.003	-0.011	63.232	0.000	0.000	0.000	0.000	0.000	0.000
471	A	491	VAL	0	-0.008	-0.010	65.078	0.000	0.000	0.000	0.000	0.000	0.000
472	A	492	PRO	0	-0.015	0.007	64.567	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	493	HIS	1	0.744	0.822	59.718	0.016	0.016	0.000	0.000	0.000	0.000
474	A	494	ASP	-1	-0.818	-0.912	61.663	-0.019	-0.019	0.000	0.000	0.000	0.000
475	A	495	GLU	-1	-0.822	-0.945	56.524	-0.027	-0.027	0.000	0.000	0.000	0.000
476	A	496	THR	0	-0.044	-0.012	57.086	0.000	0.000	0.000	0.000	0.000	0.000
477	A	497	TYR	0	-0.109	-0.074	57.404	0.001	0.001	0.000	0.000	0.000	0.000
478	A	498	CYS	0	-0.008	-0.026	51.394	-0.003	-0.003	0.000	0.000	0.000	0.000
479	A	499	ASP	-1	-0.679	-0.822	53.236	-0.016	-0.016	0.000	0.000	0.000	0.000
480	A	500	PRO	0	-0.014	0.026	49.678	0.002	0.002	0.000	0.000	0.000	0.000
481	A	501	ALA	0	0.032	-0.001	49.135	0.001	0.001	0.000	0.000	0.000	0.000
482	A	502	SER	0	-0.020	-0.024	50.142	0.002	0.002	0.000	0.000	0.000	0.000
483	A	503	LEU	0	0.016	0.030	48.568	0.002	0.002	0.000	0.000	0.000	0.000
484	A	504	PHE	0	0.053	0.024	43.612	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	505	HIS	0	0.060	-0.002	42.895	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	506	VAL	0	-0.045	-0.007	43.565	-0.002	-0.002	0.000	0.000	0.000	0.000
487	A	507	SER	0	0.004	0.018	44.902	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	508	ASN	0	-0.028	-0.015	42.783	0.004	0.004	0.000	0.000	0.000	0.000
489	A	509	ASP	-1	-0.799	-0.876	37.953	-0.026	-0.026	0.000	0.000	0.000	0.000
490	A	510	TYR	0	0.029	0.032	37.955	0.000	0.000	0.000	0.000	0.000	0.000
491	A	511	SER	0	0.000	0.011	37.321	0.001	0.001	0.000	0.000	0.000	0.000
492	A	512	PHE	0	-0.022	-0.052	39.717	0.004	0.004	0.000	0.000	0.000	0.000
493	A	513	ILE	0	0.011	-0.001	39.345	0.002	0.002	0.000	0.000	0.000	0.000
494	A	514	ARG	1	0.973	1.006	36.216	0.018	0.018	0.000	0.000	0.000	0.000
495	A	515	TYR	0	0.013	0.019	40.074	0.001	0.001	0.000	0.000	0.000	0.000
496	A	516	TYR	0	-0.006	-0.037	43.425	0.003	0.003	0.000	0.000	0.000	0.000
497	A	517	THR	0	0.009	-0.017	38.824	0.002	0.002	0.000	0.000	0.000	0.000
498	A	518	ARG	1	0.917	0.970	40.668	0.010	0.010	0.000	0.000	0.000	0.000
499	A	519	THR	0	-0.064	-0.038	41.644	0.003	0.003	0.000	0.000	0.000	0.000
500	A	520	LEU	0	0.009	-0.008	43.607	0.001	0.001	0.000	0.000	0.000	0.000
501	A	521	TYR	0	-0.003	0.007	37.076	0.000	0.000	0.000	0.000	0.000	0.000
502	A	522	GLN	0	0.042	0.028	41.781	0.001	0.001	0.000	0.000	0.000	0.000
503	A	523	PHE	0	0.010	-0.007	43.936	0.002	0.002	0.000	0.000	0.000	0.000
504	A	524	GLN	0	0.013	0.001	41.249	0.001	0.001	0.000	0.000	0.000	0.000
505	A	525	PHE	0	0.005	-0.001	37.348	0.001	0.001	0.000	0.000	0.000	0.000
506	A	526	GLN	0	0.048	0.027	42.929	0.003	0.003	0.000	0.000	0.000	0.000
507	A	527	GLU	-1	-0.954	-0.983	46.502	-0.022	-0.022	0.000	0.000	0.000	0.000
508	A	528	ALA	0	-0.015	-0.002	42.660	0.001	0.001	0.000	0.000	0.000	0.000
509	A	529	LEU	0	-0.003	-0.015	41.192	0.001	0.001	0.000	0.000	0.000	0.000
510	A	542	CYS	0	-0.093	-0.035	45.051	0.004	0.004	0.000	0.000	0.000	0.000
511	A	531	GLN	0	-0.018	-0.004	47.087	0.000	0.000	0.000	0.000	0.000	0.000
512	A	532	ALA	0	-0.087	-0.036	44.419	0.001	0.001	0.000	0.000	0.000	0.000
513	A	533	ALA	0	-0.023	-0.007	46.465	0.002	0.002	0.000	0.000	0.000	0.000
514	A	534	LYS	1	0.871	0.935	49.008	0.005	0.005	0.000	0.000	0.000	0.000
515	A	535	HIS	0	-0.011	0.001	51.588	0.001	0.001	0.000	0.000	0.000	0.000
516	A	536	GLU	-1	-0.953	-0.973	53.607	-0.007	-0.007	0.000	0.000	0.000	0.000
517	A	537	GLY	0	-0.047	-0.017	56.667	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	538	PRO	0	0.014	-0.008	56.816	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	539	LEU	0	0.057	0.034	49.946	0.002	0.002	0.000	0.000	0.000	0.000
520	A	540	HIS	0	-0.005	-0.015	53.643	0.000	0.000	0.000	0.000	0.000	0.000
521	A	541	LYS	1	0.897	0.960	55.304	0.004	0.004	0.000	0.000	0.000	0.000
522	A	543	ASP	-1	-0.771	-0.899	52.026	0.010	0.010	0.000	0.000	0.000	0.000
523	A	544	ILE	0	-0.021	-0.009	45.418	0.000	0.000	0.000	0.000	0.000	0.000
524	A	545	SER	0	0.015	-0.021	48.408	0.003	0.003	0.000	0.000	0.000	0.000
525	A	546	ASN	0	-0.071	-0.026	49.580	0.000	0.000	0.000	0.000	0.000	0.000
526	A	547	SER	0	0.023	0.020	47.418	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	548	THR	0	0.030	0.005	44.003	0.000	0.000	0.000	0.000	0.000	0.000
528	A	549	GLU	-1	-0.956	-0.974	42.830	0.011	0.011	0.000	0.000	0.000	0.000
529	A	550	ALA	0	0.008	0.005	42.358	-0.002	-0.002	0.000	0.000	0.000	0.000
530	A	551	GLY	0	0.061	0.033	41.732	-0.001	-0.001	0.000	0.000	0.000	0.000
531	A	552	GLN	0	-0.014	-0.010	37.081	0.003	0.003	0.000	0.000	0.000	0.000
532	A	553	LYS	1	0.838	0.927	37.478	0.013	0.013	0.000	0.000	0.000	0.000
533	A	554	LEU	0	0.046	0.021	37.582	-0.004	-0.004	0.000	0.000	0.000	0.000
534	A	555	PHE	0	0.047	0.016	32.503	0.000	0.000	0.000	0.000	0.000	0.000
535	A	556	ASN	0	-0.054	-0.041	33.128	0.007	0.007	0.000	0.000	0.000	0.000
536	A	557	MET	0	-0.047	0.000	32.001	-0.003	-0.003	0.000	0.000	0.000	0.000
537	A	558	LEU	0	0.030	0.004	31.783	0.000	0.000	0.000	0.000	0.000	0.000
538	A	559	ARG	1	0.936	0.972	26.789	-0.040	-0.040	0.000	0.000	0.000	0.000
539	A	560	LEU	0	-0.068	-0.024	27.104	0.008	0.008	0.000	0.000	0.000	0.000
540	A	561	GLY	0	0.033	0.033	26.169	0.001	0.001	0.000	0.000	0.000	0.000
541	A	562	LYS	1	0.934	0.977	24.996	0.049	0.049	0.000	0.000	0.000	0.000
542	A	563	SER	0	-0.023	-0.027	22.359	-0.009	-0.009	0.000	0.000	0.000	0.000
543	A	564	GLU	-1	-0.976	-0.979	23.016	-0.094	-0.094	0.000	0.000	0.000	0.000
544	A	565	PRO	0	-0.004	-0.005	25.115	0.006	0.006	0.000	0.000	0.000	0.000
545	A	566	TRP	0	0.029	-0.001	27.682	0.013	0.013	0.000	0.000	0.000	0.000
546	A	567	THR	0	-0.023	-0.001	31.084	0.007	0.007	0.000	0.000	0.000	0.000
547	A	568	LEU	0	0.043	0.025	27.542	0.006	0.006	0.000	0.000	0.000	0.000
548	A	569	ALA	0	0.019	0.007	30.490	0.008	0.008	0.000	0.000	0.000	0.000
549	A	570	LEU	0	-0.002	-0.009	32.072	0.008	0.008	0.000	0.000	0.000	0.000
550	A	571	GLU	-1	-0.875	-0.929	34.015	-0.065	-0.065	0.000	0.000	0.000	0.000
551	A	572	ASN	0	-0.033	-0.013	30.690	-0.001	-0.001	0.000	0.000	0.000	0.000
552	A	573	VAL	0	-0.057	-0.009	35.025	0.005	0.005	0.000	0.000	0.000	0.000
553	A	574	VAL	0	-0.042	-0.047	38.184	0.003	0.003	0.000	0.000	0.000	0.000
554	A	575	GLY	0	-0.029	0.005	38.794	0.000	0.000	0.000	0.000	0.000	0.000
555	A	576	ALA	0	-0.045	-0.028	39.024	-0.004	-0.004	0.000	0.000	0.000	0.000
556	A	577	LYS	1	0.887	0.955	34.053	0.094	0.094	0.000	0.000	0.000	0.000
557	A	578	ASN	0	0.023	0.000	35.973	-0.001	-0.001	0.000	0.000	0.000	0.000
558	A	579	MET	0	-0.029	-0.003	38.549	0.004	0.004	0.000	0.000	0.000	0.000
559	A	580	ASN	0	0.008	-0.010	41.099	-0.002	-0.002	0.000	0.000	0.000	0.000
560	A	581	VAL	0	0.108	0.046	44.626	0.003	0.003	0.000	0.000	0.000	0.000
561	A	582	ARG	1	0.932	0.978	48.005	0.033	0.033	0.000	0.000	0.000	0.000
562	A	583	PRO	0	0.018	0.016	46.030	0.002	0.002	0.000	0.000	0.000	0.000
563	A	584	LEU	0	0.029	0.027	49.074	0.002	0.002	0.000	0.000	0.000	0.000
564	A	585	LEU	0	-0.001	-0.012	50.652	0.002	0.002	0.000	0.000	0.000	0.000
565	A	586	ASN	0	0.010	-0.007	52.610	0.001	0.001	0.000	0.000	0.000	0.000
566	A	587	TYR	0	-0.051	-0.010	52.166	0.002	0.002	0.000	0.000	0.000	0.000
567	A	588	PHE	0	-0.003	-0.012	52.924	0.002	0.002	0.000	0.000	0.000	0.000
568	A	589	GLU	-1	-0.893	-0.931	56.805	-0.020	-0.020	0.000	0.000	0.000	0.000
569	A	590	PRO	0	-0.020	-0.022	58.936	0.000	0.000	0.000	0.000	0.000	0.000
570	A	591	LEU	0	0.034	0.017	59.714	0.000	0.000	0.000	0.000	0.000	0.000
571	A	592	PHE	0	0.026	0.030	59.609	0.000	0.000	0.000	0.000	0.000	0.000
572	A	593	THR	0	-0.063	-0.046	61.690	0.000	0.000	0.000	0.000	0.000	0.000
573	A	594	TRP	0	0.031	0.019	64.779	0.000	0.000	0.000	0.000	0.000	0.000
574	A	595	LEU	0	-0.009	-0.013	61.854	0.000	0.000	0.000	0.000	0.000	0.000
575	A	596	LYS	1	0.890	0.960	63.001	0.020	0.020	0.000	0.000	0.000	0.000
576	A	597	ASP	-1	-0.980	-0.974	66.964	-0.012	-0.012	0.000	0.000	0.000	0.000
577	A	598	GLN	0	-0.021	-0.027	68.830	0.000	0.000	0.000	0.000	0.000	0.000
578	A	599	ASN	0	-0.064	-0.025	66.237	0.001	0.001	0.000	0.000	0.000	0.000
579	A	600	LYS	1	0.925	0.978	70.281	0.011	0.011	0.000	0.000	0.000	0.000
580	A	601	ASN	0	-0.083	-0.047	72.733	-0.001	-0.001	0.000	0.000	0.000	0.000
581	A	602	SER	0	0.005	0.003	70.914	0.001	0.001	0.000	0.000	0.000	0.000
582	A	603	PHE	0	-0.023	0.002	67.934	-0.001	-0.001	0.000	0.000	0.000	0.000
583	A	604	VAL	0	0.025	0.006	64.532	0.001	0.001	0.000	0.000	0.000	0.000
584	A	605	GLY	0	0.089	0.065	63.855	-0.001	-0.001	0.000	0.000	0.000	0.000
585	A	606	TRP	0	-0.052	-0.040	59.005	0.002	0.002	0.000	0.000	0.000	0.000
586	A	607	SER	0	-0.038	0.000	64.904	-0.001	-0.001	0.000	0.000	0.000	0.000
587	A	608	THR	0	0.044	-0.001	61.735	0.001	0.001	0.000	0.000	0.000	0.000
588	A	609	ASP	-1	-0.889	-0.941	64.473	-0.024	-0.024	0.000	0.000	0.000	0.000
589	A	610	TRP	0	-0.054	-0.025	67.407	0.001	0.001	0.000	0.000	0.000	0.000
590	A	611	SER	0	0.022	-0.002	67.616	-0.001	-0.001	0.000	0.000	0.000	0.000
591	A	612	PRO	0	-0.047	-0.004	67.777	0.000	0.000	0.000	0.000	0.000	0.000
592	A	613	TYR	0	-0.046	-0.017	65.423	0.001	0.001	0.000	0.000	0.000	0.000
593	A	614	ALA	0	-0.003	-0.003	71.894	-0.001	-0.001	0.000	0.000	0.000	0.000
594	E	334	ASN	0	-0.034	-0.028	52.447	-0.002	-0.002	0.000	0.000	0.000	0.000
595	E	335	LEU	0	0.020	0.008	49.452	0.002	0.002	0.000	0.000	0.000	0.000
596	E	361	CYS	0	-0.023	0.022	45.756	0.002	0.002	0.000	0.000	0.000	0.000
597	E	337	PRO	0	0.037	0.031	44.792	-0.002	-0.002	0.000	0.000	0.000	0.000
598	E	338	PHE	0	0.065	0.013	42.128	0.006	0.006	0.000	0.000	0.000	0.000
599	E	339	GLY	0	0.020	0.002	42.900	0.004	0.004	0.000	0.000	0.000	0.000
600	E	340	GLU	-1	-0.940	-0.979	42.691	0.120	0.120	0.000	0.000	0.000	0.000
601	E	341	VAL	0	-0.019	-0.009	38.172	0.005	0.005	0.000	0.000	0.000	0.000
602	E	342	PHE	0	-0.012	-0.009	38.944	0.006	0.006	0.000	0.000	0.000	0.000
603	E	343	ASN	0	-0.055	-0.023	40.913	0.003	0.003	0.000	0.000	0.000	0.000
604	E	344	ALA	0	0.017	0.021	39.054	-0.003	-0.003	0.000	0.000	0.000	0.000
605	E	345	THR	0	0.023	0.004	40.586	0.000	0.000	0.000	0.000	0.000	0.000
606	E	346	LYS	1	0.836	0.911	32.651	-0.191	-0.191	0.000	0.000	0.000	0.000
607	E	347	PHE	0	0.053	0.032	33.442	0.000	0.000	0.000	0.000	0.000	0.000
608	E	348	PRO	0	0.007	0.019	29.865	0.002	0.002	0.000	0.000	0.000	0.000
609	E	349	SER	0	0.017	0.000	25.775	-0.003	-0.003	0.000	0.000	0.000	0.000
610	E	350	VAL	0	-0.003	0.007	23.294	0.006	0.006	0.000	0.000	0.000	0.000
611	E	351	TYR	0	0.012	0.002	21.083	-0.002	-0.002	0.000	0.000	0.000	0.000
612	E	352	ALA	0	-0.079	-0.029	22.913	0.015	0.015	0.000	0.000	0.000	0.000
613	E	353	TRP	0	-0.066	-0.017	24.387	-0.048	-0.048	0.000	0.000	0.000	0.000
614	E	354	GLU	-1	-0.939	-0.970	28.130	0.221	0.221	0.000	0.000	0.000	0.000
615	E	355	ARG	1	0.862	0.948	31.096	-0.220	-0.220	0.000	0.000	0.000	0.000
616	E	356	LYS	1	0.953	0.988	33.117	-0.143	-0.143	0.000	0.000	0.000	0.000
617	E	357	LYS	1	0.928	0.966	36.901	-0.142	-0.142	0.000	0.000	0.000	0.000
618	E	358	ILE	0	-0.008	0.001	38.865	-0.005	-0.005	0.000	0.000	0.000	0.000
619	E	359	SER	0	-0.010	-0.022	42.231	0.000	0.000	0.000	0.000	0.000	0.000
620	E	360	ASN	0	0.003	-0.015	44.648	-0.002	-0.002	0.000	0.000	0.000	0.000
621	E	362	VAL	0	-0.015	0.007	49.394	0.000	0.000	0.000	0.000	0.000	0.000
622	E	363	ALA	0	0.090	-0.001	46.879	0.002	0.002	0.000	0.000	0.000	0.000
623	E	364	ASP	-1	-0.819	-0.861	48.915	0.077	0.077	0.000	0.000	0.000	0.000
624	E	365	TYR	0	0.063	0.018	44.077	0.006	0.006	0.000	0.000	0.000	0.000
625	E	366	SER	0	-0.057	-0.070	47.759	0.001	0.001	0.000	0.000	0.000	0.000
626	E	367	VAL	0	-0.031	-0.007	47.418	0.000	0.000	0.000	0.000	0.000	0.000
627	E	368	LEU	0	-0.018	-0.008	42.720	0.002	0.002	0.000	0.000	0.000	0.000
628	E	369	TYR	0	0.006	-0.002	46.258	0.000	0.000	0.000	0.000	0.000	0.000
629	E	370	ASN	0	-0.103	-0.049	47.420	-0.005	-0.005	0.000	0.000	0.000	0.000
630	E	371	SER	0	0.011	-0.003	46.536	-0.001	-0.001	0.000	0.000	0.000	0.000
631	E	372	THR	0	-0.001	0.000	45.850	0.001	0.001	0.000	0.000	0.000	0.000
632	E	373	PHE	0	-0.025	-0.002	42.575	0.000	0.000	0.000	0.000	0.000	0.000
633	E	374	PHE	0	-0.041	-0.017	39.763	0.005	0.005	0.000	0.000	0.000	0.000
634	E	375	SER	0	0.013	-0.009	37.094	-0.003	-0.003	0.000	0.000	0.000	0.000
635	E	376	THR	0	-0.004	0.006	34.203	-0.004	-0.004	0.000	0.000	0.000	0.000
636	E	377	PHE	0	-0.028	-0.011	37.584	-0.005	-0.005	0.000	0.000	0.000	0.000
637	E	378	LYS	1	0.939	0.983	35.666	-0.117	-0.117	0.000	0.000	0.000	0.000
638	E	432	CYS	0	-0.123	-0.038	36.983	-0.001	-0.001	0.000	0.000	0.000	0.000
639	E	380	TYR	0	0.023	-0.014	32.988	-0.005	-0.005	0.000	0.000	0.000	0.000
640	E	381	GLY	0	0.045	0.024	37.372	0.001	0.001	0.000	0.000	0.000	0.000
641	E	382	VAL	0	-0.001	0.003	38.902	-0.006	-0.006	0.000	0.000	0.000	0.000
642	E	383	SER	0	-0.027	-0.023	42.075	0.000	0.000	0.000	0.000	0.000	0.000
643	E	384	ALA	0	0.039	0.009	42.802	0.002	0.002	0.000	0.000	0.000	0.000
644	E	385	THR	0	0.015	0.004	44.116	0.001	0.001	0.000	0.000	0.000	0.000
645	E	386	LYS	1	0.913	0.941	47.729	-0.067	-0.067	0.000	0.000	0.000	0.000
646	E	387	LEU	0	0.062	0.040	42.697	0.000	0.000	0.000	0.000	0.000	0.000
647	E	388	ASN	0	0.035	0.018	47.168	0.004	0.004	0.000	0.000	0.000	0.000
648	E	389	ASP	-1	-0.988	-0.972	50.306	0.071	0.071	0.000	0.000	0.000	0.000
649	E	390	LEU	0	-0.010	-0.003	45.755	-0.001	-0.001	0.000	0.000	0.000	0.000
650	E	525	CYS	0	-0.079	-0.030	47.632	0.000	0.000	0.000	0.000	0.000	0.000
651	E	392	PHE	0	0.049	0.014	42.714	0.001	0.001	0.000	0.000	0.000	0.000
652	E	393	SER	0	0.051	0.032	41.609	-0.003	-0.003	0.000	0.000	0.000	0.000
653	E	394	ASN	0	-0.022	0.017	40.545	0.000	0.000	0.000	0.000	0.000	0.000
654	E	395	VAL	0	0.026	0.027	39.848	0.002	0.002	0.000	0.000	0.000	0.000
655	E	396	TYR	0	-0.061	-0.041	35.048	0.002	0.002	0.000	0.000	0.000	0.000
656	E	397	ALA	0	0.024	0.011	36.429	-0.002	-0.002	0.000	0.000	0.000	0.000
657	E	398	ASP	-1	-0.759	-0.863	30.874	0.222	0.222	0.000	0.000	0.000	0.000
658	E	399	SER	0	-0.028	-0.002	32.406	-0.010	-0.010	0.000	0.000	0.000	0.000
659	E	400	PHE	0	0.016	-0.010	28.509	0.019	0.019	0.000	0.000	0.000	0.000
660	E	401	VAL	0	0.030	0.018	29.375	-0.017	-0.017	0.000	0.000	0.000	0.000
661	E	402	VAL	0	-0.035	-0.018	25.699	0.024	0.024	0.000	0.000	0.000	0.000
662	E	403	LYS	1	0.991	1.014	22.978	-0.265	-0.265	0.000	0.000	0.000	0.000
663	E	404	GLY	0	0.038	0.022	28.359	0.005	0.005	0.000	0.000	0.000	0.000
664	E	405	ASP	-1	-0.878	-0.951	26.647	0.152	0.152	0.000	0.000	0.000	0.000
665	E	406	ASP	-1	-0.911	-0.938	23.937	0.291	0.291	0.000	0.000	0.000	0.000
666	E	407	VAL	0	-0.019	-0.006	26.222	0.011	0.011	0.000	0.000	0.000	0.000
667	E	408	ARG	1	0.973	0.993	22.116	-0.217	-0.217	0.000	0.000	0.000	0.000
668	E	409	GLN	0	-0.011	-0.014	21.567	0.024	0.024	0.000	0.000	0.000	0.000
669	E	410	ILE	0	-0.033	-0.002	25.865	0.017	0.017	0.000	0.000	0.000	0.000
670	E	411	ALA	0	0.028	-0.011	27.614	-0.021	-0.021	0.000	0.000	0.000	0.000
671	E	412	PRO	0	-0.014	0.007	27.385	0.020	0.020	0.000	0.000	0.000	0.000
672	E	413	GLY	0	0.012	-0.004	25.339	-0.010	-0.010	0.000	0.000	0.000	0.000
673	E	414	GLN	0	-0.087	-0.021	24.138	-0.008	-0.008	0.000	0.000	0.000	0.000
674	E	415	THR	0	0.005	-0.025	18.191	0.008	0.008	0.000	0.000	0.000	0.000
675	E	416	GLY	0	-0.011	0.018	18.479	0.013	0.013	0.000	0.000	0.000	0.000
676	E	417	VAL	0	0.119	0.059	15.687	0.025	0.025	0.000	0.000	0.000	0.000
677	E	418	ILE	0	-0.042	-0.017	18.051	0.040	0.040	0.000	0.000	0.000	0.000
678	E	419	ALA	0	0.000	-0.010	21.259	0.015	0.015	0.000	0.000	0.000	0.000
679	E	420	ASP	-1	-0.863	-0.924	16.349	0.494	0.494	0.000	0.000	0.000	0.000
680	E	421	TYR	0	-0.064	-0.045	11.776	0.088	0.088	0.000	0.000	0.000	0.000
681	E	422	ASN	0	-0.063	-0.028	17.448	-0.006	-0.006	0.000	0.000	0.000	0.000
682	E	423	TYR	0	-0.017	-0.045	20.972	-0.026	-0.026	0.000	0.000	0.000	0.000
683	E	424	LYS	1	0.971	1.020	21.483	-0.328	-0.328	0.000	0.000	0.000	0.000
684	E	425	LEU	0	-0.023	-0.009	23.851	-0.013	-0.013	0.000	0.000	0.000	0.000
685	E	426	PRO	0	-0.056	-0.030	26.502	0.011	0.011	0.000	0.000	0.000	0.000
686	E	427	ASP	-1	-0.866	-0.950	26.632	0.206	0.206	0.000	0.000	0.000	0.000
687	E	428	ASP	-1	-0.969	-0.978	29.342	0.162	0.162	0.000	0.000	0.000	0.000
688	E	429	PHE	0	-0.046	-0.013	31.097	-0.004	-0.004	0.000	0.000	0.000	0.000
689	E	430	MET	0	0.003	-0.001	32.990	-0.012	-0.012	0.000	0.000	0.000	0.000
690	E	431	GLY	0	0.037	0.004	36.443	0.002	0.002	0.000	0.000	0.000	0.000
691	E	433	VAL	0	0.023	0.022	32.062	0.006	0.006	0.000	0.000	0.000	0.000
692	E	434	LEU	0	-0.022	-0.015	35.167	-0.010	-0.010	0.000	0.000	0.000	0.000
693	E	435	ALA	0	0.052	0.019	34.078	0.010	0.010	0.000	0.000	0.000	0.000
694	E	436	TRP	0	0.027	0.019	36.030	-0.008	-0.008	0.000	0.000	0.000	0.000
695	E	437	ASN	0	0.014	0.015	36.231	0.005	0.005	0.000	0.000	0.000	0.000
696	E	438	THR	0	-0.015	-0.021	35.863	-0.006	-0.006	0.000	0.000	0.000	0.000
697	E	439	ARG	1	0.973	0.999	36.755	-0.094	-0.094	0.000	0.000	0.000	0.000
698	E	440	ASN	0	-0.005	-0.011	37.758	0.005	0.005	0.000	0.000	0.000	0.000
699	E	441	ILE	0	-0.020	-0.011	38.514	-0.003	-0.003	0.000	0.000	0.000	0.000
700	E	442	ASP	-1	-0.764	-0.848	34.319	0.166	0.166	0.000	0.000	0.000	0.000
701	E	443	ALA	0	0.001	0.004	34.463	0.012	0.012	0.000	0.000	0.000	0.000
702	E	444	THR	0	-0.018	0.002	35.680	-0.010	-0.010	0.000	0.000	0.000	0.000
703	E	445	SER	0	0.029	-0.001	36.441	0.004	0.004	0.000	0.000	0.000	0.000
704	E	446	THR	0	0.011	0.008	35.364	0.001	0.001	0.000	0.000	0.000	0.000
705	E	447	GLY	0	0.057	0.029	32.903	0.003	0.003	0.000	0.000	0.000	0.000
706	E	448	ASN	0	-0.115	-0.061	32.660	0.009	0.009	0.000	0.000	0.000	0.000
707	E	449	TYR	0	0.020	0.010	26.986	0.005	0.005	0.000	0.000	0.000	0.000
708	E	450	ASN	0	-0.068	-0.035	27.787	0.024	0.024	0.000	0.000	0.000	0.000
709	E	451	TYR	0	-0.070	-0.045	27.775	0.018	0.018	0.000	0.000	0.000	0.000
710	E	452	LYS	1	0.958	0.977	22.749	-0.305	-0.305	0.000	0.000	0.000	0.000
711	E	453	TYR	0	-0.007	0.000	18.819	-0.032	-0.032	0.000	0.000	0.000	0.000
712	E	454	ARG	1	0.859	0.936	15.374	-0.718	-0.718	0.000	0.000	0.000	0.000
713	E	455	LEU	0	-0.005	0.004	13.829	-0.035	-0.035	0.000	0.000	0.000	0.000
714	E	456	PHE	0	0.023	0.007	10.248	0.096	0.096	0.000	0.000	0.000	0.000
715	E	457	ARG	1	0.873	0.918	10.956	-0.926	-0.926	0.000	0.000	0.000	0.000
716	E	458	LYS	1	1.008	1.024	8.168	-1.747	-1.747	0.000	0.000	0.000	0.000
717	E	459	SER	0	-0.082	-0.037	9.940	-0.359	-0.359	0.000	0.000	0.000	0.000
718	E	460	ASN	0	0.086	0.023	12.640	0.078	0.078	0.000	0.000	0.000	0.000
719	E	461	LEU	0	-0.062	-0.009	15.808	0.005	0.005	0.000	0.000	0.000	0.000
720	E	462	LYS	1	0.935	0.963	18.929	-0.401	-0.401	0.000	0.000	0.000	0.000
721	E	463	PRO	0	0.001	-0.015	21.776	0.004	0.004	0.000	0.000	0.000	0.000
722	E	464	PHE	0	-0.008	-0.008	25.059	-0.009	-0.009	0.000	0.000	0.000	0.000
723	E	465	GLU	-1	-0.857	-0.914	19.993	0.514	0.514	0.000	0.000	0.000	0.000
724	E	466	ARG	1	0.908	0.943	23.119	-0.310	-0.310	0.000	0.000	0.000	0.000
725	E	467	ASP	-1	-0.803	-0.890	17.089	0.712	0.712	0.000	0.000	0.000	0.000
726	E	468	ILE	0	-0.003	-0.015	20.728	-0.011	-0.011	0.000	0.000	0.000	0.000
727	E	469	SER	0	-0.031	0.001	17.399	0.004	0.004	0.000	0.000	0.000	0.000
728	E	470	THR	0	-0.011	-0.026	18.185	0.021	0.021	0.000	0.000	0.000	0.000
729	E	471	GLU	-1	-0.942	-0.967	14.518	0.571	0.571	0.000	0.000	0.000	0.000
730	E	472	ILE	0	-0.045	-0.017	12.095	0.091	0.091	0.000	0.000	0.000	0.000
731	E	473	TYR	0	-0.025	-0.005	6.170	0.012	0.012	0.000	0.000	0.000	0.000
732	E	474	GLN	0	0.001	-0.017	5.419	-0.452	-0.452	0.000	0.000	0.000	0.000
733	E	475	ALA	0	-0.038	-0.013	4.637	0.674	0.774	-0.001	-0.014	-0.085	0.000
734	E	476	GLY	0	0.037	0.016	2.631	6.050	5.275	3.782	-1.022	-1.985	-0.008
735	E	477	SER	0	-0.038	-0.030	3.664	-0.003	0.371	0.002	0.026	-0.402	0.000
736	E	478	THR	0	-0.016	-0.006	5.086	-0.171	-0.126	-0.001	-0.002	-0.042	0.000
737	E	479	PRO	0	-0.016	-0.002	8.132	0.295	0.295	0.000	0.000	0.000	0.000
738	E	488	CYS	0	0.036	0.026	7.840	0.539	0.539	0.000	0.000	0.000	0.000
739	E	481	ASN	0	-0.045	-0.028	11.824	-0.072	-0.072	0.000	0.000	0.000	0.000
740	E	482	GLY	0	-0.001	0.000	14.618	-0.065	-0.065	0.000	0.000	0.000	0.000
741	E	483	VAL	0	-0.030	-0.008	15.972	-0.024	-0.024	0.000	0.000	0.000	0.000
742	E	484	GLU	-1	-0.949	-0.969	14.683	0.523	0.523	0.000	0.000	0.000	0.000
743	E	485	GLY	0	0.019	-0.006	13.647	-0.094	-0.094	0.000	0.000	0.000	0.000
744	E	486	PHE	0	0.023	0.015	8.803	0.147	0.147	0.000	0.000	0.000	0.000
745	E	487	ASN	0	-0.009	0.007	5.871	0.257	0.257	0.000	0.000	0.000	0.000
746	E	489	TYR	0	0.097	0.046	8.097	-0.289	-0.289	0.000	0.000	0.000	0.000
747	E	490	PHE	0	0.067	0.018	12.364	0.102	0.102	0.000	0.000	0.000	0.000
748	E	491	PRO	0	-0.022	0.001	13.563	-0.010	-0.010	0.000	0.000	0.000	0.000
749	E	492	LEU	0	-0.065	-0.028	14.806	-0.032	-0.032	0.000	0.000	0.000	0.000
750	E	493	GLN	0	0.058	0.028	18.425	0.041	0.041	0.000	0.000	0.000	0.000
751	E	494	SER	0	-0.015	-0.014	20.241	-0.008	-0.008	0.000	0.000	0.000	0.000
752	E	495	TYR	0	-0.020	-0.019	23.985	0.000	0.000	0.000	0.000	0.000	0.000
753	E	496	GLY	0	0.022	0.008	26.033	-0.006	-0.006	0.000	0.000	0.000	0.000
754	E	497	PHE	0	0.002	0.008	28.441	-0.007	-0.007	0.000	0.000	0.000	0.000
755	E	498	GLN	0	0.070	0.072	31.654	0.002	0.002	0.000	0.000	0.000	0.000
756	E	499	PRO	0	-0.049	-0.035	34.577	0.001	0.001	0.000	0.000	0.000	0.000
757	E	500	THR	0	0.039	0.031	36.383	0.000	0.000	0.000	0.000	0.000	0.000
758	E	501	ASN	0	0.020	0.043	31.799	0.007	0.007	0.000	0.000	0.000	0.000
759	E	502	GLY	0	0.113	0.066	32.847	-0.005	-0.005	0.000	0.000	0.000	0.000
760	E	503	VAL	0	0.005	-0.020	33.211	0.009	0.009	0.000	0.000	0.000	0.000
761	E	504	GLY	0	0.049	0.032	30.581	0.007	0.007	0.000	0.000	0.000	0.000
762	E	505	TYR	0	-0.014	-0.014	24.594	0.017	0.017	0.000	0.000	0.000	0.000
763	E	506	GLN	0	-0.061	-0.028	29.867	0.005	0.005	0.000	0.000	0.000	0.000
764	E	507	PRO	0	-0.028	-0.006	31.475	0.008	0.008	0.000	0.000	0.000	0.000
765	E	508	TYR	0	0.041	0.014	31.858	-0.016	-0.016	0.000	0.000	0.000	0.000
766	E	509	ARG	1	0.768	0.894	32.309	-0.136	-0.136	0.000	0.000	0.000	0.000
767	E	510	VAL	0	0.005	-0.006	30.966	-0.010	-0.010	0.000	0.000	0.000	0.000
768	E	511	VAL	0	-0.001	-0.010	33.441	0.008	0.008	0.000	0.000	0.000	0.000
769	E	512	VAL	0	-0.019	-0.005	30.976	-0.008	-0.008	0.000	0.000	0.000	0.000
770	E	513	LEU	0	-0.012	0.000	34.196	0.002	0.002	0.000	0.000	0.000	0.000
771	E	514	SER	0	0.021	-0.001	34.216	0.001	0.001	0.000	0.000	0.000	0.000
772	E	515	PHE	0	-0.011	-0.005	36.251	-0.003	-0.003	0.000	0.000	0.000	0.000
773	E	516	GLU	-1	-0.889	-0.935	36.675	0.156	0.156	0.000	0.000	0.000	0.000
774	E	517	LEU	0	0.016	-0.008	38.911	-0.008	-0.008	0.000	0.000	0.000	0.000
775	E	518	LEU	0	-0.013	0.001	39.091	0.002	0.002	0.000	0.000	0.000	0.000
776	E	519	ASN	0	-0.023	-0.008	42.491	-0.004	-0.004	0.000	0.000	0.000	0.000
777	E	520	ALA	0	-0.020	-0.009	45.040	-0.004	-0.004	0.000	0.000	0.000	0.000
778	E	521	PRO	0	-0.027	-0.029	46.703	-0.001	-0.001	0.000	0.000	0.000	0.000
779	E	522	ALA	0	0.043	0.036	46.946	0.005	0.005	0.000	0.000	0.000	0.000
780	E	523	THR	0	-0.152	-0.134	45.681	-0.003	-0.003	0.000	0.000	0.000	0.000
781	E	524	VAL	0	0.032	0.015	44.721	-0.002	-0.002	0.000	0.000	0.000	0.000
782	E	526	GLY	0	-0.020	-0.001	49.538	0.002	0.002	0.000	0.000	0.000	0.000
783	E	527	PRO	0	0.026	0.028	51.668	0.000	0.000	0.000	0.000	0.000	0.000
784	A	801	HOH	0	0.038	0.036	36.162	-0.001	-0.001	0.000	0.000	0.000	0.000
785	A	802	HOH	0	0.020	0.011	17.781	0.018	0.018	0.000	0.000	0.000	0.000
786	A	803	HOH	0	-0.006	-0.049	43.712	-0.001	-0.001	0.000	0.000	0.000	0.000
787	A	804	HOH	0	-0.039	-0.058	40.094	-0.001	-0.001	0.000	0.000	0.000	0.000
788	A	805	HOH	0	-0.020	-0.030	60.433	0.000	0.000	0.000	0.000	0.000	0.000
789	A	806	HOH	0	-0.004	-0.014	56.660	0.000	0.000	0.000	0.000	0.000	0.000
790	A	807	HOH	0	0.056	0.021	53.702	0.000	0.000	0.000	0.000	0.000	0.000
791	A	808	HOH	0	0.043	0.018	46.074	-0.001	-0.001	0.000	0.000	0.000	0.000
792	A	809	HOH	0	0.023	0.010	54.113	0.000	0.000	0.000	0.000	0.000	0.000
793	A	810	HOH	0	-0.005	-0.001	21.280	-0.017	-0.017	0.000	0.000	0.000	0.000
794	A	811	HOH	0	-0.026	-0.008	65.570	0.000	0.000	0.000	0.000	0.000	0.000
795	A	812	HOH	0	-0.012	-0.003	46.762	-0.001	-0.001	0.000	0.000	0.000	0.000
796	A	813	HOH	0	-0.015	-0.006	28.001	0.004	0.004	0.000	0.000	0.000	0.000
797	E	701	HOH	0	-0.041	-0.082	31.007	0.002	0.002	0.000	0.000	0.000	0.000
798	E	702	HOH	0	-0.061	-0.062	21.423	0.002	0.002	0.000	0.000	0.000	0.000
799	E	703	HOH	0	-0.003	-0.021	25.748	-0.006	-0.006	0.000	0.000	0.000	0.000
800	E	704	HOH	0	-0.008	-0.002	54.219	-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 )