FMO DATABASE

FMODB ID: 7J1ZK

Calculation Name: 5RMF-A-Xray89

Preferred Name:

Target Type:

Ligand Name: (2,6-difluorophenyl)(pyrrolidin-1-yl)methanone

ligand 3-letter code: NX7

PDB ID: 5RMF

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-02-01

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	766
LigandCharge	CYM=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13380311.811317
FMO2-HF: Nuclear repulsion	13137332.397737
FMO2-HF: Total energy	-242979.41358
FMO2-MP2: Total energy	-243671.227024

3D Structure

Snapshot

Ligand structure

NX7

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.
-33.056	-41.843	31.868	-13.945	-9.143	0.003

Interactive mode: IFIE and PIEDA for fragment #701(A:935:HOH )

Summations of interaction energy for fragment #701(A:935:HOH )

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.
-33.056	-41.843	31.868	-13.945	-9.143	-0.003

Interaction energy analysis for fragmet #701(A:935:HOH )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.012

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].
1	A	1	ALA	0	-0.009	-0.022	25.798	0.003	0.003	0.000	0.000	0.000	0.000
2	A	2	VAL	0	-0.027	-0.016	26.574	0.001	0.001	0.000	0.000	0.000	0.000
3	A	3	GLY	0	0.030	0.018	23.250	-0.003	-0.003	0.000	0.000	0.000	0.000
4	A	4	ALA	0	-0.030	-0.009	20.992	0.017	0.017	0.000	0.000	0.000	0.000
5	A	5	CYM	-1	-0.809	-0.782	20.133	-0.170	-0.170	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.049	0.005	14.457	0.015	0.015	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.008	-0.019	15.093	0.004	0.004	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.093	-0.082	17.277	0.034	0.034	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.022	-0.014	19.878	0.009	0.009	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.041	-0.020	21.225	0.001	0.001	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.008	-0.005	23.944	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.007	-0.005	24.390	0.011	0.011	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.008	-0.005	26.264	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.020	-0.003	24.946	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.901	0.969	21.468	0.202	0.202	0.000	0.000	0.000	0.000
16	A	16	CYM	-1	-0.808	-0.666	18.880	-0.254	-0.254	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.003	-0.020	20.118	-0.031	-0.031	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.018	-0.015	20.508	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	CYS	0	-0.019	-0.111	15.555	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.016	0.005	12.185	0.028	0.028	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.730	0.853	11.856	0.771	0.771	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.881	0.966	15.209	0.336	0.336	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.009	0.012	15.308	0.019	0.019	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.022	-0.005	17.396	0.029	0.029	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.019	-0.012	17.555	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	26	CYS	0	0.083	0.005	21.165	0.016	0.016	0.000	0.000	0.000	0.000
27	A	27	CYS	0	-0.034	-0.003	24.126	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.835	0.910	25.169	0.038	0.038	0.000	0.000	0.000	0.000
29	A	29	CYS	0	0.032	0.020	20.426	0.015	0.015	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.023	-0.033	21.866	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.027	0.032	23.052	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.781	-0.896	22.221	-0.043	-0.043	0.000	0.000	0.000	0.000
33	A	33	HIS	1	0.770	0.820	17.585	0.225	0.225	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.008	0.024	20.789	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.041	-0.020	23.586	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.040	-0.021	21.200	0.017	0.017	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.034	-0.023	18.013	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.003	0.015	20.792	0.006	0.006	0.000	0.000	0.000	0.000
39	A	39	HIS	0	0.025	-0.002	16.586	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.864	0.933	21.849	0.114	0.114	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.018	0.005	24.349	0.009	0.009	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.019	0.009	23.819	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.033	-0.023	23.431	0.006	0.006	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.051	0.033	26.216	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.014	0.011	28.216	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.028	0.025	31.036	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.000	-0.007	29.176	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.051	-0.036	29.401	0.009	0.009	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.038	0.022	30.696	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	50	CYS	0	-0.041	0.024	33.346	0.008	0.008	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.003	-0.003	36.985	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.022	-0.003	39.153	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.037	0.002	40.960	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.012	0.006	41.077	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.104	-0.060	39.320	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.853	-0.920	35.392	-0.088	-0.088	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.019	-0.020	34.074	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.037	-0.005	29.545	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.809	-0.878	29.006	-0.104	-0.104	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.056	0.017	26.954	0.011	0.011	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.055	-0.067	28.557	0.010	0.010	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.096	-0.032	31.266	0.012	0.012	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.006	-0.002	31.911	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	TYR	0	0.007	-0.010	35.153	0.004	0.004	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.019	0.020	36.732	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.007	-0.014	38.503	0.005	0.005	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.016	0.007	42.209	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.004	-0.015	39.856	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.003	0.014	38.644	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	70	TYR	0	0.018	-0.015	33.995	0.005	0.005	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.011	-0.006	37.545	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	CYS	0	0.016	0.031	37.550	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	LYS	1	1.011	0.983	38.457	0.047	0.047	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.067	-0.057	40.790	0.004	0.004	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.093	0.033	41.490	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.861	0.980	41.270	0.044	0.044	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.045	0.044	43.119	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.012	0.010	45.465	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.002	0.003	45.941	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.021	-0.041	41.414	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.002	0.014	38.313	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.012	0.006	35.990	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.027	-0.003	32.007	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.040	0.003	29.922	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.054	0.020	31.923	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.016	-0.005	32.594	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.024	0.017	29.472	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.024	-0.028	28.216	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.064	0.033	26.654	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.006	-0.011	29.406	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.079	0.043	29.779	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.006	-0.002	30.809	0.008	0.008	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.005	-0.014	29.314	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.900	0.954	30.343	0.057	0.057	0.000	0.000	0.000	0.000
95	A	95	NME	0	0.035	0.039	29.295	0.006	0.006	0.000	0.000	0.000	0.000
96	A	102	ACE	0	0.034	0.005	15.897	0.009	0.009	0.000	0.000	0.000	0.000
97	A	103	VAL	0	-0.022	-0.016	16.904	-0.031	-0.031	0.000	0.000	0.000	0.000
98	A	104	THR	0	0.049	0.017	16.855	-0.040	-0.040	0.000	0.000	0.000	0.000
99	A	105	ASP	-1	-0.815	-0.884	12.094	0.159	0.159	0.000	0.000	0.000	0.000
100	A	106	PHE	0	0.024	-0.003	12.116	-0.055	-0.055	0.000	0.000	0.000	0.000
101	A	107	ASN	0	0.043	0.021	13.266	-0.110	-0.110	0.000	0.000	0.000	0.000
102	A	108	ALA	0	0.023	0.033	12.442	-0.041	-0.041	0.000	0.000	0.000	0.000
103	A	109	ILE	0	0.011	0.014	7.940	-0.067	-0.067	0.000	0.000	0.000	0.000
104	A	110	ALA	0	-0.039	-0.022	10.158	-0.154	-0.154	0.000	0.000	0.000	0.000
105	A	111	THR	0	-0.002	-0.004	13.004	-0.023	-0.023	0.000	0.000	0.000	0.000
106	A	112	CYS	0	-0.036	0.031	9.709	0.024	0.024	0.000	0.000	0.000	0.000
107	A	113	ASP	-1	-0.725	-0.802	11.884	-0.340	-0.340	0.000	0.000	0.000	0.000
108	A	114	TRP	0	-0.016	-0.020	4.690	-0.588	-0.556	-0.001	-0.001	-0.031	0.000
109	A	115	THR	0	0.007	-0.006	8.874	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	116	ASN	0	-0.030	-0.005	10.767	0.106	0.106	0.000	0.000	0.000	0.000
111	A	117	ALA	0	0.059	0.028	8.575	0.027	0.027	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.039	0.021	7.903	0.453	0.453	0.000	0.000	0.000	0.000
113	A	119	ASP	-1	-0.721	-0.827	7.771	0.085	0.085	0.000	0.000	0.000	0.000
114	A	120	TYR	0	0.009	-0.022	2.665	-2.483	-1.062	0.331	-0.831	-0.921	0.009
115	A	121	ILE	0	-0.014	0.007	4.641	1.667	1.708	-0.001	-0.003	-0.037	0.000
116	A	122	LEU	0	0.051	0.037	7.419	0.109	0.109	0.000	0.000	0.000	0.000
117	A	123	ALA	0	-0.041	-0.020	3.316	-0.647	-0.439	0.017	-0.099	-0.126	0.000
118	A	124	ASN	0	-0.025	-0.030	2.411	-5.444	-4.691	0.887	-0.670	-0.970	0.010
119	A	125	THR	0	0.004	0.006	6.170	-0.263	-0.263	0.000	0.000	0.000	0.000
120	A	126	CYS	0	-0.079	-0.002	8.365	-0.203	-0.203	0.000	0.000	0.000	0.000
121	A	127	THR	0	0.031	0.008	10.493	0.057	0.057	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.681	-0.811	10.474	0.211	0.211	0.000	0.000	0.000	0.000
123	A	129	ARG	1	0.905	0.946	10.630	0.036	0.036	0.000	0.000	0.000	0.000
124	A	130	LEU	0	0.001	0.000	9.992	-0.133	-0.133	0.000	0.000	0.000	0.000
125	A	131	LYS	1	0.840	0.936	6.445	-1.058	-1.058	0.000	0.000	0.000	0.000
126	A	132	LEU	0	0.013	0.014	6.146	-0.850	-0.850	0.000	0.000	0.000	0.000
127	A	133	PHE	0	0.031	0.017	8.695	-0.248	-0.248	0.000	0.000	0.000	0.000
128	A	134	ALA	0	0.043	0.021	4.960	-0.099	-0.099	0.000	0.000	0.000	0.000
129	A	135	ALA	0	-0.014	0.004	4.452	-0.644	-0.620	-0.001	-0.006	-0.018	0.000
130	A	136	GLU	-1	-0.745	-0.862	5.343	-0.766	-0.750	-0.001	0.000	-0.015	0.000
131	A	137	THR	0	-0.016	-0.013	8.501	0.194	0.194	0.000	0.000	0.000	0.000
132	A	138	LEU	0	-0.033	0.014	3.191	-0.582	-0.110	0.073	-0.243	-0.302	-0.001
133	A	139	LYS	1	0.916	0.975	7.031	1.704	1.704	0.000	0.000	0.000	0.000
134	A	140	ALA	0	-0.014	-0.009	8.618	0.312	0.312	0.000	0.000	0.000	0.000
135	A	141	THR	0	-0.001	-0.005	10.120	0.233	0.233	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.773	-0.854	6.649	-2.482	-2.482	0.000	0.000	0.000	0.000
137	A	143	GLU	-1	-0.771	-0.873	10.901	-0.523	-0.523	0.000	0.000	0.000	0.000
138	A	144	THR	0	-0.016	-0.008	13.947	0.112	0.112	0.000	0.000	0.000	0.000
139	A	145	PHE	0	0.015	0.019	13.893	0.077	0.077	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.781	0.897	14.109	0.655	0.655	0.000	0.000	0.000	0.000
141	A	147	LEU	0	0.023	0.010	17.304	0.050	0.050	0.000	0.000	0.000	0.000
142	A	148	SER	0	-0.011	-0.011	18.184	0.043	0.043	0.000	0.000	0.000	0.000
143	A	149	TYR	0	-0.053	-0.021	16.570	0.050	0.050	0.000	0.000	0.000	0.000
144	A	150	GLY	0	-0.026	0.000	22.107	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	151	ILE	0	-0.005	-0.011	25.289	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	152	ALA	0	-0.017	-0.006	27.627	0.011	0.011	0.000	0.000	0.000	0.000
147	A	153	THR	0	0.037	0.010	29.327	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	154	VAL	0	-0.008	-0.003	32.978	0.005	0.005	0.000	0.000	0.000	0.000
149	A	155	ARG	1	0.917	0.963	34.996	0.070	0.070	0.000	0.000	0.000	0.000
150	A	156	GLU	-1	-0.830	-0.916	37.794	-0.049	-0.049	0.000	0.000	0.000	0.000
151	A	157	VAL	0	-0.026	-0.018	36.974	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	158	LEU	0	-0.038	-0.001	37.750	0.003	0.003	0.000	0.000	0.000	0.000
153	A	159	SER	0	0.046	-0.010	38.353	0.002	0.002	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.805	-0.864	37.925	-0.053	-0.053	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.816	0.882	34.297	0.041	0.041	0.000	0.000	0.000	0.000
156	A	162	GLU	-1	-0.871	-0.927	33.947	-0.046	-0.046	0.000	0.000	0.000	0.000
157	A	163	LEU	0	-0.069	-0.025	32.213	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	164	HIS	0	-0.046	-0.044	34.556	0.001	0.001	0.000	0.000	0.000	0.000
159	A	165	LEU	0	0.006	-0.002	29.166	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	166	SER	0	-0.021	-0.014	33.234	0.008	0.008	0.000	0.000	0.000	0.000
161	A	167	TRP	0	-0.017	-0.013	25.315	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	168	GLU	-1	-0.843	-0.910	28.151	-0.156	-0.156	0.000	0.000	0.000	0.000
163	A	169	VAL	0	0.020	0.001	29.451	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	170	GLY	0	0.006	-0.001	29.918	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	171	LYS	1	0.860	0.944	24.023	0.208	0.208	0.000	0.000	0.000	0.000
166	A	172	PRO	0	-0.004	0.013	21.868	0.015	0.015	0.000	0.000	0.000	0.000
167	A	173	ARG	1	0.938	0.956	24.081	0.109	0.109	0.000	0.000	0.000	0.000
168	A	174	PRO	0	0.002	0.016	20.071	0.003	0.003	0.000	0.000	0.000	0.000
169	A	175	PRO	0	-0.025	-0.020	17.774	0.023	0.023	0.000	0.000	0.000	0.000
170	A	176	LEU	0	-0.009	0.004	20.828	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	177	ASN	0	0.048	0.018	18.039	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.925	0.971	21.032	0.083	0.083	0.000	0.000	0.000	0.000
173	A	179	ASN	0	-0.027	-0.008	15.228	0.008	0.008	0.000	0.000	0.000	0.000
174	A	180	TYR	0	0.006	0.006	14.765	-0.037	-0.037	0.000	0.000	0.000	0.000
175	A	181	VAL	0	0.002	0.021	18.344	0.039	0.039	0.000	0.000	0.000	0.000
176	A	182	PHE	0	-0.021	-0.010	20.069	-0.034	-0.034	0.000	0.000	0.000	0.000
177	A	183	THR	0	-0.009	0.001	22.873	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	184	GLY	0	0.065	0.046	24.874	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	185	TYR	0	-0.075	-0.042	24.980	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	186	NME	0	0.076	0.051	31.342	0.005	0.005	0.000	0.000	0.000	0.000
181	A	193	ACE	0	0.039	0.009	33.870	0.002	0.002	0.000	0.000	0.000	0.000
182	A	194	GLN	0	-0.053	-0.053	28.866	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	195	ILE	0	-0.029	0.017	30.829	0.002	0.002	0.000	0.000	0.000	0.000
184	A	196	GLY	0	0.062	0.038	28.228	0.007	0.007	0.000	0.000	0.000	0.000
185	A	197	GLU	-1	-0.916	-0.973	22.052	-0.237	-0.237	0.000	0.000	0.000	0.000
186	A	198	TYR	0	0.012	0.038	24.970	0.021	0.021	0.000	0.000	0.000	0.000
187	A	199	THR	0	-0.079	-0.019	22.114	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	200	PHE	0	0.011	-0.021	24.586	0.013	0.013	0.000	0.000	0.000	0.000
189	A	201	GLU	-1	-0.848	-0.918	24.838	-0.070	-0.070	0.000	0.000	0.000	0.000
190	A	202	LYS	1	0.873	0.937	27.273	0.065	0.065	0.000	0.000	0.000	0.000
191	A	203	NME	0	0.011	0.020	29.276	0.003	0.003	0.000	0.000	0.000	0.000
192	A	206	ACE	0	-0.009	-0.014	36.792	0.001	0.001	0.000	0.000	0.000	0.000
193	A	207	ASH	0	-0.024	-0.028	34.982	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	208	ALA	0	0.019	0.028	34.657	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	209	VAL	0	-0.044	-0.010	29.178	0.001	0.001	0.000	0.000	0.000	0.000
196	A	210	VAL	0	0.039	0.019	30.194	0.000	0.000	0.000	0.000	0.000	0.000
197	A	211	TYR	0	-0.072	-0.044	29.298	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	212	ARG	1	0.932	0.950	23.984	0.128	0.128	0.000	0.000	0.000	0.000
199	A	213	GLY	0	0.041	-0.005	27.692	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	214	THR	0	-0.124	-0.074	24.771	0.007	0.007	0.000	0.000	0.000	0.000
201	A	215	THR	0	0.045	0.030	28.173	0.004	0.004	0.000	0.000	0.000	0.000
202	A	216	THR	0	0.007	-0.006	31.281	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	217	TYR	0	0.019	0.000	34.243	0.000	0.000	0.000	0.000	0.000	0.000
204	A	218	LYS	1	0.894	0.953	36.077	0.070	0.070	0.000	0.000	0.000	0.000
205	A	219	LEU	0	0.021	0.014	32.807	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	220	ASN	0	-0.037	-0.020	36.905	0.012	0.012	0.000	0.000	0.000	0.000
207	A	221	VAL	0	0.005	0.005	37.022	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	222	GLY	0	-0.005	0.008	37.448	0.002	0.002	0.000	0.000	0.000	0.000
209	A	223	ASP	-1	-0.829	-0.911	33.978	-0.103	-0.103	0.000	0.000	0.000	0.000
210	A	224	TYR	0	-0.052	-0.040	29.046	0.006	0.006	0.000	0.000	0.000	0.000
211	A	225	PHE	0	-0.014	-0.014	26.579	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	226	VAL	0	0.023	-0.005	23.528	0.001	0.001	0.000	0.000	0.000	0.000
213	A	227	LEU	0	-0.003	0.011	18.366	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	228	THR	0	0.019	-0.014	19.626	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	229	SER	0	-0.064	-0.035	16.458	-0.034	-0.034	0.000	0.000	0.000	0.000
216	A	230	HIS	0	-0.008	-0.008	15.894	0.027	0.027	0.000	0.000	0.000	0.000
217	A	231	THR	0	0.018	0.010	15.598	-0.066	-0.066	0.000	0.000	0.000	0.000
218	A	232	VAL	0	-0.022	-0.002	11.014	0.018	0.018	0.000	0.000	0.000	0.000
219	A	233	MET	0	0.040	0.025	14.102	0.035	0.035	0.000	0.000	0.000	0.000
220	A	234	PRO	0	0.029	0.014	13.325	-0.122	-0.122	0.000	0.000	0.000	0.000
221	A	235	LEU	0	-0.054	0.003	8.504	0.019	0.019	0.000	0.000	0.000	0.000
222	A	236	SER	0	-0.028	-0.018	12.990	0.049	0.049	0.000	0.000	0.000	0.000
223	A	237	ALA	0	0.004	0.017	14.808	0.033	0.033	0.000	0.000	0.000	0.000
224	A	238	PRO	0	0.029	0.040	12.440	-0.082	-0.082	0.000	0.000	0.000	0.000
225	A	239	THR	0	-0.037	-0.040	7.268	0.072	0.072	0.000	0.000	0.000	0.000
226	A	240	LEU	0	-0.016	0.006	10.502	0.028	0.028	0.000	0.000	0.000	0.000
227	A	241	VAL	0	0.029	0.026	13.561	-0.026	-0.026	0.000	0.000	0.000	0.000
228	A	242	PRO	0	0.016	0.000	16.944	0.044	0.044	0.000	0.000	0.000	0.000
229	A	243	GLN	0	0.010	-0.004	19.012	-0.034	-0.034	0.000	0.000	0.000	0.000
230	A	244	GLU	-1	-0.820	-0.876	20.746	0.044	0.044	0.000	0.000	0.000	0.000
231	A	245	HIS	0	0.026	0.018	23.400	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	246	TYR	0	-0.091	-0.069	26.036	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	247	VAL	0	0.032	0.012	30.284	0.006	0.006	0.000	0.000	0.000	0.000
234	A	248	ARG	1	0.942	0.975	32.880	-0.047	-0.047	0.000	0.000	0.000	0.000
235	A	249	ILE	0	0.031	0.003	31.795	0.003	0.003	0.000	0.000	0.000	0.000
236	A	250	THR	0	-0.008	0.005	29.845	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	251	GLY	0	-0.016	-0.003	30.581	0.002	0.002	0.000	0.000	0.000	0.000
238	A	252	LEU	0	0.009	0.017	28.303	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	253	TYR	0	-0.004	-0.014	32.817	0.001	0.001	0.000	0.000	0.000	0.000
240	A	254	PRO	0	0.005	-0.002	34.963	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	255	THR	0	-0.011	0.014	36.520	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	256	LEU	0	-0.004	-0.012	39.125	0.003	0.003	0.000	0.000	0.000	0.000
243	A	257	ASN	0	-0.036	-0.020	41.119	0.001	0.001	0.000	0.000	0.000	0.000
244	A	258	ILE	0	-0.019	0.009	35.053	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	259	SER	0	0.059	0.014	38.407	0.003	0.003	0.000	0.000	0.000	0.000
246	A	260	ASP	-1	-0.807	-0.912	38.085	0.052	0.052	0.000	0.000	0.000	0.000
247	A	261	GLU	-1	-0.784	-0.837	35.976	0.051	0.051	0.000	0.000	0.000	0.000
248	A	262	PHE	0	-0.046	-0.001	31.587	0.007	0.007	0.000	0.000	0.000	0.000
249	A	263	SER	0	0.007	0.000	34.014	0.006	0.006	0.000	0.000	0.000	0.000
250	A	264	SER	0	0.018	-0.010	33.163	0.005	0.005	0.000	0.000	0.000	0.000
251	A	265	ASN	0	-0.043	-0.021	29.701	0.017	0.017	0.000	0.000	0.000	0.000
252	A	266	VAL	0	0.059	0.036	30.735	0.003	0.003	0.000	0.000	0.000	0.000
253	A	267	ALA	0	0.009	0.011	32.170	0.000	0.000	0.000	0.000	0.000	0.000
254	A	268	ASN	0	-0.006	-0.018	27.047	0.005	0.005	0.000	0.000	0.000	0.000
255	A	269	TYR	0	0.033	0.015	27.558	0.005	0.005	0.000	0.000	0.000	0.000
256	A	270	GLN	0	-0.003	0.021	29.439	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	271	LYS	1	0.869	0.921	23.962	-0.196	-0.196	0.000	0.000	0.000	0.000
258	A	272	VAL	0	-0.026	-0.004	24.177	0.002	0.002	0.000	0.000	0.000	0.000
259	A	273	GLY	0	0.062	0.032	25.943	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	274	MET	0	-0.074	-0.030	28.386	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	275	GLN	0	0.041	0.012	22.254	0.002	0.002	0.000	0.000	0.000	0.000
262	A	276	LYS	1	0.838	0.954	21.064	-0.062	-0.062	0.000	0.000	0.000	0.000
263	A	277	TYR	0	-0.002	-0.015	16.472	-0.018	-0.018	0.000	0.000	0.000	0.000
264	A	278	SER	0	0.023	0.015	19.950	0.008	0.008	0.000	0.000	0.000	0.000
265	A	279	THR	0	-0.019	-0.019	15.752	0.013	0.013	0.000	0.000	0.000	0.000
266	A	280	LEU	0	0.009	-0.006	18.372	-0.018	-0.018	0.000	0.000	0.000	0.000
267	A	281	GLN	0	0.009	-0.003	18.329	0.023	0.023	0.000	0.000	0.000	0.000
268	A	282	GLY	0	0.022	-0.007	19.448	-0.031	-0.031	0.000	0.000	0.000	0.000
269	A	283	PRO	0	-0.006	0.011	20.864	0.002	0.002	0.000	0.000	0.000	0.000
270	A	284	PRO	0	0.002	0.019	21.389	-0.022	-0.022	0.000	0.000	0.000	0.000
271	A	285	GLY	0	0.040	0.027	23.498	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	286	THR	0	-0.064	-0.045	24.068	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	287	GLY	0	0.045	0.032	26.534	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	288	LYS	1	0.896	0.965	18.984	-0.217	-0.217	0.000	0.000	0.000	0.000
275	A	289	SER	0	0.081	0.034	24.018	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	290	HIS	0	-0.028	-0.019	25.460	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	291	PHE	0	0.018	0.007	24.328	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	292	ALA	0	0.019	-0.002	23.482	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	293	ILE	0	-0.017	0.003	25.351	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	294	GLY	0	0.070	0.020	28.660	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	295	LEU	0	-0.040	-0.009	25.398	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	296	ALA	0	-0.009	-0.006	29.307	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	297	LEU	0	-0.016	-0.001	30.913	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	298	TYR	0	0.010	0.000	32.152	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	299	TYR	0	-0.025	-0.047	29.446	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	300	PRO	0	0.040	0.044	33.057	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	301	SER	0	0.028	0.021	35.504	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	302	ALA	0	-0.066	-0.010	30.218	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	303	ARG	1	0.872	0.942	27.615	0.037	0.037	0.000	0.000	0.000	0.000
290	A	304	ILE	0	-0.026	-0.018	24.998	0.005	0.005	0.000	0.000	0.000	0.000
291	A	305	VAL	0	-0.004	0.008	21.666	-0.009	-0.009	0.000	0.000	0.000	0.000
292	A	306	TYR	0	-0.016	-0.030	21.952	0.016	0.016	0.000	0.000	0.000	0.000
293	A	307	THR	0	-0.024	-0.034	16.629	-0.028	-0.028	0.000	0.000	0.000	0.000
294	A	308	ALA	0	0.047	0.016	15.596	0.045	0.045	0.000	0.000	0.000	0.000
295	A	309	CYS	0	-0.043	0.001	10.323	-0.019	-0.019	0.000	0.000	0.000	0.000
296	A	310	SER	0	0.010	0.001	13.969	-0.045	-0.045	0.000	0.000	0.000	0.000
297	A	311	HIS	0	0.118	0.033	16.651	0.034	0.034	0.000	0.000	0.000	0.000
298	A	312	ALA	0	0.045	0.043	19.959	0.015	0.015	0.000	0.000	0.000	0.000
299	A	313	ALA	0	0.051	0.037	17.884	0.016	0.016	0.000	0.000	0.000	0.000
300	A	314	VAL	0	0.010	0.007	19.131	0.018	0.018	0.000	0.000	0.000	0.000
301	A	315	ASP	-1	-0.716	-0.857	21.574	-0.049	-0.049	0.000	0.000	0.000	0.000
302	A	316	ALA	0	-0.050	-0.012	22.738	0.006	0.006	0.000	0.000	0.000	0.000
303	A	317	LEU	0	-0.017	-0.009	20.731	0.009	0.009	0.000	0.000	0.000	0.000
304	A	318	CYS	0	-0.052	-0.009	24.913	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	319	GLU	-1	-0.900	-0.955	27.697	0.000	0.000	0.000	0.000	0.000	0.000
306	A	320	LYS	1	0.793	0.922	27.944	-0.060	-0.060	0.000	0.000	0.000	0.000
307	A	321	ALA	0	0.034	0.010	28.912	0.002	0.002	0.000	0.000	0.000	0.000
308	A	322	LEU	0	-0.008	0.005	30.659	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	323	LYS	1	0.867	0.960	33.151	-0.035	-0.035	0.000	0.000	0.000	0.000
310	A	324	TYR	0	-0.104	-0.081	32.480	0.003	0.003	0.000	0.000	0.000	0.000
311	A	325	LEU	0	0.014	0.010	30.310	0.002	0.002	0.000	0.000	0.000	0.000
312	A	326	PRO	0	-0.016	-0.009	34.629	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	327	ILE	0	0.082	0.038	35.164	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	328	ASP	-1	-0.849	-0.911	35.482	-0.011	-0.011	0.000	0.000	0.000	0.000
315	A	329	LYS	1	0.859	0.929	34.619	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	330	CYS	0	-0.041	-0.003	31.043	0.003	0.003	0.000	0.000	0.000	0.000
317	A	331	SER	0	-0.049	-0.039	29.712	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	332	ARG	1	0.804	0.889	22.545	0.078	0.078	0.000	0.000	0.000	0.000
319	A	333	ILE	0	-0.021	-0.012	24.277	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	334	ILE	0	0.050	0.021	24.301	-0.011	-0.011	0.000	0.000	0.000	0.000
321	A	335	PRO	0	-0.026	-0.008	21.657	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	336	ALA	0	0.062	0.012	24.696	0.002	0.002	0.000	0.000	0.000	0.000
323	A	337	ARG	1	0.914	0.968	24.088	0.187	0.187	0.000	0.000	0.000	0.000
324	A	338	ALA	0	0.039	0.016	24.225	-0.018	-0.018	0.000	0.000	0.000	0.000
325	A	339	ARG	1	0.921	0.976	18.339	0.251	0.251	0.000	0.000	0.000	0.000
326	A	340	VAL	0	-0.062	-0.044	22.329	0.000	0.000	0.000	0.000	0.000	0.000
327	A	341	GLU	-1	-0.920	-0.947	25.010	-0.062	-0.062	0.000	0.000	0.000	0.000
328	A	342	CYS	0	-0.081	-0.026	24.666	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	343	PHE	0	0.054	0.014	26.800	0.005	0.005	0.000	0.000	0.000	0.000
330	A	344	ASP	-1	-0.838	-0.910	28.759	-0.054	-0.054	0.000	0.000	0.000	0.000
331	A	345	LYS	1	0.864	0.938	32.334	0.019	0.019	0.000	0.000	0.000	0.000
332	A	346	PHE	0	-0.003	-0.002	28.934	0.005	0.005	0.000	0.000	0.000	0.000
333	A	347	LYS	1	0.900	0.945	33.110	0.023	0.023	0.000	0.000	0.000	0.000
334	A	348	VAL	0	0.041	0.032	29.481	0.000	0.000	0.000	0.000	0.000	0.000
335	A	349	ASN	0	-0.050	-0.029	27.898	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	350	SER	0	-0.012	-0.008	30.007	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	351	THR	0	0.030	-0.015	27.323	0.004	0.004	0.000	0.000	0.000	0.000
338	A	352	LEU	0	-0.007	-0.005	29.281	0.002	0.002	0.000	0.000	0.000	0.000
339	A	353	GLU	-1	-0.796	-0.832	31.373	-0.025	-0.025	0.000	0.000	0.000	0.000
340	A	354	GLN	0	-0.057	-0.044	30.692	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	355	TYR	0	-0.016	-0.036	28.736	0.004	0.004	0.000	0.000	0.000	0.000
342	A	356	VAL	0	0.005	0.016	25.000	-0.007	-0.007	0.000	0.000	0.000	0.000
343	A	357	PHE	0	0.029	0.011	23.843	0.008	0.008	0.000	0.000	0.000	0.000
344	A	358	CYS	0	-0.012	-0.005	20.270	-0.013	-0.013	0.000	0.000	0.000	0.000
345	A	359	THR	0	0.028	0.028	17.351	0.012	0.012	0.000	0.000	0.000	0.000
346	A	360	VAL	0	0.062	0.026	12.603	-0.011	-0.011	0.000	0.000	0.000	0.000
347	A	361	ASN	0	-0.029	-0.021	13.395	-0.059	-0.059	0.000	0.000	0.000	0.000
348	A	362	ALA	0	-0.080	-0.032	16.401	-0.007	-0.007	0.000	0.000	0.000	0.000
349	A	363	LEU	0	-0.006	0.006	16.894	0.020	0.020	0.000	0.000	0.000	0.000
350	A	364	PRO	0	0.019	0.008	20.362	-0.022	-0.022	0.000	0.000	0.000	0.000
351	A	365	GLU	-1	-0.888	-0.939	21.571	-0.174	-0.174	0.000	0.000	0.000	0.000
352	A	366	THR	0	-0.034	-0.018	23.606	0.017	0.017	0.000	0.000	0.000	0.000
353	A	367	THR	0	0.027	0.013	24.153	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	368	ALA	0	0.009	0.006	24.471	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	369	ASP	-1	-0.748	-0.826	26.097	0.013	0.013	0.000	0.000	0.000	0.000
356	A	370	ILE	0	0.004	-0.022	23.767	0.012	0.012	0.000	0.000	0.000	0.000
357	A	371	VAL	0	0.012	0.025	18.963	-0.015	-0.015	0.000	0.000	0.000	0.000
358	A	372	VAL	0	-0.018	-0.007	20.475	0.027	0.027	0.000	0.000	0.000	0.000
359	A	373	PHE	0	0.012	-0.003	11.596	-0.018	-0.018	0.000	0.000	0.000	0.000
360	A	374	ASP	-1	-0.722	-0.805	16.884	0.186	0.186	0.000	0.000	0.000	0.000
361	A	375	GLU	-1	-0.727	-0.794	14.262	0.055	0.055	0.000	0.000	0.000	0.000
362	A	376	ILE	0	0.023	0.008	11.352	-0.012	-0.012	0.000	0.000	0.000	0.000
363	A	377	SER	0	0.010	0.007	10.405	0.105	0.105	0.000	0.000	0.000	0.000
364	A	378	MET	0	-0.026	0.012	9.242	0.175	0.175	0.000	0.000	0.000	0.000
365	A	379	ALA	0	-0.023	0.001	8.749	-0.237	-0.237	0.000	0.000	0.000	0.000
366	A	380	THR	0	-0.020	-0.004	4.153	0.425	0.480	-0.001	-0.017	-0.037	0.000
367	A	381	ASN	0	0.068	-0.013	3.576	0.113	0.472	0.005	-0.176	-0.189	0.001
368	A	382	TYR	0	-0.003	-0.017	5.440	0.165	0.165	0.000	0.000	0.000	0.000
369	A	383	ASP	-1	-0.772	-0.830	7.422	-0.465	-0.465	0.000	0.000	0.000	0.000
370	A	384	LEU	0	-0.050	-0.007	8.049	0.092	0.092	0.000	0.000	0.000	0.000
371	A	385	SER	0	0.047	0.032	9.568	0.027	0.027	0.000	0.000	0.000	0.000
372	A	386	VAL	0	-0.003	-0.004	11.304	0.055	0.055	0.000	0.000	0.000	0.000
373	A	387	VAL	0	0.013	0.012	13.347	0.043	0.043	0.000	0.000	0.000	0.000
374	A	388	ASN	0	-0.015	0.006	13.938	0.031	0.031	0.000	0.000	0.000	0.000
375	A	389	ALA	0	-0.047	-0.022	15.526	0.017	0.017	0.000	0.000	0.000	0.000
376	A	390	ARG	1	0.865	0.941	16.808	0.314	0.314	0.000	0.000	0.000	0.000
377	A	391	LEU	0	0.005	0.015	19.095	0.020	0.020	0.000	0.000	0.000	0.000
378	A	392	ARG	1	0.874	0.958	20.240	0.112	0.112	0.000	0.000	0.000	0.000
379	A	393	ALA	0	0.035	0.003	22.096	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	394	LYS	1	0.748	0.875	23.713	-0.010	-0.010	0.000	0.000	0.000	0.000
381	A	395	HIS	1	0.782	0.881	23.572	-0.066	-0.066	0.000	0.000	0.000	0.000
382	A	396	TYR	0	0.003	-0.008	18.185	-0.013	-0.013	0.000	0.000	0.000	0.000
383	A	397	VAL	0	0.001	0.001	19.955	0.025	0.025	0.000	0.000	0.000	0.000
384	A	398	TYR	0	-0.010	-0.008	14.106	-0.004	-0.004	0.000	0.000	0.000	0.000
385	A	399	ILE	0	0.020	0.008	16.799	0.026	0.026	0.000	0.000	0.000	0.000
386	A	400	GLY	0	0.023	-0.002	15.580	-0.013	-0.013	0.000	0.000	0.000	0.000
387	A	401	ASP	-1	-0.691	-0.819	15.371	0.353	0.353	0.000	0.000	0.000	0.000
388	A	402	PRO	0	0.034	0.024	12.777	0.012	0.012	0.000	0.000	0.000	0.000
389	A	403	ALA	0	0.008	0.017	13.837	0.056	0.056	0.000	0.000	0.000	0.000
390	A	404	GLN	0	-0.063	-0.045	15.434	-0.091	-0.091	0.000	0.000	0.000	0.000
391	A	405	LEU	0	-0.008	0.010	13.308	0.106	0.106	0.000	0.000	0.000	0.000
392	A	406	PRO	0	0.009	0.025	7.755	-0.027	-0.027	0.000	0.000	0.000	0.000
393	A	407	ALA	0	0.050	0.012	7.018	-0.131	-0.131	0.000	0.000	0.000	0.000
394	A	408	PRO	0	-0.052	-0.012	7.653	0.051	0.051	0.000	0.000	0.000	0.000
395	A	409	ARG	1	0.824	0.920	2.493	0.504	1.521	0.110	-0.595	-0.532	0.003
396	A	410	THR	0	-0.001	-0.004	7.469	0.185	0.185	0.000	0.000	0.000	0.000
397	A	411	LEU	0	-0.005	0.002	8.852	0.120	0.120	0.000	0.000	0.000	0.000
398	A	412	LEU	0	-0.078	0.002	7.515	0.122	0.122	0.000	0.000	0.000	0.000
399	A	413	THR	0	-0.005	-0.011	9.928	0.050	0.050	0.000	0.000	0.000	0.000
400	A	414	LYS	1	0.858	0.958	12.788	0.077	0.077	0.000	0.000	0.000	0.000
401	A	415	GLY	0	0.087	0.053	12.714	0.055	0.055	0.000	0.000	0.000	0.000
402	A	416	THR	0	0.003	-0.004	12.233	-0.052	-0.052	0.000	0.000	0.000	0.000
403	A	417	LEU	0	-0.006	0.004	5.285	-0.066	-0.066	0.000	0.000	0.000	0.000
404	A	418	GLU	-1	-0.754	-0.879	9.262	0.590	0.590	0.000	0.000	0.000	0.000
405	A	419	PRO	0	0.035	-0.003	9.065	0.410	0.410	0.000	0.000	0.000	0.000
406	A	420	GLU	-1	-0.848	-0.873	9.642	1.171	1.171	0.000	0.000	0.000	0.000
407	A	421	TYR	0	0.007	-0.013	6.103	-0.053	-0.053	0.000	0.000	0.000	0.000
408	A	422	PHE	0	-0.036	0.015	4.576	2.420	2.454	-0.001	-0.001	-0.032	0.000
409	A	423	ASN	0	0.047	0.024	4.561	0.930	0.994	-0.001	-0.007	-0.056	0.000
410	A	424	SER	0	0.057	0.009	5.903	-0.232	-0.232	0.000	0.000	0.000	0.000
411	A	425	VAL	0	0.025	0.018	8.692	-0.178	-0.178	0.000	0.000	0.000	0.000
412	A	426	CYS	0	-0.072	-0.035	9.028	-0.205	-0.205	0.000	0.000	0.000	0.000
413	A	427	ARG	1	0.880	0.936	8.927	-1.428	-1.428	0.000	0.000	0.000	0.000
414	A	428	LEU	0	-0.029	0.008	10.785	-0.182	-0.182	0.000	0.000	0.000	0.000
415	A	429	MET	0	-0.014	-0.011	13.783	-0.056	-0.056	0.000	0.000	0.000	0.000
416	A	430	LYS	1	0.833	0.916	12.984	-0.674	-0.674	0.000	0.000	0.000	0.000
417	A	431	THR	0	-0.066	-0.040	14.041	-0.063	-0.063	0.000	0.000	0.000	0.000
418	A	432	ILE	0	-0.029	-0.010	16.586	-0.058	-0.058	0.000	0.000	0.000	0.000
419	A	433	GLY	0	0.033	0.041	17.901	-0.051	-0.051	0.000	0.000	0.000	0.000
420	A	434	PRO	0	-0.073	-0.028	18.544	0.007	0.007	0.000	0.000	0.000	0.000
421	A	435	ASP	-1	-0.785	-0.854	19.421	0.240	0.240	0.000	0.000	0.000	0.000
422	A	436	MET	0	-0.058	-0.017	21.831	-0.037	-0.037	0.000	0.000	0.000	0.000
423	A	437	PHE	0	0.022	-0.002	22.002	0.030	0.030	0.000	0.000	0.000	0.000
424	A	438	LEU	0	-0.064	-0.010	23.948	-0.020	-0.020	0.000	0.000	0.000	0.000
425	A	439	GLY	0	0.086	0.034	25.448	0.011	0.011	0.000	0.000	0.000	0.000
426	A	440	THR	0	-0.017	-0.002	27.760	-0.007	-0.007	0.000	0.000	0.000	0.000
427	A	441	CYS	0	0.021	0.018	27.248	-0.007	-0.007	0.000	0.000	0.000	0.000
428	A	442	ARG	1	0.936	0.955	29.228	-0.100	-0.100	0.000	0.000	0.000	0.000
429	A	443	ARG	1	0.796	0.896	24.690	-0.105	-0.105	0.000	0.000	0.000	0.000
430	A	444	CYS	0	-0.068	-0.019	28.488	-0.005	-0.005	0.000	0.000	0.000	0.000
431	A	445	PRO	0	0.071	0.046	31.099	0.002	0.002	0.000	0.000	0.000	0.000
432	A	446	ALA	0	0.050	0.025	32.701	0.008	0.008	0.000	0.000	0.000	0.000
433	A	447	GLU	-1	-0.743	-0.865	33.066	0.088	0.088	0.000	0.000	0.000	0.000
434	A	448	ILE	0	0.012	0.006	27.899	0.008	0.008	0.000	0.000	0.000	0.000
435	A	449	VAL	0	-0.047	-0.029	28.549	0.014	0.014	0.000	0.000	0.000	0.000
436	A	450	ASP	-1	-0.819	-0.921	28.767	0.133	0.133	0.000	0.000	0.000	0.000
437	A	451	THR	0	-0.042	-0.013	27.342	0.008	0.008	0.000	0.000	0.000	0.000
438	A	452	VAL	0	0.022	0.012	23.841	0.014	0.014	0.000	0.000	0.000	0.000
439	A	453	SER	0	-0.058	-0.047	24.568	0.030	0.030	0.000	0.000	0.000	0.000
440	A	454	ALA	0	0.039	0.028	25.809	0.018	0.018	0.000	0.000	0.000	0.000
441	A	455	LEU	0	-0.056	0.001	22.470	0.013	0.013	0.000	0.000	0.000	0.000
442	A	456	VAL	0	-0.024	-0.024	19.358	0.028	0.028	0.000	0.000	0.000	0.000
443	A	457	TYR	0	-0.059	-0.052	19.933	0.032	0.032	0.000	0.000	0.000	0.000
444	A	458	ASP	-1	-0.786	-0.884	22.956	0.227	0.227	0.000	0.000	0.000	0.000
445	A	459	ASN	0	-0.034	-0.020	25.154	-0.023	-0.023	0.000	0.000	0.000	0.000
446	A	460	LYS	1	0.855	0.930	25.564	-0.244	-0.244	0.000	0.000	0.000	0.000
447	A	461	LEU	0	-0.072	-0.023	24.895	-0.007	-0.007	0.000	0.000	0.000	0.000
448	A	462	LYS	1	0.865	0.941	27.554	-0.159	-0.159	0.000	0.000	0.000	0.000
449	A	463	ALA	0	-0.007	0.000	30.754	0.003	0.003	0.000	0.000	0.000	0.000
450	A	464	HIS	0	0.042	0.027	33.014	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	465	LYS	1	0.816	0.911	33.927	-0.080	-0.080	0.000	0.000	0.000	0.000
452	A	466	ASP	-1	-0.773	-0.879	36.431	0.075	0.075	0.000	0.000	0.000	0.000
453	A	467	LYS	1	0.863	0.928	36.114	-0.094	-0.094	0.000	0.000	0.000	0.000
454	A	468	SER	0	-0.043	-0.019	36.626	-0.003	-0.003	0.000	0.000	0.000	0.000
455	A	469	ALA	0	0.029	0.032	38.898	-0.005	-0.005	0.000	0.000	0.000	0.000
456	A	470	GLN	0	-0.010	0.019	38.191	-0.007	-0.007	0.000	0.000	0.000	0.000
457	A	471	CYS	0	-0.042	0.003	34.065	0.000	0.000	0.000	0.000	0.000	0.000
458	A	472	PHE	0	0.058	0.022	35.525	0.000	0.000	0.000	0.000	0.000	0.000
459	A	473	LYS	1	0.779	0.893	33.572	-0.095	-0.095	0.000	0.000	0.000	0.000
460	A	474	MET	0	0.023	0.011	34.354	-0.004	-0.004	0.000	0.000	0.000	0.000
461	A	475	PHE	0	0.000	0.017	32.285	0.002	0.002	0.000	0.000	0.000	0.000
462	A	476	TYR	0	0.041	0.018	34.069	-0.007	-0.007	0.000	0.000	0.000	0.000
463	A	477	LYS	1	0.863	0.927	31.553	-0.080	-0.080	0.000	0.000	0.000	0.000
464	A	478	GLY	0	0.020	0.040	33.117	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	479	VAL	0	0.019	0.004	34.532	0.000	0.000	0.000	0.000	0.000	0.000
466	A	480	ILE	0	0.007	0.024	28.398	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	481	THR	0	-0.042	-0.004	31.427	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	482	HIS	0	0.056	0.014	26.437	0.000	0.000	0.000	0.000	0.000	0.000
469	A	483	ASP	-1	-0.812	-0.880	27.759	-0.057	-0.057	0.000	0.000	0.000	0.000
470	A	484	VAL	0	0.031	0.018	24.723	-0.008	-0.008	0.000	0.000	0.000	0.000
471	A	485	SER	0	0.013	0.006	22.114	0.003	0.003	0.000	0.000	0.000	0.000
472	A	486	SER	0	-0.065	-0.031	23.177	0.013	0.013	0.000	0.000	0.000	0.000
473	A	487	ALA	0	0.050	0.032	24.040	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	488	ILE	0	-0.029	-0.015	26.396	-0.003	-0.003	0.000	0.000	0.000	0.000
475	A	489	ASN	0	-0.019	-0.034	29.743	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	490	ARG	1	0.951	0.962	32.098	0.006	0.006	0.000	0.000	0.000	0.000
477	A	491	PRO	0	0.021	0.020	35.404	0.001	0.001	0.000	0.000	0.000	0.000
478	A	492	GLN	0	0.028	0.011	30.508	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	493	ILE	0	-0.021	-0.006	32.050	0.001	0.001	0.000	0.000	0.000	0.000
480	A	494	GLY	0	-0.030	-0.011	35.369	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	495	VAL	0	0.060	0.025	37.135	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	496	VAL	0	-0.011	0.004	34.047	0.001	0.001	0.000	0.000	0.000	0.000
483	A	497	ARG	1	0.919	0.947	37.498	-0.016	-0.016	0.000	0.000	0.000	0.000
484	A	498	GLU	-1	-0.827	-0.887	40.347	0.020	0.020	0.000	0.000	0.000	0.000
485	A	499	PHE	0	0.051	0.027	38.681	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	500	LEU	0	0.008	-0.003	37.704	0.000	0.000	0.000	0.000	0.000	0.000
487	A	501	THR	0	-0.101	-0.050	41.585	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	502	ARG	1	0.868	0.919	44.599	-0.026	-0.026	0.000	0.000	0.000	0.000
489	A	503	ASN	0	-0.036	0.018	41.784	0.003	0.003	0.000	0.000	0.000	0.000
490	A	504	PRO	0	0.062	0.020	42.225	0.001	0.001	0.000	0.000	0.000	0.000
491	A	505	ALA	0	0.008	0.012	42.238	-0.002	-0.002	0.000	0.000	0.000	0.000
492	A	506	TRP	0	-0.032	-0.027	34.787	0.000	0.000	0.000	0.000	0.000	0.000
493	A	507	ARG	1	0.926	0.967	37.968	-0.016	-0.016	0.000	0.000	0.000	0.000
494	A	508	LYS	1	0.878	0.947	37.115	-0.033	-0.033	0.000	0.000	0.000	0.000
495	A	509	ALA	0	-0.042	-0.010	34.188	0.000	0.000	0.000	0.000	0.000	0.000
496	A	510	VAL	0	-0.008	-0.003	28.414	-0.005	-0.005	0.000	0.000	0.000	0.000
497	A	511	PHE	0	0.009	0.005	28.993	0.008	0.008	0.000	0.000	0.000	0.000
498	A	512	ILE	0	-0.010	-0.024	24.419	-0.004	-0.004	0.000	0.000	0.000	0.000
499	A	513	SER	0	-0.004	-0.012	25.093	0.005	0.005	0.000	0.000	0.000	0.000
500	A	514	PRO	0	-0.004	-0.010	20.650	-0.005	-0.005	0.000	0.000	0.000	0.000
501	A	515	TYR	0	0.048	0.035	20.716	-0.008	-0.008	0.000	0.000	0.000	0.000
502	A	516	ASN	0	0.035	0.006	21.583	0.006	0.006	0.000	0.000	0.000	0.000
503	A	517	SER	0	0.022	0.022	24.517	-0.002	-0.002	0.000	0.000	0.000	0.000
504	A	518	GLN	0	0.051	0.024	26.796	-0.006	-0.006	0.000	0.000	0.000	0.000
505	A	519	ASN	0	0.001	0.001	24.927	0.009	0.009	0.000	0.000	0.000	0.000
506	A	520	ALA	0	0.009	0.011	28.513	0.000	0.000	0.000	0.000	0.000	0.000
507	A	521	VAL	0	-0.019	-0.020	30.393	0.000	0.000	0.000	0.000	0.000	0.000
508	A	522	ALA	0	0.014	0.008	31.318	0.001	0.001	0.000	0.000	0.000	0.000
509	A	523	SER	0	-0.017	0.005	31.857	0.000	0.000	0.000	0.000	0.000	0.000
510	A	524	LYS	1	0.905	0.949	33.776	0.012	0.012	0.000	0.000	0.000	0.000
511	A	525	ILE	0	-0.050	-0.027	36.540	0.001	0.001	0.000	0.000	0.000	0.000
512	A	526	LEU	0	-0.022	0.006	34.284	0.001	0.001	0.000	0.000	0.000	0.000
513	A	527	GLY	0	0.009	0.016	36.741	0.001	0.001	0.000	0.000	0.000	0.000
514	A	528	LEU	0	-0.051	-0.006	33.987	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	529	PRO	0	0.005	0.007	31.237	-0.004	-0.004	0.000	0.000	0.000	0.000
516	A	530	THR	0	0.008	-0.005	27.619	0.008	0.008	0.000	0.000	0.000	0.000
517	A	531	GLN	0	0.023	0.045	23.588	-0.016	-0.016	0.000	0.000	0.000	0.000
518	A	532	THR	0	-0.007	0.013	20.516	0.005	0.005	0.000	0.000	0.000	0.000
519	A	533	VAL	0	0.067	0.024	19.443	0.000	0.000	0.000	0.000	0.000	0.000
520	A	534	ASP	-1	-0.753	-0.794	14.972	0.104	0.104	0.000	0.000	0.000	0.000
521	A	535	SER	0	-0.013	-0.011	17.670	0.000	0.000	0.000	0.000	0.000	0.000
522	A	536	SER	0	-0.012	-0.011	20.024	0.002	0.002	0.000	0.000	0.000	0.000
523	A	537	GLN	0	0.009	0.001	14.365	0.037	0.037	0.000	0.000	0.000	0.000
524	A	538	GLY	0	0.034	0.021	19.763	-0.017	-0.017	0.000	0.000	0.000	0.000
525	A	539	SER	0	-0.052	-0.013	21.550	-0.010	-0.010	0.000	0.000	0.000	0.000
526	A	540	GLU	-1	-0.808	-0.886	24.899	0.090	0.090	0.000	0.000	0.000	0.000
527	A	541	TYR	0	0.045	0.008	26.162	-0.010	-0.010	0.000	0.000	0.000	0.000
528	A	542	ASP	-1	-0.814	-0.886	30.921	0.047	0.047	0.000	0.000	0.000	0.000
529	A	543	TYR	0	-0.016	-0.029	33.850	0.004	0.004	0.000	0.000	0.000	0.000
530	A	544	VAL	0	-0.014	-0.001	28.035	-0.004	-0.004	0.000	0.000	0.000	0.000
531	A	545	ILE	0	0.032	0.009	31.225	0.002	0.002	0.000	0.000	0.000	0.000
532	A	546	PHE	0	0.037	0.002	23.925	-0.002	-0.002	0.000	0.000	0.000	0.000
533	A	547	THR	0	0.008	0.020	28.650	-0.002	-0.002	0.000	0.000	0.000	0.000
534	A	548	GLN	0	0.100	0.035	24.231	-0.012	-0.012	0.000	0.000	0.000	0.000
535	A	549	THR	0	-0.051	-0.020	25.608	-0.002	-0.002	0.000	0.000	0.000	0.000
536	A	550	THR	0	0.013	-0.008	24.161	-0.004	-0.004	0.000	0.000	0.000	0.000
537	A	551	GLU	-1	-0.765	-0.830	25.466	0.099	0.099	0.000	0.000	0.000	0.000
538	A	552	THR	0	-0.002	-0.003	21.041	-0.006	-0.006	0.000	0.000	0.000	0.000
539	A	553	ALA	0	0.103	0.047	17.615	0.009	0.009	0.000	0.000	0.000	0.000
540	A	554	HIS	0	-0.040	-0.019	16.532	0.052	0.052	0.000	0.000	0.000	0.000
541	A	555	SER	0	-0.033	-0.039	18.165	0.019	0.019	0.000	0.000	0.000	0.000
542	A	556	CYS	0	-0.036	0.012	20.919	-0.010	-0.010	0.000	0.000	0.000	0.000
543	A	557	ASN	0	0.078	0.077	14.610	0.002	0.002	0.000	0.000	0.000	0.000
544	A	558	VAL	0	0.065	0.021	17.922	-0.024	-0.024	0.000	0.000	0.000	0.000
545	A	559	ASN	0	-0.010	0.001	13.769	-0.043	-0.043	0.000	0.000	0.000	0.000
546	A	560	ARG	1	0.796	0.873	13.907	-0.209	-0.209	0.000	0.000	0.000	0.000
547	A	561	PHE	0	0.065	0.011	18.182	-0.030	-0.030	0.000	0.000	0.000	0.000
548	A	562	ASN	0	0.003	-0.025	18.872	-0.052	-0.052	0.000	0.000	0.000	0.000
549	A	563	VAL	0	-0.019	0.015	17.467	-0.021	-0.021	0.000	0.000	0.000	0.000
550	A	564	ALA	0	-0.030	-0.006	20.774	-0.025	-0.025	0.000	0.000	0.000	0.000
551	A	565	ILE	0	0.023	-0.002	23.380	-0.018	-0.018	0.000	0.000	0.000	0.000
552	A	566	THR	0	-0.017	-0.022	23.105	-0.011	-0.011	0.000	0.000	0.000	0.000
553	A	567	ARG	1	0.814	0.909	21.458	-0.134	-0.134	0.000	0.000	0.000	0.000
554	A	568	ALA	0	0.028	0.024	26.319	-0.011	-0.011	0.000	0.000	0.000	0.000
555	A	569	LYS	1	0.823	0.905	30.084	-0.040	-0.040	0.000	0.000	0.000	0.000
556	A	570	VAL	0	-0.030	-0.015	32.621	0.002	0.002	0.000	0.000	0.000	0.000
557	A	571	GLY	0	0.060	0.031	34.950	0.002	0.002	0.000	0.000	0.000	0.000
558	A	572	ILE	0	-0.030	-0.019	28.652	0.000	0.000	0.000	0.000	0.000	0.000
559	A	573	LEU	0	0.019	0.036	32.929	0.000	0.000	0.000	0.000	0.000	0.000
560	A	574	CYS	0	-0.045	-0.005	29.046	-0.001	-0.001	0.000	0.000	0.000	0.000
561	A	575	ILE	0	0.016	0.018	31.508	0.000	0.000	0.000	0.000	0.000	0.000
562	A	576	MET	0	-0.043	-0.016	26.793	0.001	0.001	0.000	0.000	0.000	0.000
563	A	577	SER	0	0.016	-0.027	28.191	-0.006	-0.006	0.000	0.000	0.000	0.000
564	A	578	ASP	-1	-0.756	-0.867	26.324	0.145	0.145	0.000	0.000	0.000	0.000
565	A	579	ARG	1	0.821	0.914	28.544	-0.088	-0.088	0.000	0.000	0.000	0.000
566	A	580	ASP	-1	-0.745	-0.822	25.979	0.187	0.187	0.000	0.000	0.000	0.000
567	A	581	LEU	0	-0.016	-0.010	23.048	-0.002	-0.002	0.000	0.000	0.000	0.000
568	A	582	TYR	0	-0.030	-0.032	27.583	-0.002	-0.002	0.000	0.000	0.000	0.000
569	A	583	ASP	-1	-0.792	-0.873	31.080	0.094	0.094	0.000	0.000	0.000	0.000
570	A	584	LYS	1	0.844	0.913	25.233	-0.204	-0.204	0.000	0.000	0.000	0.000
571	A	585	LEU	0	-0.033	0.015	28.461	0.002	0.002	0.000	0.000	0.000	0.000
572	A	586	GLN	0	-0.010	0.020	31.182	-0.016	-0.016	0.000	0.000	0.000	0.000
573	A	587	PHE	0	-0.041	-0.053	29.980	-0.001	-0.001	0.000	0.000	0.000	0.000
574	A	588	THR	0	0.047	0.025	35.576	0.000	0.000	0.000	0.000	0.000	0.000
575	A	589	SER	0	-0.024	-0.007	38.066	0.000	0.000	0.000	0.000	0.000	0.000
576	A	590	LEU	0	-0.024	-0.012	38.951	-0.003	-0.003	0.000	0.000	0.000	0.000
577	A	591	GLU	-1	-0.938	-0.964	40.530	0.046	0.046	0.000	0.000	0.000	0.000
578	A	592	ILE	-1	-0.914	-0.963	41.496	0.041	0.041	0.000	0.000	0.000	0.000
579	A	801	HOH	0	-0.024	-0.018	37.175	0.001	0.001	0.000	0.000	0.000	0.000
580	A	802	HOH	0	-0.034	-0.018	3.655	-1.699	-1.382	0.003	-0.221	-0.099	-0.001
581	A	803	HOH	0	0.001	-0.004	20.776	-0.009	-0.009	0.000	0.000	0.000	0.000
582	A	804	HOH	0	0.003	-0.001	21.284	0.006	0.006	0.000	0.000	0.000	0.000
583	A	805	HOH	0	-0.048	-0.043	16.193	-0.020	-0.020	0.000	0.000	0.000	0.000
584	A	806	HOH	0	-0.048	-0.038	20.580	0.002	0.002	0.000	0.000	0.000	0.000
585	A	808	HOH	0	-0.018	-0.009	21.334	0.000	0.000	0.000	0.000	0.000	0.000
586	A	809	HOH	0	-0.026	-0.035	30.561	0.002	0.002	0.000	0.000	0.000	0.000
587	A	810	HOH	0	0.027	0.017	25.786	-0.001	-0.001	0.000	0.000	0.000	0.000
588	A	811	HOH	0	-0.020	-0.019	32.081	-0.001	-0.001	0.000	0.000	0.000	0.000
589	A	812	HOH	0	-0.018	-0.038	18.489	0.004	0.004	0.000	0.000	0.000	0.000
590	A	813	HOH	0	-0.002	0.012	16.294	0.012	0.012	0.000	0.000	0.000	0.000
591	A	814	HOH	0	-0.002	-0.012	15.084	0.022	0.022	0.000	0.000	0.000	0.000
592	A	817	HOH	0	-0.011	-0.011	15.632	-0.035	-0.035	0.000	0.000	0.000	0.000
593	A	818	HOH	0	0.011	-0.004	14.318	0.008	0.008	0.000	0.000	0.000	0.000
594	A	819	HOH	0	0.013	0.020	28.758	0.003	0.003	0.000	0.000	0.000	0.000
595	A	820	HOH	0	0.009	-0.007	12.595	0.037	0.037	0.000	0.000	0.000	0.000
596	A	822	HOH	0	-0.026	-0.024	41.136	0.001	0.001	0.000	0.000	0.000	0.000
597	A	823	HOH	0	0.018	-0.003	12.782	-0.004	-0.004	0.000	0.000	0.000	0.000
598	A	824	HOH	0	0.003	-0.007	10.943	-0.052	-0.052	0.000	0.000	0.000	0.000
599	A	825	HOH	0	-0.039	-0.028	22.642	0.002	0.002	0.000	0.000	0.000	0.000
600	A	826	HOH	0	-0.025	-0.021	35.375	0.003	0.003	0.000	0.000	0.000	0.000
601	A	827	HOH	0	0.006	0.002	18.025	0.012	0.012	0.000	0.000	0.000	0.000
602	A	828	HOH	0	-0.018	-0.020	31.802	0.000	0.000	0.000	0.000	0.000	0.000
603	A	829	HOH	0	-0.010	-0.005	14.308	0.004	0.004	0.000	0.000	0.000	0.000
604	A	830	HOH	0	0.007	0.001	29.119	0.000	0.000	0.000	0.000	0.000	0.000
605	A	831	HOH	0	-0.001	-0.007	16.275	0.014	0.014	0.000	0.000	0.000	0.000
606	A	832	HOH	0	0.027	0.018	24.929	0.005	0.005	0.000	0.000	0.000	0.000
607	A	833	HOH	0	-0.015	-0.003	29.975	0.004	0.004	0.000	0.000	0.000	0.000
608	A	834	HOH	0	-0.025	-0.008	24.765	0.004	0.004	0.000	0.000	0.000	0.000
609	A	836	HOH	0	0.014	0.006	30.576	0.005	0.005	0.000	0.000	0.000	0.000
610	A	837	HOH	0	-0.022	-0.020	12.844	0.023	0.023	0.000	0.000	0.000	0.000
611	A	838	HOH	0	-0.012	-0.026	6.556	0.037	0.037	0.000	0.000	0.000	0.000
612	A	839	HOH	0	-0.028	-0.031	21.446	0.005	0.005	0.000	0.000	0.000	0.000
613	A	841	HOH	0	-0.029	-0.026	27.522	0.004	0.004	0.000	0.000	0.000	0.000
614	A	842	HOH	0	-0.030	-0.022	28.649	0.001	0.001	0.000	0.000	0.000	0.000
615	A	844	HOH	0	-0.030	-0.041	22.083	0.006	0.006	0.000	0.000	0.000	0.000
616	A	845	HOH	0	-0.016	-0.016	15.893	-0.021	-0.021	0.000	0.000	0.000	0.000
617	A	846	HOH	0	0.001	-0.026	35.418	0.001	0.001	0.000	0.000	0.000	0.000
618	A	847	HOH	0	-0.022	-0.037	7.595	0.082	0.082	0.000	0.000	0.000	0.000
619	A	848	HOH	0	-0.021	-0.018	31.653	0.003	0.003	0.000	0.000	0.000	0.000
620	A	850	HOH	0	-0.020	-0.012	22.969	0.007	0.007	0.000	0.000	0.000	0.000
621	A	851	HOH	0	-0.015	-0.023	13.571	0.001	0.001	0.000	0.000	0.000	0.000
622	A	852	HOH	0	-0.048	-0.056	10.850	-0.072	-0.072	0.000	0.000	0.000	0.000
623	A	853	HOH	0	-0.050	-0.045	23.178	0.003	0.003	0.000	0.000	0.000	0.000
624	A	854	HOH	0	-0.028	-0.023	41.107	-0.001	-0.001	0.000	0.000	0.000	0.000
625	A	855	HOH	0	-0.004	-0.012	26.913	0.004	0.004	0.000	0.000	0.000	0.000
626	A	856	HOH	0	-0.025	-0.039	6.738	0.244	0.244	0.000	0.000	0.000	0.000
627	A	857	HOH	0	-0.038	-0.032	20.872	-0.006	-0.006	0.000	0.000	0.000	0.000
628	A	858	HOH	0	-0.006	-0.009	45.836	0.001	0.001	0.000	0.000	0.000	0.000
629	A	860	HOH	0	0.009	0.003	5.092	-0.700	-0.688	0.000	-0.001	-0.012	0.000
630	A	862	HOH	0	-0.032	-0.038	24.508	0.008	0.008	0.000	0.000	0.000	0.000
631	A	863	HOH	0	-0.013	-0.015	17.576	0.009	0.009	0.000	0.000	0.000	0.000
632	A	864	HOH	0	-0.029	-0.037	1.812	-9.366	-14.291	10.765	-3.925	-1.915	0.041
633	A	865	HOH	0	0.013	-0.015	15.804	0.007	0.007	0.000	0.000	0.000	0.000
634	A	866	HOH	0	-0.040	-0.046	31.435	0.001	0.001	0.000	0.000	0.000	0.000
635	A	867	HOH	0	-0.023	-0.016	18.742	0.001	0.001	0.000	0.000	0.000	0.000
636	A	868	HOH	0	-0.058	-0.045	32.828	-0.001	-0.001	0.000	0.000	0.000	0.000
637	A	869	HOH	0	-0.019	-0.025	14.048	0.007	0.007	0.000	0.000	0.000	0.000
638	A	870	HOH	0	-0.050	-0.041	37.879	-0.001	-0.001	0.000	0.000	0.000	0.000
639	A	871	HOH	0	0.028	0.013	33.787	0.004	0.004	0.000	0.000	0.000	0.000
640	A	872	HOH	0	-0.002	-0.014	19.003	0.021	0.021	0.000	0.000	0.000	0.000
641	A	873	HOH	0	-0.037	-0.047	17.048	0.026	0.026	0.000	0.000	0.000	0.000
642	A	874	HOH	0	-0.034	-0.030	10.459	0.021	0.021	0.000	0.000	0.000	0.000
643	A	875	HOH	0	0.013	0.006	38.155	-0.001	-0.001	0.000	0.000	0.000	0.000
644	A	876	HOH	0	-0.038	-0.032	21.815	0.007	0.007	0.000	0.000	0.000	0.000
645	A	877	HOH	0	0.032	0.005	33.657	0.003	0.003	0.000	0.000	0.000	0.000
646	A	878	HOH	0	0.046	0.027	33.663	0.001	0.001	0.000	0.000	0.000	0.000
647	A	879	HOH	0	-0.004	-0.008	33.401	0.000	0.000	0.000	0.000	0.000	0.000
648	A	880	HOH	0	-0.058	-0.047	25.413	-0.005	-0.005	0.000	0.000	0.000	0.000
649	A	882	HOH	0	-0.012	-0.023	13.269	-0.037	-0.037	0.000	0.000	0.000	0.000
650	A	883	HOH	0	-0.013	-0.026	27.101	0.001	0.001	0.000	0.000	0.000	0.000
651	A	884	HOH	0	-0.008	-0.019	9.340	0.057	0.057	0.000	0.000	0.000	0.000
652	A	885	HOH	0	0.023	0.005	38.505	0.002	0.002	0.000	0.000	0.000	0.000
653	A	886	HOH	0	0.027	0.009	41.271	-0.001	-0.001	0.000	0.000	0.000	0.000
654	A	887	HOH	0	0.018	-0.001	16.184	0.019	0.019	0.000	0.000	0.000	0.000
655	A	888	HOH	0	-0.032	-0.030	7.073	-0.017	-0.017	0.000	0.000	0.000	0.000
656	A	889	HOH	0	0.014	0.004	12.748	-0.020	-0.020	0.000	0.000	0.000	0.000
657	A	890	HOH	0	-0.006	-0.005	15.879	-0.005	-0.005	0.000	0.000	0.000	0.000
658	A	891	HOH	0	-0.020	-0.019	6.553	-0.291	-0.291	0.000	0.000	0.000	0.000
659	A	892	HOH	0	-0.012	-0.020	12.555	-0.018	-0.018	0.000	0.000	0.000	0.000
660	A	894	HOH	0	-0.004	-0.007	30.535	-0.001	-0.001	0.000	0.000	0.000	0.000
661	A	895	HOH	0	0.025	0.002	27.760	-0.001	-0.001	0.000	0.000	0.000	0.000
662	A	896	HOH	0	0.009	-0.005	23.817	-0.001	-0.001	0.000	0.000	0.000	0.000
663	A	897	HOH	0	0.010	0.004	20.065	0.004	0.004	0.000	0.000	0.000	0.000
664	A	898	HOH	0	-0.033	-0.029	14.822	0.006	0.006	0.000	0.000	0.000	0.000
665	A	899	HOH	0	0.016	0.008	39.398	-0.001	-0.001	0.000	0.000	0.000	0.000
666	A	900	HOH	0	-0.012	-0.027	15.417	0.023	0.023	0.000	0.000	0.000	0.000
667	A	901	HOH	0	0.028	0.024	45.742	-0.001	-0.001	0.000	0.000	0.000	0.000
668	A	902	HOH	0	0.004	-0.013	43.911	-0.001	-0.001	0.000	0.000	0.000	0.000
669	A	903	HOH	0	0.008	-0.002	15.088	-0.023	-0.023	0.000	0.000	0.000	0.000
670	A	904	HOH	0	-0.022	-0.019	22.946	0.005	0.005	0.000	0.000	0.000	0.000
671	A	905	HOH	0	0.019	0.004	39.204	0.001	0.001	0.000	0.000	0.000	0.000
672	A	906	HOH	0	-0.008	-0.006	11.779	-0.052	-0.052	0.000	0.000	0.000	0.000
673	A	907	HOH	0	-0.029	-0.030	12.028	-0.030	-0.030	0.000	0.000	0.000	0.000
674	A	908	HOH	0	0.012	-0.002	26.885	0.006	0.006	0.000	0.000	0.000	0.000
675	A	909	HOH	0	-0.003	-0.019	13.286	-0.015	-0.015	0.000	0.000	0.000	0.000
676	A	910	HOH	0	-0.004	-0.006	36.792	0.002	0.002	0.000	0.000	0.000	0.000
677	A	911	HOH	0	-0.028	-0.028	23.608	0.003	0.003	0.000	0.000	0.000	0.000
678	A	912	HOH	0	0.012	0.003	18.052	0.003	0.003	0.000	0.000	0.000	0.000
679	A	913	HOH	0	-0.026	-0.024	40.827	-0.001	-0.001	0.000	0.000	0.000	0.000
680	A	914	HOH	0	-0.008	-0.012	15.318	-0.023	-0.023	0.000	0.000	0.000	0.000
681	A	915	HOH	0	-0.014	-0.028	35.954	0.000	0.000	0.000	0.000	0.000	0.000
682	A	916	HOH	0	-0.014	-0.024	12.278	0.037	0.037	0.000	0.000	0.000	0.000
683	A	917	HOH	0	-0.005	-0.010	37.490	-0.001	-0.001	0.000	0.000	0.000	0.000
684	A	918	HOH	0	-0.056	-0.044	33.005	0.000	0.000	0.000	0.000	0.000	0.000
685	A	919	HOH	0	-0.009	-0.017	42.619	-0.001	-0.001	0.000	0.000	0.000	0.000
686	A	920	HOH	0	-0.012	-0.021	16.624	0.015	0.015	0.000	0.000	0.000	0.000
687	A	921	HOH	0	-0.036	-0.030	15.295	0.012	0.012	0.000	0.000	0.000	0.000
688	A	922	HOH	0	-0.019	-0.016	13.235	0.032	0.032	0.000	0.000	0.000	0.000
689	A	923	HOH	0	-0.031	-0.042	13.134	-0.012	-0.012	0.000	0.000	0.000	0.000
690	A	924	HOH	0	0.008	-0.002	33.470	0.000	0.000	0.000	0.000	0.000	0.000
691	A	925	HOH	0	-0.022	-0.031	18.860	0.013	0.013	0.000	0.000	0.000	0.000
692	A	926	HOH	0	0.005	-0.004	16.963	-0.009	-0.009	0.000	0.000	0.000	0.000
693	A	927	HOH	0	0.034	0.008	31.534	-0.003	-0.003	0.000	0.000	0.000	0.000
694	A	928	HOH	0	-0.008	-0.016	28.956	-0.003	-0.003	0.000	0.000	0.000	0.000
695	A	929	HOH	0	-0.018	-0.015	13.476	-0.013	-0.013	0.000	0.000	0.000	0.000
696	A	930	HOH	0	-0.004	-0.013	37.937	0.002	0.002	0.000	0.000	0.000	0.000
697	A	931	HOH	0	-0.039	-0.026	15.819	0.017	0.017	0.000	0.000	0.000	0.000
698	A	932	HOH	0	-0.002	-0.003	37.182	0.002	0.002	0.000	0.000	0.000	0.000
699	A	933	HOH	0	-0.020	-0.012	32.338	0.004	0.004	0.000	0.000	0.000	0.000
700	A	934	HOH	0	-0.050	-0.041	17.892	-0.010	-0.010	0.000	0.000	0.000	0.000
702	A	936	HOH	0	-0.030	-0.038	28.684	-0.003	-0.003	0.000	0.000	0.000	0.000
703	A	937	HOH	0	-0.014	-0.010	26.163	-0.005	-0.005	0.000	0.000	0.000	0.000
704	A	938	HOH	0	-0.029	-0.028	37.419	0.000	0.000	0.000	0.000	0.000	0.000
705	A	939	HOH	0	-0.004	-0.003	19.890	0.002	0.002	0.000	0.000	0.000	0.000
706	A	940	HOH	0	0.042	0.026	26.736	0.002	0.002	0.000	0.000	0.000	0.000
707	A	941	HOH	0	0.031	0.017	17.967	0.002	0.002	0.000	0.000	0.000	0.000
708	A	942	HOH	0	-0.028	-0.037	13.686	0.026	0.026	0.000	0.000	0.000	0.000
709	A	943	HOH	0	-0.016	-0.013	18.755	0.012	0.012	0.000	0.000	0.000	0.000
710	A	944	HOH	0	0.003	0.005	34.088	0.000	0.000	0.000	0.000	0.000	0.000
711	A	945	HOH	0	-0.015	-0.012	9.573	0.025	0.025	0.000	0.000	0.000	0.000
712	A	946	HOH	0	-0.030	-0.018	15.136	0.003	0.003	0.000	0.000	0.000	0.000
713	A	947	HOH	0	0.009	-0.003	18.308	0.010	0.010	0.000	0.000	0.000	0.000
714	A	948	HOH	0	-0.017	-0.015	25.484	-0.003	-0.003	0.000	0.000	0.000	0.000
715	A	949	HOH	0	0.020	0.003	22.734	0.005	0.005	0.000	0.000	0.000	0.000
716	A	950	HOH	0	-0.006	-0.009	27.775	0.004	0.004	0.000	0.000	0.000	0.000
717	A	951	HOH	0	-0.021	-0.023	28.746	0.002	0.002	0.000	0.000	0.000	0.000
718	A	952	HOH	0	-0.054	-0.052	13.421	0.034	0.034	0.000	0.000	0.000	0.000
719	A	953	HOH	0	-0.015	-0.018	17.717	0.014	0.014	0.000	0.000	0.000	0.000
720	A	954	HOH	0	-0.021	-0.017	28.398	0.002	0.002	0.000	0.000	0.000	0.000
721	A	955	HOH	0	-0.004	0.001	28.144	-0.005	-0.005	0.000	0.000	0.000	0.000
722	A	956	HOH	0	-0.050	-0.034	32.219	-0.002	-0.002	0.000	0.000	0.000	0.000
723	A	957	HOH	0	-0.006	-0.002	39.924	0.001	0.001	0.000	0.000	0.000	0.000
724	A	958	HOH	0	0.030	0.014	33.783	0.002	0.002	0.000	0.000	0.000	0.000
725	A	959	HOH	0	-0.025	-0.020	10.865	0.013	0.013	0.000	0.000	0.000	0.000
726	A	960	HOH	0	0.008	0.002	16.302	0.000	0.000	0.000	0.000	0.000	0.000
727	A	961	HOH	0	0.025	0.012	20.074	0.010	0.010	0.000	0.000	0.000	0.000
728	A	962	HOH	0	-0.027	-0.019	41.695	-0.001	-0.001	0.000	0.000	0.000	0.000
729	A	963	HOH	0	-0.014	-0.016	37.766	0.001	0.001	0.000	0.000	0.000	0.000
730	A	964	HOH	0	-0.008	-0.017	11.551	0.035	0.035	0.000	0.000	0.000	0.000
731	A	965	HOH	0	0.018	0.009	37.066	0.001	0.001	0.000	0.000	0.000	0.000
732	A	966	HOH	0	-0.023	-0.017	1.838	-6.155	-10.174	8.721	-2.969	-1.735	-0.031
733	A	967	HOH	0	-0.003	-0.010	4.329	-1.311	-1.261	0.000	-0.028	-0.022	0.000
734	A	968	HOH	0	0.044	0.026	31.340	0.000	0.000	0.000	0.000	0.000	0.000
735	A	970	HOH	0	-0.008	0.000	12.520	0.007	0.007	0.000	0.000	0.000	0.000
736	A	971	HOH	0	-0.010	-0.022	26.828	0.001	0.001	0.000	0.000	0.000	0.000
737	A	972	HOH	0	-0.036	-0.034	17.355	0.000	0.000	0.000	0.000	0.000	0.000
738	A	973	HOH	0	-0.039	-0.034	47.100	0.001	0.001	0.000	0.000	0.000	0.000
739	A	975	HOH	0	0.013	0.001	11.546	-0.043	-0.043	0.000	0.000	0.000	0.000
740	A	976	HOH	0	-0.009	-0.010	13.671	0.037	0.037	0.000	0.000	0.000	0.000
741	A	978	HOH	0	-0.026	-0.017	33.648	0.001	0.001	0.000	0.000	0.000	0.000
742	A	979	HOH	0	0.010	-0.018	2.488	0.224	1.545	0.200	-0.949	-0.572	0.000
743	A	980	HOH	0	-0.003	-0.011	12.325	0.011	0.011	0.000	0.000	0.000	0.000
744	A	981	HOH	0	-0.032	-0.031	16.019	0.021	0.021	0.000	0.000	0.000	0.000
745	A	982	HOH	0	-0.024	-0.021	38.673	-0.001	-0.001	0.000	0.000	0.000	0.000
746	A	983	HOH	0	0.008	0.003	21.772	0.005	0.005	0.000	0.000	0.000	0.000
747	A	984	HOH	0	-0.005	-0.008	14.492	0.036	0.036	0.000	0.000	0.000	0.000
748	A	985	HOH	0	0.000	-0.021	17.902	0.018	0.018	0.000	0.000	0.000	0.000
749	A	987	HOH	0	0.040	0.018	1.799	-8.431	-14.470	10.763	-3.203	-1.522	-0.034
750	A	988	HOH	0	-0.036	-0.035	18.242	0.002	0.002	0.000	0.000	0.000	0.000
751	A	990	HOH	0	0.012	-0.002	22.471	0.002	0.002	0.000	0.000	0.000	0.000
752	A	991	HOH	0	0.045	0.021	13.557	0.041	0.041	0.000	0.000	0.000	0.000
753	A	992	HOH	0	0.004	-0.002	38.222	0.000	0.000	0.000	0.000	0.000	0.000
754	A	993	HOH	0	-0.002	0.001	13.450	0.013	0.013	0.000	0.000	0.000	0.000
755	A	994	HOH	0	0.004	-0.002	35.421	0.003	0.003	0.000	0.000	0.000	0.000
756	A	995	HOH	0	0.036	0.023	12.831	0.063	0.063	0.000	0.000	0.000	0.000
757	A	996	HOH	0	-0.018	-0.026	35.835	-0.002	-0.002	0.000	0.000	0.000	0.000
758	A	997	HOH	0	0.003	0.002	14.068	-0.029	-0.029	0.000	0.000	0.000	0.000
759	A	998	HOH	0	-0.007	-0.008	20.912	0.009	0.009	0.000	0.000	0.000	0.000
760	A	999	HOH	0	-0.017	-0.024	35.722	-0.001	-0.001	0.000	0.000	0.000	0.000
761	A	1000	HOH	0	0.007	0.011	27.034	0.003	0.003	0.000	0.000	0.000	0.000
762	A	1002	HOH	0	-0.015	-0.020	11.509	-0.048	-0.048	0.000	0.000	0.000	0.000
763	A	1003	HOH	0	-0.018	-0.022	16.657	-0.010	-0.010	0.000	0.000	0.000	0.000
764	A	1004	HOH	0	-0.005	-0.005	13.532	-0.028	-0.028	0.000	0.000	0.000	0.000
765	A	1005	HOH	0	-0.022	-0.012	15.852	-0.035	-0.035	0.000	0.000	0.000	0.000
766	A	701	NX7	0	0.002	0.004	20.760	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #701(A:935:HOH )