FMO DATABASE

FMODB ID: LLKR9

Calculation Name: 5RLV-A-Xray89

Preferred Name:

Target Type:

Ligand Name: n-(propan-2-yl)-1h-benzimidazol-2-amine

ligand 3-letter code: VWJ

PDB ID: 5RLV

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	774
LigandCharge	VWJ=1,CYM=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13465292.332094
FMO2-HF: Nuclear repulsion	13221432.61362
FMO2-HF: Total energy	-243859.718474
FMO2-MP2: Total energy	-244554.355371

3D Structure

Snapshot

Ligand structure

VWJ

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.
-47.426	-56.889	42.666	-19.613	-13.591	0.029

Interactive mode: IFIE and PIEDA for fragment #701(A:930:HOH )

Summations of interaction energy for fragment #701(A:930: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.
-47.426	-56.889	42.666	-19.613	-13.591	-0.029

Interaction energy analysis for fragmet #701(A:930:HOH )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.036

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	0.018	0.006	12.824	-0.009	-0.009	0.000	0.000	0.000	0.000
2	A	2	VAL	0	-0.003	-0.013	13.653	0.110	0.110	0.000	0.000	0.000	0.000
3	A	3	GLY	0	0.042	0.026	16.063	-0.064	-0.064	0.000	0.000	0.000	0.000
4	A	4	ALA	0	-0.007	0.001	17.335	0.025	0.025	0.000	0.000	0.000	0.000
5	A	5	CYS	0	-0.022	0.043	15.946	0.051	0.051	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.000	-0.006	15.779	-0.079	-0.079	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.057	-0.045	15.756	-0.014	-0.014	0.000	0.000	0.000	0.000
8	A	8	CYS	0	0.012	-0.016	18.961	-0.027	-0.027	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.029	0.018	20.066	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.012	-0.012	17.998	0.016	0.016	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.089	0.047	17.795	0.068	0.068	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.021	-0.018	12.390	0.057	0.057	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.036	0.007	11.686	-0.074	-0.074	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.026	0.014	7.321	-0.073	-0.073	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.890	0.969	8.687	-1.000	-1.000	0.000	0.000	0.000	0.000
16	A	16	CYM	-1	-0.811	-0.660	7.302	2.293	2.293	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.001	-0.025	6.497	-0.520	-0.520	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.026	-0.013	7.578	-0.437	-0.437	0.000	0.000	0.000	0.000
19	A	19	CYS	0	-0.029	-0.112	9.207	-0.218	-0.218	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.007	0.010	12.129	0.027	0.027	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.738	0.854	14.908	-0.297	-0.297	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.887	0.971	10.966	-0.344	-0.344	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.028	0.017	12.256	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.024	0.004	11.972	0.198	0.198	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.030	-0.015	9.908	-0.134	-0.134	0.000	0.000	0.000	0.000
26	A	26	CYS	0	0.056	-0.002	11.821	0.109	0.109	0.000	0.000	0.000	0.000
27	A	27	CYS	0	0.008	0.017	11.373	0.062	0.062	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.838	0.904	12.114	-0.505	-0.505	0.000	0.000	0.000	0.000
29	A	29	CYS	0	0.046	0.009	14.289	-0.053	-0.053	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.027	-0.030	7.663	0.116	0.116	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.020	0.031	9.296	0.237	0.237	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.777	-0.890	10.802	0.568	0.568	0.000	0.000	0.000	0.000
33	A	33	HIS	1	0.746	0.809	9.264	-1.234	-1.234	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.012	0.023	6.104	-0.158	-0.158	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.027	-0.011	8.845	-0.266	-0.266	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.032	-0.012	11.382	-0.162	-0.162	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.042	-0.023	11.413	-0.043	-0.043	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.022	0.016	10.858	0.053	0.053	0.000	0.000	0.000	0.000
39	A	39	HIS	0	0.016	-0.008	8.387	-0.364	-0.364	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.869	0.940	4.724	0.054	0.089	-0.001	-0.003	-0.031	0.000
41	A	41	LEU	0	-0.004	0.016	2.433	-2.005	0.753	1.331	-2.226	-1.863	0.011
42	A	42	VAL	0	0.012	0.005	1.889	-7.262	-10.420	9.098	-3.342	-2.598	0.046
43	A	43	LEU	0	-0.021	-0.023	3.452	-2.284	-1.802	0.043	-0.184	-0.341	0.000
44	A	44	SER	0	0.055	0.020	6.331	0.167	0.167	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.032	-0.020	8.824	-0.118	-0.118	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.043	0.034	9.279	0.049	0.049	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.025	-0.016	4.984	0.474	0.474	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.042	-0.039	2.234	-1.797	-0.699	1.651	-1.206	-1.543	0.005
49	A	49	VAL	0	0.029	0.023	1.692	-15.266	-22.881	16.208	-6.236	-2.357	-0.055
50	A	50	CYS	0	-0.031	0.023	4.608	1.317	1.358	-0.001	-0.015	-0.025	0.000
51	A	51	ASN	0	-0.015	-0.015	7.839	0.087	0.087	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.013	0.001	10.501	0.150	0.150	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.031	0.001	12.902	-0.096	-0.096	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.004	0.008	14.630	0.017	0.017	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.082	-0.040	11.041	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.871	-0.930	9.855	-1.261	-1.261	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.010	-0.020	6.288	-0.201	-0.201	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.027	-0.009	3.865	-0.302	0.229	0.002	-0.308	-0.226	-0.001
59	A	59	ASP	-1	-0.815	-0.880	1.732	-14.542	-20.552	12.885	-4.496	-2.379	-0.048
60	A	60	VAL	0	0.062	0.014	2.538	-2.090	-0.580	1.323	-1.128	-1.704	0.009
61	A	61	THR	0	-0.053	-0.066	3.529	-0.708	-0.329	0.072	-0.197	-0.254	0.003
62	A	62	GLN	0	-0.101	-0.033	6.136	0.107	0.107	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.017	0.010	3.189	-0.691	-0.205	0.055	-0.272	-0.270	0.001
64	A	64	TYR	0	-0.011	-0.016	7.312	0.528	0.528	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.002	0.011	9.209	-0.175	-0.175	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.004	-0.017	11.211	0.030	0.030	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.019	0.005	14.071	-0.038	-0.038	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.009	-0.008	14.373	0.049	0.049	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.006	0.008	11.178	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	70	TYR	0	0.026	-0.007	6.635	0.259	0.259	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.038	0.023	8.690	-0.218	-0.218	0.000	0.000	0.000	0.000
72	A	72	CYS	0	0.011	0.027	8.975	0.082	0.082	0.000	0.000	0.000	0.000
73	A	73	LYS	1	1.017	0.980	9.912	0.444	0.444	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.022	-0.024	13.022	0.077	0.077	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.070	0.020	12.588	0.066	0.066	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.839	0.973	12.700	0.223	0.223	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.045	0.043	14.176	0.028	0.028	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.024	0.019	17.178	0.011	0.011	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.002	0.003	19.094	0.017	0.017	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.016	-0.041	13.737	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.002	0.014	13.542	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.010	0.012	11.143	-0.035	-0.035	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.021	-0.010	5.047	0.124	0.124	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.044	-0.002	6.964	0.347	0.347	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.055	0.023	9.843	-0.215	-0.215	0.000	0.000	0.000	0.000
86	A	86	ASN	0	0.010	0.004	13.661	0.073	0.073	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.017	0.015	14.948	0.008	0.008	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.063	-0.053	12.853	0.029	0.029	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.068	0.029	6.283	-0.019	-0.019	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.021	0.013	9.381	-0.096	-0.096	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.093	0.050	9.089	0.313	0.313	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.001	0.000	11.433	-0.115	-0.115	0.000	0.000	0.000	0.000
93	A	93	TYR	0	0.022	-0.007	14.935	0.047	0.047	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.897	0.963	14.846	-0.469	-0.469	0.000	0.000	0.000	0.000
95	A	95	NME	0	-0.006	0.014	16.567	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	102	ACE	0	0.053	0.010	22.234	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	103	VAL	0	-0.021	-0.010	15.647	0.033	0.033	0.000	0.000	0.000	0.000
98	A	104	THR	0	0.067	0.032	17.808	0.042	0.042	0.000	0.000	0.000	0.000
99	A	105	ASP	-1	-0.799	-0.876	19.593	0.269	0.269	0.000	0.000	0.000	0.000
100	A	106	PHE	0	0.002	-0.013	12.919	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	107	ASN	0	0.047	0.019	14.351	0.099	0.099	0.000	0.000	0.000	0.000
102	A	108	ALA	0	0.042	0.039	16.608	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	109	ILE	0	0.019	0.010	19.388	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	110	ALA	0	-0.034	-0.014	14.139	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	111	THR	0	0.009	-0.003	14.117	-0.020	-0.020	0.000	0.000	0.000	0.000
106	A	112	CYS	0	-0.039	0.037	16.531	-0.042	-0.042	0.000	0.000	0.000	0.000
107	A	113	ASP	-1	-0.741	-0.796	19.894	0.093	0.093	0.000	0.000	0.000	0.000
108	A	114	TRP	0	-0.009	-0.015	20.733	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	115	THR	0	0.008	-0.004	25.054	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	116	ASN	0	-0.008	-0.002	25.344	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	117	ALA	0	0.065	0.031	28.394	0.010	0.010	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.030	0.009	28.735	0.008	0.008	0.000	0.000	0.000	0.000
113	A	119	ASP	-1	-0.735	-0.835	24.761	0.149	0.149	0.000	0.000	0.000	0.000
114	A	120	TYR	0	-0.010	-0.033	26.123	0.021	0.021	0.000	0.000	0.000	0.000
115	A	121	ILE	0	0.003	0.017	28.759	0.005	0.005	0.000	0.000	0.000	0.000
116	A	122	LEU	0	0.069	0.049	22.722	0.005	0.005	0.000	0.000	0.000	0.000
117	A	123	ALA	0	-0.044	-0.022	25.387	0.014	0.014	0.000	0.000	0.000	0.000
118	A	124	ASN	0	-0.048	-0.050	26.315	0.000	0.000	0.000	0.000	0.000	0.000
119	A	125	THR	0	0.003	0.009	28.459	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	126	CYS	0	-0.085	-0.002	24.501	0.004	0.004	0.000	0.000	0.000	0.000
121	A	127	THR	0	0.023	-0.004	23.571	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.675	-0.808	25.997	0.183	0.183	0.000	0.000	0.000	0.000
123	A	129	ARG	1	0.929	0.966	20.991	-0.347	-0.347	0.000	0.000	0.000	0.000
124	A	130	LEU	0	0.023	0.011	19.217	0.020	0.020	0.000	0.000	0.000	0.000
125	A	131	LYS	1	0.852	0.947	22.475	-0.167	-0.167	0.000	0.000	0.000	0.000
126	A	132	LEU	0	0.011	0.014	23.709	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	133	PHE	0	0.027	0.016	15.608	0.000	0.000	0.000	0.000	0.000	0.000
128	A	134	ALA	0	0.021	-0.001	20.811	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	135	ALA	0	-0.032	-0.003	22.554	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.739	-0.861	20.621	0.272	0.272	0.000	0.000	0.000	0.000
131	A	137	THR	0	0.000	-0.005	18.379	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	138	LEU	0	-0.036	0.029	20.546	-0.022	-0.022	0.000	0.000	0.000	0.000
133	A	139	LYS	1	0.965	0.995	23.853	-0.130	-0.130	0.000	0.000	0.000	0.000
134	A	140	ALA	0	-0.027	-0.018	20.600	-0.018	-0.018	0.000	0.000	0.000	0.000
135	A	141	THR	0	0.014	-0.002	21.005	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.815	-0.875	22.492	0.084	0.084	0.000	0.000	0.000	0.000
137	A	143	GLU	-1	-0.807	-0.879	25.110	0.050	0.050	0.000	0.000	0.000	0.000
138	A	144	THR	0	-0.026	-0.036	20.419	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	145	PHE	0	-0.009	0.010	23.713	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.832	0.910	25.912	-0.067	-0.067	0.000	0.000	0.000	0.000
141	A	147	LEU	0	-0.011	-0.015	23.923	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	148	SER	0	-0.038	-0.018	26.361	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	149	TYR	0	-0.040	-0.027	28.283	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	150	GLY	0	-0.022	-0.002	32.017	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	151	ILE	0	-0.005	-0.007	34.073	0.006	0.006	0.000	0.000	0.000	0.000
146	A	152	ALA	0	-0.019	-0.014	36.936	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	153	THR	0	0.021	0.002	40.744	0.001	0.001	0.000	0.000	0.000	0.000
148	A	154	VAL	0	0.000	0.002	43.065	0.000	0.000	0.000	0.000	0.000	0.000
149	A	155	ARG	1	0.880	0.945	46.688	0.010	0.010	0.000	0.000	0.000	0.000
150	A	156	GLU	-1	-0.906	-0.962	49.311	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	157	VAL	0	-0.010	-0.010	51.915	0.001	0.001	0.000	0.000	0.000	0.000
152	A	158	LEU	0	-0.052	-0.005	53.567	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	159	SER	0	0.014	-0.038	55.927	0.000	0.000	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.858	-0.897	55.301	0.007	0.007	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.846	0.895	53.231	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	162	GLU	-1	-0.842	-0.898	52.804	0.006	0.006	0.000	0.000	0.000	0.000
157	A	163	LEU	0	-0.043	-0.015	47.267	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	164	HIS	0	0.048	0.030	50.047	0.000	0.000	0.000	0.000	0.000	0.000
159	A	165	LEU	0	0.000	-0.007	43.552	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	166	SER	0	-0.020	-0.016	44.037	0.000	0.000	0.000	0.000	0.000	0.000
161	A	167	TRP	0	-0.019	-0.012	38.155	0.001	0.001	0.000	0.000	0.000	0.000
162	A	168	GLU	-1	-0.802	-0.875	33.654	-0.035	-0.035	0.000	0.000	0.000	0.000
163	A	169	VAL	0	0.014	0.002	37.080	0.002	0.002	0.000	0.000	0.000	0.000
164	A	170	GLY	0	0.003	0.003	34.039	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	171	LYS	1	0.906	0.951	29.399	0.039	0.039	0.000	0.000	0.000	0.000
166	A	172	PRO	0	-0.018	0.003	31.646	0.002	0.002	0.000	0.000	0.000	0.000
167	A	173	ARG	1	0.938	0.960	34.690	0.017	0.017	0.000	0.000	0.000	0.000
168	A	174	PRO	0	0.000	0.015	35.207	0.002	0.002	0.000	0.000	0.000	0.000
169	A	175	PRO	0	-0.033	-0.027	36.491	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	176	LEU	0	-0.006	0.010	39.445	0.002	0.002	0.000	0.000	0.000	0.000
171	A	177	ASN	0	0.009	0.002	40.460	0.001	0.001	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.873	0.906	42.878	-0.027	-0.027	0.000	0.000	0.000	0.000
173	A	179	ASN	0	-0.102	-0.054	38.861	0.004	0.004	0.000	0.000	0.000	0.000
174	A	180	TYR	0	-0.019	0.007	34.225	0.006	0.006	0.000	0.000	0.000	0.000
175	A	181	VAL	0	-0.006	0.003	37.883	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	182	PHE	0	-0.011	-0.018	37.284	0.001	0.001	0.000	0.000	0.000	0.000
177	A	183	THR	0	-0.009	-0.014	36.838	0.003	0.003	0.000	0.000	0.000	0.000
178	A	184	GLY	0	0.049	0.027	38.830	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	185	TYR	0	-0.071	-0.042	35.418	0.003	0.003	0.000	0.000	0.000	0.000
180	A	186	NME	0	0.074	0.083	41.345	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	193	ACE	0	0.066	0.001	41.753	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	194	GLN	0	-0.060	-0.050	37.799	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	195	ILE	0	-0.047	-0.002	41.331	0.001	0.001	0.000	0.000	0.000	0.000
184	A	196	GLY	0	0.015	0.012	42.409	0.001	0.001	0.000	0.000	0.000	0.000
185	A	197	GLU	-1	-0.880	-0.950	38.822	0.034	0.034	0.000	0.000	0.000	0.000
186	A	198	TYR	0	0.035	0.035	41.699	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	199	THR	0	-0.025	0.006	42.028	0.002	0.002	0.000	0.000	0.000	0.000
188	A	200	PHE	0	0.016	0.005	42.064	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	201	GLU	-1	-0.763	-0.853	45.335	0.024	0.024	0.000	0.000	0.000	0.000
190	A	202	LYS	1	0.879	0.939	47.060	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	203	NME	0	0.033	0.025	49.368	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	206	ACE	0	0.022	0.001	53.752	0.000	0.000	0.000	0.000	0.000	0.000
193	A	207	ASH	0	-0.095	-0.053	49.771	0.000	0.000	0.000	0.000	0.000	0.000
194	A	208	ALA	0	0.032	0.020	51.697	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	209	VAL	0	-0.013	0.002	46.807	0.001	0.001	0.000	0.000	0.000	0.000
196	A	210	VAL	0	0.029	0.010	49.951	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	211	TYR	0	-0.075	-0.048	47.944	0.001	0.001	0.000	0.000	0.000	0.000
198	A	212	ARG	1	0.830	0.899	45.654	-0.020	-0.020	0.000	0.000	0.000	0.000
199	A	213	GLY	0	0.034	0.006	46.757	0.002	0.002	0.000	0.000	0.000	0.000
200	A	214	THR	0	-0.075	-0.052	43.803	0.000	0.000	0.000	0.000	0.000	0.000
201	A	215	THR	0	0.004	0.013	45.829	0.001	0.001	0.000	0.000	0.000	0.000
202	A	216	THR	0	0.007	-0.006	48.190	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	217	TYR	0	0.031	-0.002	47.957	0.000	0.000	0.000	0.000	0.000	0.000
204	A	218	LYS	1	0.918	0.972	51.119	0.000	0.000	0.000	0.000	0.000	0.000
205	A	219	LEU	0	-0.021	-0.003	46.617	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	220	ASN	0	-0.013	-0.010	47.678	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	221	VAL	0	0.007	-0.008	48.322	0.000	0.000	0.000	0.000	0.000	0.000
208	A	222	GLY	0	-0.009	0.004	46.283	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	223	ASP	-1	-0.814	-0.900	44.060	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	224	TYR	0	-0.064	-0.043	36.700	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	225	PHE	0	-0.006	-0.006	39.756	0.002	0.002	0.000	0.000	0.000	0.000
212	A	226	VAL	0	0.022	-0.008	33.035	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	227	LEU	0	-0.024	0.000	33.120	0.003	0.003	0.000	0.000	0.000	0.000
214	A	228	THR	0	0.041	0.023	32.621	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	229	SER	0	-0.016	0.000	27.795	0.006	0.006	0.000	0.000	0.000	0.000
216	A	230	HIS	0	-0.058	-0.028	28.997	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	231	THR	0	0.024	0.002	23.851	0.005	0.005	0.000	0.000	0.000	0.000
218	A	232	VAL	0	0.001	0.022	23.311	0.000	0.000	0.000	0.000	0.000	0.000
219	A	233	MET	0	0.031	0.018	23.257	0.022	0.022	0.000	0.000	0.000	0.000
220	A	234	PRO	0	0.030	0.011	21.162	0.002	0.002	0.000	0.000	0.000	0.000
221	A	235	LEU	0	-0.055	0.004	23.301	-0.027	-0.027	0.000	0.000	0.000	0.000
222	A	236	SER	0	0.003	0.013	24.196	0.019	0.019	0.000	0.000	0.000	0.000
223	A	237	ALA	0	-0.020	0.003	26.346	0.010	0.010	0.000	0.000	0.000	0.000
224	A	238	PRO	0	0.035	0.034	28.746	0.008	0.008	0.000	0.000	0.000	0.000
225	A	239	THR	0	-0.034	-0.036	29.295	-0.015	-0.015	0.000	0.000	0.000	0.000
226	A	240	LEU	0	-0.001	0.010	31.690	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	241	VAL	0	0.010	0.019	33.606	0.011	0.011	0.000	0.000	0.000	0.000
228	A	242	PRO	0	0.015	-0.002	33.759	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	243	GLN	0	0.007	-0.005	36.202	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	244	GLU	-1	-0.823	-0.869	39.829	0.104	0.104	0.000	0.000	0.000	0.000
231	A	245	HIS	0	0.041	0.023	42.631	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	246	TYR	0	-0.101	-0.070	43.730	0.000	0.000	0.000	0.000	0.000	0.000
233	A	247	VAL	0	0.052	0.021	49.115	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	248	ARG	1	0.939	0.973	49.605	-0.069	-0.069	0.000	0.000	0.000	0.000
235	A	249	ILE	0	0.036	0.012	52.061	0.003	0.003	0.000	0.000	0.000	0.000
236	A	250	THR	0	-0.020	0.005	48.066	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	251	GLY	0	-0.013	-0.006	49.991	0.002	0.002	0.000	0.000	0.000	0.000
238	A	252	LEU	0	0.001	0.006	49.980	0.000	0.000	0.000	0.000	0.000	0.000
239	A	253	TYR	0	-0.001	-0.011	53.288	0.000	0.000	0.000	0.000	0.000	0.000
240	A	254	PRO	0	-0.017	0.001	57.086	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	255	THR	0	0.016	0.015	58.928	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	256	LEU	0	-0.032	-0.016	62.269	0.001	0.001	0.000	0.000	0.000	0.000
243	A	257	ASN	0	-0.012	-0.001	65.189	0.000	0.000	0.000	0.000	0.000	0.000
244	A	258	ILE	0	0.006	-0.005	60.726	0.001	0.001	0.000	0.000	0.000	0.000
245	A	259	SER	0	0.017	-0.005	64.104	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	260	ASP	-1	-0.804	-0.908	64.346	0.033	0.033	0.000	0.000	0.000	0.000
247	A	261	GLU	-1	-0.787	-0.843	63.510	0.033	0.033	0.000	0.000	0.000	0.000
248	A	262	PHE	0	-0.081	-0.027	58.573	0.001	0.001	0.000	0.000	0.000	0.000
249	A	263	SER	0	0.086	0.033	60.619	0.002	0.002	0.000	0.000	0.000	0.000
250	A	264	SER	0	-0.012	-0.010	59.403	0.000	0.000	0.000	0.000	0.000	0.000
251	A	265	ASN	0	-0.039	0.004	56.267	0.001	0.001	0.000	0.000	0.000	0.000
252	A	266	VAL	0	0.059	0.047	56.730	0.002	0.002	0.000	0.000	0.000	0.000
253	A	267	ALA	0	0.049	0.025	57.330	0.002	0.002	0.000	0.000	0.000	0.000
254	A	268	ASN	0	-0.038	-0.039	53.243	0.003	0.003	0.000	0.000	0.000	0.000
255	A	269	TYR	0	0.023	0.010	52.590	0.002	0.002	0.000	0.000	0.000	0.000
256	A	270	GLN	0	-0.012	0.009	53.403	0.002	0.002	0.000	0.000	0.000	0.000
257	A	271	LYS	1	0.905	0.964	48.707	-0.066	-0.066	0.000	0.000	0.000	0.000
258	A	272	VAL	0	-0.036	-0.009	48.312	0.003	0.003	0.000	0.000	0.000	0.000
259	A	273	GLY	0	0.048	0.025	48.428	0.003	0.003	0.000	0.000	0.000	0.000
260	A	274	MET	0	-0.065	-0.035	50.184	0.000	0.000	0.000	0.000	0.000	0.000
261	A	275	GLN	0	0.028	-0.006	45.048	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	276	LYS	1	0.828	0.942	39.893	-0.104	-0.104	0.000	0.000	0.000	0.000
263	A	277	TYR	0	-0.008	-0.018	38.265	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	278	SER	0	0.038	0.021	42.633	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	279	THR	0	-0.035	-0.035	41.640	0.000	0.000	0.000	0.000	0.000	0.000
266	A	280	LEU	0	0.004	-0.010	44.548	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	281	GLN	0	0.020	0.004	46.748	0.002	0.002	0.000	0.000	0.000	0.000
268	A	282	GLY	0	0.012	-0.007	48.008	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	283	PRO	0	-0.003	0.016	50.358	0.000	0.000	0.000	0.000	0.000	0.000
270	A	284	PRO	0	0.003	0.024	51.087	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	285	GLY	0	0.048	0.034	53.132	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	286	THR	0	-0.050	-0.036	53.393	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	287	GLY	0	0.008	0.002	55.709	0.000	0.000	0.000	0.000	0.000	0.000
274	A	288	LYS	1	0.884	0.965	47.974	-0.052	-0.052	0.000	0.000	0.000	0.000
275	A	289	SER	0	0.068	0.024	52.174	0.001	0.001	0.000	0.000	0.000	0.000
276	A	290	HIS	0	-0.027	-0.026	53.086	0.000	0.000	0.000	0.000	0.000	0.000
277	A	291	PHE	0	0.035	0.018	50.461	0.000	0.000	0.000	0.000	0.000	0.000
278	A	292	ALA	0	0.036	0.015	50.264	0.001	0.001	0.000	0.000	0.000	0.000
279	A	293	ILE	0	-0.015	0.004	51.785	0.001	0.001	0.000	0.000	0.000	0.000
280	A	294	GLY	0	0.043	-0.008	54.727	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	295	LEU	0	-0.043	-0.009	49.880	0.000	0.000	0.000	0.000	0.000	0.000
282	A	296	ALA	0	-0.004	0.001	53.865	0.001	0.001	0.000	0.000	0.000	0.000
283	A	297	LEU	0	0.002	0.007	55.096	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	298	TYR	0	0.007	0.008	56.201	0.000	0.000	0.000	0.000	0.000	0.000
285	A	299	TYR	0	-0.014	-0.043	53.089	0.000	0.000	0.000	0.000	0.000	0.000
286	A	300	PRO	0	0.062	0.053	55.327	0.001	0.001	0.000	0.000	0.000	0.000
287	A	301	SER	0	0.018	0.021	56.459	0.000	0.000	0.000	0.000	0.000	0.000
288	A	302	ALA	0	-0.046	-0.012	51.428	0.001	0.001	0.000	0.000	0.000	0.000
289	A	303	ARG	1	0.852	0.933	45.506	-0.061	-0.061	0.000	0.000	0.000	0.000
290	A	304	ILE	0	-0.033	-0.025	48.196	0.004	0.004	0.000	0.000	0.000	0.000
291	A	305	VAL	0	-0.008	0.000	43.089	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	306	TYR	0	-0.028	-0.033	45.408	0.003	0.003	0.000	0.000	0.000	0.000
293	A	307	THR	0	-0.021	-0.028	40.460	0.000	0.000	0.000	0.000	0.000	0.000
294	A	308	ALA	0	0.025	0.007	41.604	0.001	0.001	0.000	0.000	0.000	0.000
295	A	309	CYS	0	-0.057	-0.015	36.981	0.000	0.000	0.000	0.000	0.000	0.000
296	A	310	SER	0	0.019	0.008	39.605	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	311	HIS	0	0.092	0.024	41.972	0.000	0.000	0.000	0.000	0.000	0.000
298	A	312	ALA	0	0.045	0.045	45.204	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	313	ALA	0	0.042	0.025	44.695	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	314	VAL	0	0.021	0.008	44.140	0.000	0.000	0.000	0.000	0.000	0.000
301	A	315	ASP	-1	-0.684	-0.829	47.146	0.039	0.039	0.000	0.000	0.000	0.000
302	A	316	ALA	0	-0.013	0.008	50.181	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	317	LEU	0	-0.021	-0.011	47.294	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	318	CYS	0	-0.070	-0.022	50.293	0.000	0.000	0.000	0.000	0.000	0.000
305	A	319	GLU	-1	-0.885	-0.945	53.039	0.031	0.031	0.000	0.000	0.000	0.000
306	A	320	LYS	1	0.775	0.915	54.734	-0.039	-0.039	0.000	0.000	0.000	0.000
307	A	321	ALA	0	0.030	0.005	54.119	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	322	LEU	0	0.007	0.008	56.173	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	323	LYS	1	0.853	0.951	58.806	-0.032	-0.032	0.000	0.000	0.000	0.000
310	A	324	TYR	0	-0.123	-0.092	59.101	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	325	LEU	0	0.026	0.015	55.214	0.001	0.001	0.000	0.000	0.000	0.000
312	A	326	PRO	0	-0.012	0.000	59.247	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	327	ILE	0	0.060	0.030	58.368	0.001	0.001	0.000	0.000	0.000	0.000
314	A	328	ASP	-1	-0.846	-0.914	57.849	0.034	0.034	0.000	0.000	0.000	0.000
315	A	329	LYS	1	0.852	0.933	55.888	-0.036	-0.036	0.000	0.000	0.000	0.000
316	A	330	CYS	0	-0.052	-0.009	53.368	0.003	0.003	0.000	0.000	0.000	0.000
317	A	331	SER	0	-0.053	-0.045	49.905	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	332	ARG	1	0.829	0.899	45.431	-0.041	-0.041	0.000	0.000	0.000	0.000
319	A	333	ILE	0	-0.023	-0.021	43.297	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	334	ILE	0	0.043	0.023	45.083	0.002	0.002	0.000	0.000	0.000	0.000
321	A	335	PRO	0	-0.041	-0.016	40.360	0.000	0.000	0.000	0.000	0.000	0.000
322	A	336	ALA	0	0.060	0.016	41.536	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	337	ARG	1	0.928	0.970	37.547	-0.033	-0.033	0.000	0.000	0.000	0.000
324	A	338	ALA	0	0.034	0.013	41.535	0.003	0.003	0.000	0.000	0.000	0.000
325	A	339	ARG	1	0.901	0.957	38.828	-0.050	-0.050	0.000	0.000	0.000	0.000
326	A	340	VAL	0	-0.038	-0.023	43.470	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	341	GLU	-1	-0.909	-0.940	46.724	0.024	0.024	0.000	0.000	0.000	0.000
328	A	342	CYS	0	-0.107	-0.069	48.190	0.002	0.002	0.000	0.000	0.000	0.000
329	A	343	PHE	0	0.010	-0.002	50.262	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	344	ASP	-1	-0.802	-0.875	52.247	0.027	0.027	0.000	0.000	0.000	0.000
331	A	345	LYS	1	0.840	0.901	54.981	-0.026	-0.026	0.000	0.000	0.000	0.000
332	A	346	PHE	0	0.003	0.007	52.521	0.000	0.000	0.000	0.000	0.000	0.000
333	A	347	LYS	1	0.984	1.000	52.117	-0.037	-0.037	0.000	0.000	0.000	0.000
334	A	348	VAL	0	0.072	0.047	49.304	0.002	0.002	0.000	0.000	0.000	0.000
335	A	349	ASN	0	-0.029	-0.012	45.990	0.001	0.001	0.000	0.000	0.000	0.000
336	A	350	SER	0	-0.057	-0.043	48.047	0.001	0.001	0.000	0.000	0.000	0.000
337	A	351	THR	0	0.028	-0.009	43.943	0.000	0.000	0.000	0.000	0.000	0.000
338	A	352	LEU	0	-0.017	-0.014	46.951	0.004	0.004	0.000	0.000	0.000	0.000
339	A	353	GLU	-1	-0.774	-0.807	49.421	0.039	0.039	0.000	0.000	0.000	0.000
340	A	354	GLN	0	-0.050	-0.037	50.389	0.001	0.001	0.000	0.000	0.000	0.000
341	A	355	TYR	0	-0.011	-0.035	50.823	0.002	0.002	0.000	0.000	0.000	0.000
342	A	356	VAL	0	0.006	0.019	45.503	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	357	PHE	0	0.026	0.006	47.237	0.003	0.003	0.000	0.000	0.000	0.000
344	A	358	CYS	0	-0.010	0.005	41.343	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	359	THR	0	0.009	0.011	40.562	0.004	0.004	0.000	0.000	0.000	0.000
346	A	360	VAL	0	0.040	0.012	35.328	0.001	0.001	0.000	0.000	0.000	0.000
347	A	361	ASN	0	-0.008	-0.010	34.901	0.009	0.009	0.000	0.000	0.000	0.000
348	A	362	ALA	0	-0.050	-0.019	36.191	0.001	0.001	0.000	0.000	0.000	0.000
349	A	363	LEU	0	-0.022	0.006	37.550	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	364	PRO	0	0.025	0.019	38.045	0.002	0.002	0.000	0.000	0.000	0.000
351	A	365	GLU	-1	-0.902	-0.952	34.808	0.104	0.104	0.000	0.000	0.000	0.000
352	A	366	THR	0	-0.041	-0.030	38.410	-0.006	-0.006	0.000	0.000	0.000	0.000
353	A	367	THR	0	0.008	-0.007	40.465	0.005	0.005	0.000	0.000	0.000	0.000
354	A	368	ALA	0	-0.003	0.001	43.000	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	369	ASP	-1	-0.722	-0.784	44.990	0.065	0.065	0.000	0.000	0.000	0.000
356	A	370	ILE	0	0.019	-0.010	46.326	0.003	0.003	0.000	0.000	0.000	0.000
357	A	371	VAL	0	0.011	0.024	40.973	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	372	VAL	0	-0.010	-0.003	44.310	0.002	0.002	0.000	0.000	0.000	0.000
359	A	373	PHE	0	0.005	-0.011	36.762	0.000	0.000	0.000	0.000	0.000	0.000
360	A	374	ASP	-1	-0.714	-0.793	42.731	0.057	0.057	0.000	0.000	0.000	0.000
361	A	375	GLU	-1	-0.727	-0.789	42.896	0.057	0.057	0.000	0.000	0.000	0.000
362	A	376	ILE	0	0.019	0.014	38.908	0.002	0.002	0.000	0.000	0.000	0.000
363	A	377	SER	0	0.024	0.015	39.263	0.005	0.005	0.000	0.000	0.000	0.000
364	A	378	MET	0	-0.034	0.013	38.848	0.003	0.003	0.000	0.000	0.000	0.000
365	A	379	ALA	0	-0.011	0.007	36.406	0.001	0.001	0.000	0.000	0.000	0.000
366	A	380	THR	0	-0.008	-0.009	31.105	0.005	0.005	0.000	0.000	0.000	0.000
367	A	381	ASN	0	0.047	-0.020	28.948	-0.009	-0.009	0.000	0.000	0.000	0.000
368	A	382	TYR	0	-0.020	-0.024	25.447	-0.004	-0.004	0.000	0.000	0.000	0.000
369	A	383	ASP	-1	-0.771	-0.843	29.434	0.101	0.101	0.000	0.000	0.000	0.000
370	A	384	LEU	0	-0.053	-0.016	32.659	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	385	SER	0	0.024	0.026	28.827	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	386	VAL	0	0.010	-0.004	30.420	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	387	VAL	0	0.014	0.008	32.212	-0.005	-0.005	0.000	0.000	0.000	0.000
374	A	388	ASN	0	-0.027	0.007	33.113	-0.013	-0.013	0.000	0.000	0.000	0.000
375	A	389	ALA	0	-0.003	0.012	31.002	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	390	ARG	1	0.859	0.941	32.613	-0.097	-0.097	0.000	0.000	0.000	0.000
377	A	391	LEU	0	0.024	0.012	36.016	-0.007	-0.007	0.000	0.000	0.000	0.000
378	A	392	ARG	1	0.820	0.911	34.176	-0.113	-0.113	0.000	0.000	0.000	0.000
379	A	393	ALA	0	0.036	-0.005	39.569	-0.006	-0.006	0.000	0.000	0.000	0.000
380	A	394	LYS	1	0.734	0.880	42.088	-0.061	-0.061	0.000	0.000	0.000	0.000
381	A	395	HIS	1	0.794	0.882	44.257	-0.071	-0.071	0.000	0.000	0.000	0.000
382	A	396	TYR	0	-0.011	-0.011	38.441	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	397	VAL	0	0.001	-0.001	42.806	0.000	0.000	0.000	0.000	0.000	0.000
384	A	398	TYR	0	-0.008	-0.006	37.384	0.000	0.000	0.000	0.000	0.000	0.000
385	A	399	ILE	0	0.010	0.000	43.143	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	400	GLY	0	0.012	-0.008	44.598	0.000	0.000	0.000	0.000	0.000	0.000
387	A	401	ASP	-1	-0.693	-0.823	44.790	0.055	0.055	0.000	0.000	0.000	0.000
388	A	402	PRO	0	0.044	0.026	41.856	0.000	0.000	0.000	0.000	0.000	0.000
389	A	403	ALA	0	0.030	0.035	43.179	0.001	0.001	0.000	0.000	0.000	0.000
390	A	404	GLN	0	-0.071	-0.051	45.022	-0.006	-0.006	0.000	0.000	0.000	0.000
391	A	405	LEU	0	0.000	0.010	42.511	0.003	0.003	0.000	0.000	0.000	0.000
392	A	406	PRO	0	0.016	0.031	37.120	0.001	0.001	0.000	0.000	0.000	0.000
393	A	407	ALA	0	0.042	0.015	35.440	-0.005	-0.005	0.000	0.000	0.000	0.000
394	A	408	PRO	0	-0.048	-0.016	35.984	0.003	0.003	0.000	0.000	0.000	0.000
395	A	409	ARG	1	0.827	0.928	30.952	-0.095	-0.095	0.000	0.000	0.000	0.000
396	A	410	THR	0	-0.026	-0.027	30.479	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	411	LEU	0	0.018	0.018	25.247	-0.007	-0.007	0.000	0.000	0.000	0.000
398	A	412	LEU	0	-0.068	0.005	29.287	-0.004	-0.004	0.000	0.000	0.000	0.000
399	A	413	THR	0	0.000	0.007	30.567	-0.005	-0.005	0.000	0.000	0.000	0.000
400	A	414	LYS	1	0.852	0.948	27.122	-0.064	-0.064	0.000	0.000	0.000	0.000
401	A	415	GLY	0	0.069	0.031	32.134	0.008	0.008	0.000	0.000	0.000	0.000
402	A	416	THR	0	0.011	0.003	34.671	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	417	LEU	0	-0.004	0.000	32.560	0.004	0.004	0.000	0.000	0.000	0.000
404	A	418	GLU	-1	-0.786	-0.854	35.596	0.062	0.062	0.000	0.000	0.000	0.000
405	A	419	PRO	0	0.013	-0.011	37.136	0.006	0.006	0.000	0.000	0.000	0.000
406	A	420	GLU	-1	-0.839	-0.888	36.470	0.102	0.102	0.000	0.000	0.000	0.000
407	A	421	TYR	0	-0.032	-0.030	32.698	0.011	0.011	0.000	0.000	0.000	0.000
408	A	422	PHE	0	-0.035	0.013	33.192	0.005	0.005	0.000	0.000	0.000	0.000
409	A	423	ASN	0	0.049	0.025	33.168	0.004	0.004	0.000	0.000	0.000	0.000
410	A	424	SER	0	0.056	0.011	31.997	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	425	VAL	0	0.032	0.025	34.381	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	426	CYS	0	-0.079	-0.035	37.727	-0.006	-0.006	0.000	0.000	0.000	0.000
413	A	427	ARG	1	0.877	0.932	33.606	-0.123	-0.123	0.000	0.000	0.000	0.000
414	A	428	LEU	0	-0.036	-0.002	37.178	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	429	MET	0	-0.022	-0.018	39.302	-0.004	-0.004	0.000	0.000	0.000	0.000
416	A	430	LYS	1	0.828	0.915	40.078	-0.074	-0.074	0.000	0.000	0.000	0.000
417	A	431	THR	0	-0.065	-0.038	37.829	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	432	ILE	0	-0.024	-0.007	40.605	-0.003	-0.003	0.000	0.000	0.000	0.000
419	A	433	GLY	0	0.040	0.045	43.163	-0.004	-0.004	0.000	0.000	0.000	0.000
420	A	434	PRO	0	-0.046	-0.024	44.525	0.003	0.003	0.000	0.000	0.000	0.000
421	A	435	ASP	-1	-0.812	-0.870	45.014	0.079	0.079	0.000	0.000	0.000	0.000
422	A	436	MET	0	-0.032	0.001	47.767	-0.004	-0.004	0.000	0.000	0.000	0.000
423	A	437	PHE	0	0.033	0.014	49.517	0.002	0.002	0.000	0.000	0.000	0.000
424	A	438	LEU	0	-0.048	-0.009	51.863	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	439	GLY	0	0.091	0.032	54.326	0.000	0.000	0.000	0.000	0.000	0.000
426	A	440	THR	0	-0.004	0.003	56.386	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	441	CYS	0	-0.015	0.006	56.952	0.000	0.000	0.000	0.000	0.000	0.000
428	A	442	ARG	1	0.973	0.982	58.730	-0.035	-0.035	0.000	0.000	0.000	0.000
429	A	443	ARG	1	0.800	0.902	53.723	-0.038	-0.038	0.000	0.000	0.000	0.000
430	A	444	CYS	0	-0.045	-0.006	58.261	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	445	PRO	0	0.076	0.047	60.880	0.000	0.000	0.000	0.000	0.000	0.000
432	A	446	ALA	0	0.056	0.024	62.372	0.001	0.001	0.000	0.000	0.000	0.000
433	A	447	GLU	-1	-0.722	-0.835	62.481	0.026	0.026	0.000	0.000	0.000	0.000
434	A	448	ILE	0	0.016	0.006	57.482	0.001	0.001	0.000	0.000	0.000	0.000
435	A	449	VAL	0	-0.036	-0.023	58.108	0.002	0.002	0.000	0.000	0.000	0.000
436	A	450	ASP	-1	-0.788	-0.888	58.070	0.033	0.033	0.000	0.000	0.000	0.000
437	A	451	THR	0	-0.030	-0.005	56.048	0.001	0.001	0.000	0.000	0.000	0.000
438	A	452	VAL	0	0.024	0.013	53.222	0.001	0.001	0.000	0.000	0.000	0.000
439	A	453	SER	0	-0.033	-0.032	53.477	0.003	0.003	0.000	0.000	0.000	0.000
440	A	454	ALA	0	0.037	0.036	54.498	0.002	0.002	0.000	0.000	0.000	0.000
441	A	455	LEU	0	-0.062	-0.005	50.707	0.001	0.001	0.000	0.000	0.000	0.000
442	A	456	VAL	0	-0.035	-0.030	48.179	0.002	0.002	0.000	0.000	0.000	0.000
443	A	457	TYR	0	-0.066	-0.057	49.239	0.003	0.003	0.000	0.000	0.000	0.000
444	A	458	ASP	-1	-0.788	-0.889	51.295	0.049	0.049	0.000	0.000	0.000	0.000
445	A	459	ASN	0	-0.044	-0.026	53.025	-0.002	-0.002	0.000	0.000	0.000	0.000
446	A	460	LYS	1	0.845	0.921	53.572	-0.050	-0.050	0.000	0.000	0.000	0.000
447	A	461	LEU	0	-0.062	-0.017	54.380	0.000	0.000	0.000	0.000	0.000	0.000
448	A	462	LYS	1	0.889	0.955	56.731	-0.040	-0.040	0.000	0.000	0.000	0.000
449	A	463	ALA	0	-0.012	-0.007	60.240	0.001	0.001	0.000	0.000	0.000	0.000
450	A	464	HIS	0	-0.005	0.008	62.559	0.000	0.000	0.000	0.000	0.000	0.000
451	A	465	LYS	1	0.776	0.888	63.379	-0.029	-0.029	0.000	0.000	0.000	0.000
452	A	466	ASP	-1	-0.765	-0.875	66.192	0.025	0.025	0.000	0.000	0.000	0.000
453	A	467	LYS	1	0.866	0.934	65.450	-0.026	-0.026	0.000	0.000	0.000	0.000
454	A	468	SER	0	-0.041	-0.019	66.211	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	469	ALA	0	0.026	0.027	68.613	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	470	GLN	0	-0.006	0.024	67.738	-0.002	-0.002	0.000	0.000	0.000	0.000
457	A	471	CYS	0	-0.047	0.005	63.277	0.001	0.001	0.000	0.000	0.000	0.000
458	A	472	PHE	0	0.054	0.018	64.032	0.000	0.000	0.000	0.000	0.000	0.000
459	A	473	LYS	1	0.766	0.888	61.168	-0.023	-0.023	0.000	0.000	0.000	0.000
460	A	474	MET	0	0.007	0.008	61.583	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	475	PHE	0	0.007	0.019	57.113	0.001	0.001	0.000	0.000	0.000	0.000
462	A	476	TYR	0	0.032	0.014	59.585	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	477	LYS	1	0.877	0.940	54.497	-0.018	-0.018	0.000	0.000	0.000	0.000
464	A	478	GLY	0	0.004	0.029	56.577	0.000	0.000	0.000	0.000	0.000	0.000
465	A	479	VAL	0	0.011	0.001	56.125	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	480	ILE	0	0.004	0.016	50.006	0.000	0.000	0.000	0.000	0.000	0.000
467	A	481	THR	0	-0.034	-0.001	51.853	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	482	HIS	0	0.042	0.005	46.641	0.002	0.002	0.000	0.000	0.000	0.000
469	A	483	ASP	-1	-0.790	-0.855	47.478	0.005	0.005	0.000	0.000	0.000	0.000
470	A	484	VAL	0	0.026	0.017	41.382	0.002	0.002	0.000	0.000	0.000	0.000
471	A	485	SER	0	0.006	0.009	41.293	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	486	SER	0	-0.084	-0.039	43.383	0.003	0.003	0.000	0.000	0.000	0.000
473	A	487	ALA	0	0.060	0.039	45.535	-0.002	-0.002	0.000	0.000	0.000	0.000
474	A	488	ILE	0	-0.040	-0.015	48.634	0.001	0.001	0.000	0.000	0.000	0.000
475	A	489	ASN	0	-0.019	-0.035	52.383	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	490	ARG	1	0.952	0.966	55.436	-0.007	-0.007	0.000	0.000	0.000	0.000
477	A	491	PRO	0	0.030	0.020	58.348	0.000	0.000	0.000	0.000	0.000	0.000
478	A	492	GLN	0	0.032	0.019	55.699	0.001	0.001	0.000	0.000	0.000	0.000
479	A	493	ILE	0	-0.024	-0.007	56.450	0.000	0.000	0.000	0.000	0.000	0.000
480	A	494	GLY	0	-0.034	-0.013	60.429	0.000	0.000	0.000	0.000	0.000	0.000
481	A	495	VAL	0	0.064	0.024	62.719	0.000	0.000	0.000	0.000	0.000	0.000
482	A	496	VAL	0	-0.007	0.001	60.605	0.000	0.000	0.000	0.000	0.000	0.000
483	A	497	ARG	1	0.850	0.910	63.872	-0.010	-0.010	0.000	0.000	0.000	0.000
484	A	498	GLU	-1	-0.763	-0.859	66.188	0.010	0.010	0.000	0.000	0.000	0.000
485	A	499	PHE	0	0.030	0.019	66.352	0.000	0.000	0.000	0.000	0.000	0.000
486	A	500	LEU	0	0.010	0.001	64.525	0.000	0.000	0.000	0.000	0.000	0.000
487	A	501	THR	0	-0.076	-0.030	68.722	0.000	0.000	0.000	0.000	0.000	0.000
488	A	502	ARG	1	0.887	0.935	71.855	-0.011	-0.011	0.000	0.000	0.000	0.000
489	A	503	ASN	0	-0.026	0.024	69.718	0.001	0.001	0.000	0.000	0.000	0.000
490	A	504	PRO	0	0.070	0.032	70.273	0.001	0.001	0.000	0.000	0.000	0.000
491	A	505	ALA	0	0.004	0.008	70.903	0.000	0.000	0.000	0.000	0.000	0.000
492	A	506	TRP	0	-0.030	-0.022	63.419	0.001	0.001	0.000	0.000	0.000	0.000
493	A	507	ARG	1	0.898	0.942	65.779	-0.013	-0.013	0.000	0.000	0.000	0.000
494	A	508	LYS	1	0.864	0.941	65.557	-0.020	-0.020	0.000	0.000	0.000	0.000
495	A	509	ALA	0	-0.034	-0.007	62.216	0.001	0.001	0.000	0.000	0.000	0.000
496	A	510	VAL	0	-0.009	-0.001	56.130	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	511	PHE	0	0.007	0.004	54.770	0.000	0.000	0.000	0.000	0.000	0.000
498	A	512	ILE	0	-0.011	-0.028	52.163	0.001	0.001	0.000	0.000	0.000	0.000
499	A	513	SER	0	0.012	-0.005	51.624	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	514	PRO	0	-0.011	-0.007	47.161	0.001	0.001	0.000	0.000	0.000	0.000
501	A	515	TYR	0	0.026	0.011	44.849	0.002	0.002	0.000	0.000	0.000	0.000
502	A	516	ASN	0	0.050	0.010	44.704	0.000	0.000	0.000	0.000	0.000	0.000
503	A	517	SER	0	0.030	0.032	48.222	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	518	GLN	0	0.065	0.032	49.934	-0.003	-0.003	0.000	0.000	0.000	0.000
505	A	519	ASN	0	-0.015	0.002	50.989	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	520	ALA	0	0.001	0.000	51.651	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	521	VAL	0	-0.010	-0.011	53.687	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	522	ALA	0	0.019	0.005	56.113	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	523	SER	0	-0.019	0.001	56.369	0.000	0.000	0.000	0.000	0.000	0.000
510	A	524	LYS	1	0.905	0.954	58.277	-0.009	-0.009	0.000	0.000	0.000	0.000
511	A	525	ILE	0	-0.027	-0.016	60.245	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	526	LEU	0	-0.044	-0.018	60.188	0.000	0.000	0.000	0.000	0.000	0.000
513	A	527	GLY	0	-0.004	0.013	61.838	0.000	0.000	0.000	0.000	0.000	0.000
514	A	528	LEU	0	-0.053	-0.008	60.483	0.000	0.000	0.000	0.000	0.000	0.000
515	A	529	PRO	0	0.011	0.013	57.907	0.000	0.000	0.000	0.000	0.000	0.000
516	A	530	THR	0	-0.004	-0.012	53.049	0.001	0.001	0.000	0.000	0.000	0.000
517	A	531	GLN	0	0.011	0.010	50.853	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	532	THR	0	-0.025	0.015	46.260	0.000	0.000	0.000	0.000	0.000	0.000
519	A	533	VAL	0	0.068	0.029	47.629	0.001	0.001	0.000	0.000	0.000	0.000
520	A	534	ASP	-1	-0.748	-0.788	42.899	0.046	0.046	0.000	0.000	0.000	0.000
521	A	535	SER	0	0.021	0.006	45.682	0.002	0.002	0.000	0.000	0.000	0.000
522	A	536	SER	0	-0.023	-0.018	47.378	0.000	0.000	0.000	0.000	0.000	0.000
523	A	537	GLN	0	0.028	0.016	43.698	-0.001	-0.001	0.000	0.000	0.000	0.000
524	A	538	GLY	0	0.024	0.020	48.683	0.000	0.000	0.000	0.000	0.000	0.000
525	A	539	SER	0	-0.025	0.008	50.438	-0.001	-0.001	0.000	0.000	0.000	0.000
526	A	540	GLU	-1	-0.807	-0.879	53.561	0.034	0.034	0.000	0.000	0.000	0.000
527	A	541	TYR	0	0.041	0.018	54.152	-0.001	-0.001	0.000	0.000	0.000	0.000
528	A	542	ASP	-1	-0.823	-0.885	59.888	0.024	0.024	0.000	0.000	0.000	0.000
529	A	543	TYR	0	-0.012	-0.032	62.890	0.000	0.000	0.000	0.000	0.000	0.000
530	A	544	VAL	0	0.008	0.001	56.817	0.000	0.000	0.000	0.000	0.000	0.000
531	A	545	ILE	0	0.026	0.010	59.270	0.000	0.000	0.000	0.000	0.000	0.000
532	A	546	PHE	0	0.040	0.007	51.506	0.001	0.001	0.000	0.000	0.000	0.000
533	A	547	THR	0	0.017	0.025	54.687	-0.001	-0.001	0.000	0.000	0.000	0.000
534	A	548	GLN	0	0.085	0.027	50.520	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	549	THR	0	-0.057	-0.023	50.863	0.001	0.001	0.000	0.000	0.000	0.000
536	A	550	THR	0	0.021	0.007	48.321	-0.002	-0.002	0.000	0.000	0.000	0.000
537	A	551	GLU	-1	-0.742	-0.828	49.799	0.022	0.022	0.000	0.000	0.000	0.000
538	A	552	THR	0	-0.021	-0.006	44.138	0.001	0.001	0.000	0.000	0.000	0.000
539	A	553	ALA	0	0.096	0.041	41.500	0.001	0.001	0.000	0.000	0.000	0.000
540	A	554	HIS	0	-0.037	-0.007	42.185	0.005	0.005	0.000	0.000	0.000	0.000
541	A	555	SER	0	-0.007	-0.018	43.496	0.002	0.002	0.000	0.000	0.000	0.000
542	A	556	CYS	0	0.002	0.025	46.432	-0.002	-0.002	0.000	0.000	0.000	0.000
543	A	557	ASN	0	0.040	0.050	42.692	0.001	0.001	0.000	0.000	0.000	0.000
544	A	558	VAL	0	0.061	0.023	45.229	-0.001	-0.001	0.000	0.000	0.000	0.000
545	A	559	ASN	0	0.003	0.009	43.079	-0.003	-0.003	0.000	0.000	0.000	0.000
546	A	560	ARG	1	0.796	0.873	41.502	-0.047	-0.047	0.000	0.000	0.000	0.000
547	A	561	PHE	0	0.042	0.001	46.823	-0.002	-0.002	0.000	0.000	0.000	0.000
548	A	562	ASN	0	0.019	-0.023	48.484	-0.004	-0.004	0.000	0.000	0.000	0.000
549	A	563	VAL	0	-0.025	0.010	47.071	-0.001	-0.001	0.000	0.000	0.000	0.000
550	A	564	ALA	0	-0.027	-0.004	50.324	-0.002	-0.002	0.000	0.000	0.000	0.000
551	A	565	ILE	0	0.036	0.006	52.292	-0.002	-0.002	0.000	0.000	0.000	0.000
552	A	566	THR	0	-0.028	-0.025	52.807	-0.001	-0.001	0.000	0.000	0.000	0.000
553	A	567	ARG	1	0.819	0.902	51.040	-0.039	-0.039	0.000	0.000	0.000	0.000
554	A	568	ALA	0	0.032	0.025	55.741	-0.001	-0.001	0.000	0.000	0.000	0.000
555	A	569	LYS	1	0.859	0.919	59.527	-0.026	-0.026	0.000	0.000	0.000	0.000
556	A	570	VAL	0	-0.035	-0.007	62.222	0.000	0.000	0.000	0.000	0.000	0.000
557	A	571	GLY	0	0.074	0.031	64.281	0.000	0.000	0.000	0.000	0.000	0.000
558	A	572	ILE	0	-0.029	-0.025	57.420	0.001	0.001	0.000	0.000	0.000	0.000
559	A	573	LEU	0	0.020	0.042	61.478	0.000	0.000	0.000	0.000	0.000	0.000
560	A	574	CYS	0	-0.060	-0.010	57.917	0.001	0.001	0.000	0.000	0.000	0.000
561	A	575	ILE	0	0.003	0.009	58.617	-0.001	-0.001	0.000	0.000	0.000	0.000
562	A	576	MET	0	-0.038	-0.013	53.962	0.001	0.001	0.000	0.000	0.000	0.000
563	A	577	SER	0	0.006	-0.036	53.032	-0.001	-0.001	0.000	0.000	0.000	0.000
564	A	578	ASP	-1	-0.767	-0.886	51.662	0.029	0.029	0.000	0.000	0.000	0.000
565	A	579	ARG	1	0.824	0.916	53.760	-0.021	-0.021	0.000	0.000	0.000	0.000
566	A	580	ASP	-1	-0.706	-0.802	52.007	0.035	0.035	0.000	0.000	0.000	0.000
567	A	581	LEU	0	-0.035	-0.019	50.014	0.000	0.000	0.000	0.000	0.000	0.000
568	A	582	TYR	0	0.010	-0.003	54.462	0.000	0.000	0.000	0.000	0.000	0.000
569	A	583	ASP	-1	-0.793	-0.878	57.886	0.023	0.023	0.000	0.000	0.000	0.000
570	A	584	LYS	1	0.821	0.906	51.819	-0.037	-0.037	0.000	0.000	0.000	0.000
571	A	585	LEU	0	-0.026	0.012	56.965	0.001	0.001	0.000	0.000	0.000	0.000
572	A	586	GLN	0	-0.024	0.003	59.415	-0.002	-0.002	0.000	0.000	0.000	0.000
573	A	587	PHE	0	-0.039	-0.050	59.142	0.000	0.000	0.000	0.000	0.000	0.000
574	A	588	THR	0	0.052	0.024	64.331	0.000	0.000	0.000	0.000	0.000	0.000
575	A	589	SER	0	-0.020	-0.008	65.766	0.000	0.000	0.000	0.000	0.000	0.000
576	A	590	LEU	0	-0.017	-0.009	66.349	0.000	0.000	0.000	0.000	0.000	0.000
577	A	591	GLU	-1	-0.874	-0.931	67.250	0.014	0.014	0.000	0.000	0.000	0.000
578	A	592	ILE	-1	-0.913	-0.963	66.987	0.013	0.013	0.000	0.000	0.000	0.000
579	A	803	HOH	0	-0.004	-0.013	15.690	0.013	0.013	0.000	0.000	0.000	0.000
580	A	804	HOH	0	0.018	0.007	28.099	-0.003	-0.003	0.000	0.000	0.000	0.000
581	A	805	HOH	0	0.008	0.008	35.428	-0.001	-0.001	0.000	0.000	0.000	0.000
582	A	807	HOH	0	-0.021	-0.027	53.951	-0.001	-0.001	0.000	0.000	0.000	0.000
583	A	808	HOH	0	-0.015	-0.018	49.503	-0.001	-0.001	0.000	0.000	0.000	0.000
584	A	809	HOH	0	-0.001	-0.032	45.566	0.000	0.000	0.000	0.000	0.000	0.000
585	A	810	HOH	0	-0.072	-0.045	74.419	0.000	0.000	0.000	0.000	0.000	0.000
586	A	811	HOH	0	-0.020	-0.025	28.896	0.000	0.000	0.000	0.000	0.000	0.000
587	A	812	HOH	0	-0.011	-0.038	54.811	0.001	0.001	0.000	0.000	0.000	0.000
588	A	813	HOH	0	-0.035	-0.030	63.809	0.000	0.000	0.000	0.000	0.000	0.000
589	A	814	HOH	0	0.021	-0.001	44.083	0.000	0.000	0.000	0.000	0.000	0.000
590	A	815	HOH	0	-0.002	-0.011	42.584	0.000	0.000	0.000	0.000	0.000	0.000
591	A	816	HOH	0	-0.022	-0.021	13.748	0.038	0.038	0.000	0.000	0.000	0.000
592	A	817	HOH	0	-0.020	-0.006	53.628	0.001	0.001	0.000	0.000	0.000	0.000
593	A	818	HOH	0	0.014	0.006	58.616	0.001	0.001	0.000	0.000	0.000	0.000
594	A	819	HOH	0	0.004	-0.006	61.396	0.001	0.001	0.000	0.000	0.000	0.000
595	A	820	HOH	0	0.019	0.009	42.868	0.001	0.001	0.000	0.000	0.000	0.000
596	A	821	HOH	0	-0.010	-0.026	30.704	-0.002	-0.002	0.000	0.000	0.000	0.000
597	A	822	HOH	0	0.014	-0.004	43.831	0.001	0.001	0.000	0.000	0.000	0.000
598	A	823	HOH	0	-0.010	-0.014	15.443	0.025	0.025	0.000	0.000	0.000	0.000
599	A	824	HOH	0	-0.029	-0.014	26.473	-0.006	-0.006	0.000	0.000	0.000	0.000
600	A	825	HOH	0	-0.029	-0.022	57.298	0.000	0.000	0.000	0.000	0.000	0.000
601	A	826	HOH	0	-0.021	-0.016	35.356	-0.004	-0.004	0.000	0.000	0.000	0.000
602	A	827	HOH	0	0.056	0.050	44.604	0.002	0.002	0.000	0.000	0.000	0.000
603	A	828	HOH	0	-0.026	-0.030	52.866	0.001	0.001	0.000	0.000	0.000	0.000
604	A	830	HOH	0	-0.051	-0.039	48.466	-0.001	-0.001	0.000	0.000	0.000	0.000
605	A	831	HOH	0	0.007	-0.003	32.802	0.003	0.003	0.000	0.000	0.000	0.000
606	A	832	HOH	0	-0.027	-0.031	44.479	0.000	0.000	0.000	0.000	0.000	0.000
607	A	833	HOH	0	-0.036	-0.042	42.625	0.002	0.002	0.000	0.000	0.000	0.000
608	A	834	HOH	0	-0.008	-0.023	18.254	-0.013	-0.013	0.000	0.000	0.000	0.000
609	A	835	HOH	0	-0.025	-0.028	61.891	0.000	0.000	0.000	0.000	0.000	0.000
610	A	836	HOH	0	-0.004	-0.006	18.749	-0.006	-0.006	0.000	0.000	0.000	0.000
611	A	837	HOH	0	0.028	0.010	70.362	0.000	0.000	0.000	0.000	0.000	0.000
612	A	838	HOH	0	-0.011	-0.012	24.916	-0.003	-0.003	0.000	0.000	0.000	0.000
613	A	839	HOH	0	-0.034	-0.027	58.745	0.000	0.000	0.000	0.000	0.000	0.000
614	A	840	HOH	0	-0.003	-0.010	59.452	0.000	0.000	0.000	0.000	0.000	0.000
615	A	841	HOH	0	-0.046	-0.038	49.708	0.000	0.000	0.000	0.000	0.000	0.000
616	A	842	HOH	0	-0.017	-0.019	35.398	-0.002	-0.002	0.000	0.000	0.000	0.000
617	A	843	HOH	0	-0.030	-0.032	41.982	0.000	0.000	0.000	0.000	0.000	0.000
618	A	844	HOH	0	-0.026	-0.023	52.804	0.000	0.000	0.000	0.000	0.000	0.000
619	A	845	HOH	0	0.024	-0.002	53.886	0.000	0.000	0.000	0.000	0.000	0.000
620	A	846	HOH	0	0.000	-0.005	28.678	0.004	0.004	0.000	0.000	0.000	0.000
621	A	847	HOH	0	-0.036	-0.032	27.758	-0.005	-0.005	0.000	0.000	0.000	0.000
622	A	848	HOH	0	0.005	-0.011	55.881	0.000	0.000	0.000	0.000	0.000	0.000
623	A	849	HOH	0	-0.010	-0.023	15.862	0.020	0.020	0.000	0.000	0.000	0.000
624	A	850	HOH	0	0.006	0.004	39.413	0.001	0.001	0.000	0.000	0.000	0.000
625	A	851	HOH	0	0.011	0.003	53.826	0.000	0.000	0.000	0.000	0.000	0.000
626	A	852	HOH	0	-0.035	-0.032	29.373	-0.002	-0.002	0.000	0.000	0.000	0.000
627	A	853	HOH	0	0.026	0.009	63.187	0.001	0.001	0.000	0.000	0.000	0.000
628	A	854	HOH	0	0.041	0.028	73.542	0.000	0.000	0.000	0.000	0.000	0.000
629	A	855	HOH	0	-0.011	-0.020	18.948	0.002	0.002	0.000	0.000	0.000	0.000
630	A	856	HOH	0	-0.012	-0.020	35.951	0.000	0.000	0.000	0.000	0.000	0.000
631	A	857	HOH	0	-0.001	-0.009	28.723	-0.002	-0.002	0.000	0.000	0.000	0.000
632	A	858	HOH	0	-0.007	-0.007	17.678	-0.003	-0.003	0.000	0.000	0.000	0.000
633	A	859	HOH	0	-0.030	-0.030	49.557	-0.001	-0.001	0.000	0.000	0.000	0.000
634	A	860	HOH	0	0.002	0.003	28.575	-0.002	-0.002	0.000	0.000	0.000	0.000
635	A	861	HOH	0	-0.003	-0.006	54.561	0.000	0.000	0.000	0.000	0.000	0.000
636	A	862	HOH	0	-0.051	-0.051	32.738	0.003	0.003	0.000	0.000	0.000	0.000
637	A	863	HOH	0	0.017	0.015	38.470	-0.001	-0.001	0.000	0.000	0.000	0.000
638	A	864	HOH	0	-0.034	-0.027	55.811	0.000	0.000	0.000	0.000	0.000	0.000
639	A	865	HOH	0	-0.065	-0.045	34.146	-0.001	-0.001	0.000	0.000	0.000	0.000
640	A	866	HOH	0	-0.041	-0.036	43.330	0.001	0.001	0.000	0.000	0.000	0.000
641	A	867	HOH	0	-0.019	-0.021	69.153	0.000	0.000	0.000	0.000	0.000	0.000
642	A	868	HOH	0	-0.002	-0.003	45.211	0.001	0.001	0.000	0.000	0.000	0.000
643	A	870	HOH	0	-0.010	-0.009	16.505	0.025	0.025	0.000	0.000	0.000	0.000
644	A	871	HOH	0	-0.001	-0.012	47.649	0.001	0.001	0.000	0.000	0.000	0.000
645	A	872	HOH	0	-0.006	-0.021	37.364	-0.001	-0.001	0.000	0.000	0.000	0.000
646	A	873	HOH	0	-0.029	-0.027	48.241	0.001	0.001	0.000	0.000	0.000	0.000
647	A	874	HOH	0	-0.036	-0.033	73.038	0.000	0.000	0.000	0.000	0.000	0.000
648	A	876	HOH	0	-0.006	-0.015	32.031	0.003	0.003	0.000	0.000	0.000	0.000
649	A	877	HOH	0	-0.025	-0.033	30.977	0.000	0.000	0.000	0.000	0.000	0.000
650	A	878	HOH	0	-0.055	-0.051	44.996	0.001	0.001	0.000	0.000	0.000	0.000
651	A	879	HOH	0	-0.053	-0.053	59.937	0.000	0.000	0.000	0.000	0.000	0.000
652	A	880	HOH	0	-0.032	-0.034	68.239	0.000	0.000	0.000	0.000	0.000	0.000
653	A	881	HOH	0	-0.025	-0.028	50.185	0.001	0.001	0.000	0.000	0.000	0.000
654	A	882	HOH	0	-0.021	-0.012	45.411	0.000	0.000	0.000	0.000	0.000	0.000
655	A	883	HOH	0	-0.034	-0.031	23.138	0.009	0.009	0.000	0.000	0.000	0.000
656	A	884	HOH	0	0.013	0.006	61.604	0.000	0.000	0.000	0.000	0.000	0.000
657	A	885	HOH	0	0.008	0.001	64.969	0.000	0.000	0.000	0.000	0.000	0.000
658	A	886	HOH	0	0.006	-0.015	41.122	0.000	0.000	0.000	0.000	0.000	0.000
659	A	887	HOH	0	-0.024	-0.020	49.656	0.000	0.000	0.000	0.000	0.000	0.000
660	A	888	HOH	0	0.001	-0.013	43.930	0.001	0.001	0.000	0.000	0.000	0.000
661	A	889	HOH	0	-0.036	-0.032	67.499	0.000	0.000	0.000	0.000	0.000	0.000
662	A	890	HOH	0	0.017	0.001	54.167	0.001	0.001	0.000	0.000	0.000	0.000
663	A	891	HOH	0	0.000	-0.004	61.100	0.000	0.000	0.000	0.000	0.000	0.000
664	A	892	HOH	0	-0.032	-0.040	28.958	-0.005	-0.005	0.000	0.000	0.000	0.000
665	A	893	HOH	0	0.043	0.015	40.206	0.001	0.001	0.000	0.000	0.000	0.000
666	A	894	HOH	0	-0.006	-0.019	55.725	0.000	0.000	0.000	0.000	0.000	0.000
667	A	895	HOH	0	-0.035	-0.037	65.714	0.000	0.000	0.000	0.000	0.000	0.000
668	A	896	HOH	0	-0.007	-0.014	71.375	0.000	0.000	0.000	0.000	0.000	0.000
669	A	897	HOH	0	-0.023	-0.015	21.520	-0.014	-0.014	0.000	0.000	0.000	0.000
670	A	898	HOH	0	-0.030	-0.025	34.075	0.004	0.004	0.000	0.000	0.000	0.000
671	A	899	HOH	0	-0.011	-0.030	47.561	0.000	0.000	0.000	0.000	0.000	0.000
672	A	900	HOH	0	-0.001	-0.001	53.110	0.000	0.000	0.000	0.000	0.000	0.000
673	A	901	HOH	0	-0.037	-0.031	48.664	0.000	0.000	0.000	0.000	0.000	0.000
674	A	902	HOH	0	0.002	-0.007	41.301	0.000	0.000	0.000	0.000	0.000	0.000
675	A	903	HOH	0	-0.026	-0.037	24.670	0.005	0.005	0.000	0.000	0.000	0.000
676	A	904	HOH	0	0.014	0.007	41.255	-0.001	-0.001	0.000	0.000	0.000	0.000
677	A	905	HOH	0	-0.032	-0.028	61.366	0.001	0.001	0.000	0.000	0.000	0.000
678	A	906	HOH	0	-0.051	-0.038	50.584	-0.001	-0.001	0.000	0.000	0.000	0.000
679	A	907	HOH	0	-0.015	-0.012	45.473	0.000	0.000	0.000	0.000	0.000	0.000
680	A	908	HOH	0	-0.047	-0.039	26.557	-0.006	-0.006	0.000	0.000	0.000	0.000
681	A	909	HOH	0	-0.051	-0.041	66.946	0.000	0.000	0.000	0.000	0.000	0.000
682	A	910	HOH	0	0.004	0.000	19.228	-0.003	-0.003	0.000	0.000	0.000	0.000
683	A	911	HOH	0	0.010	-0.015	36.847	0.002	0.002	0.000	0.000	0.000	0.000
684	A	912	HOH	0	0.007	-0.006	30.600	0.003	0.003	0.000	0.000	0.000	0.000
685	A	913	HOH	0	-0.019	-0.018	50.827	0.001	0.001	0.000	0.000	0.000	0.000
686	A	914	HOH	0	-0.039	-0.030	51.966	0.000	0.000	0.000	0.000	0.000	0.000
687	A	915	HOH	0	0.012	0.018	45.462	0.000	0.000	0.000	0.000	0.000	0.000
688	A	916	HOH	0	-0.023	-0.038	24.314	-0.002	-0.002	0.000	0.000	0.000	0.000
689	A	917	HOH	0	-0.003	-0.014	57.185	0.001	0.001	0.000	0.000	0.000	0.000
690	A	918	HOH	0	-0.014	-0.026	62.591	0.000	0.000	0.000	0.000	0.000	0.000
691	A	920	HOH	0	0.035	0.008	55.173	-0.001	-0.001	0.000	0.000	0.000	0.000
692	A	921	HOH	0	-0.002	0.002	35.719	0.002	0.002	0.000	0.000	0.000	0.000
693	A	922	HOH	0	-0.007	-0.026	39.319	-0.002	-0.002	0.000	0.000	0.000	0.000
694	A	923	HOH	0	0.033	0.018	42.383	0.001	0.001	0.000	0.000	0.000	0.000
695	A	924	HOH	0	-0.018	-0.009	61.960	0.000	0.000	0.000	0.000	0.000	0.000
696	A	925	HOH	0	-0.002	-0.014	61.174	0.000	0.000	0.000	0.000	0.000	0.000
697	A	926	HOH	0	-0.036	-0.020	26.340	0.003	0.003	0.000	0.000	0.000	0.000
698	A	927	HOH	0	-0.006	-0.015	41.700	-0.001	-0.001	0.000	0.000	0.000	0.000
699	A	928	HOH	0	0.013	-0.001	41.069	0.000	0.000	0.000	0.000	0.000	0.000
700	A	929	HOH	0	-0.017	-0.020	43.099	0.001	0.001	0.000	0.000	0.000	0.000
702	A	931	HOH	0	0.018	0.001	40.307	0.000	0.000	0.000	0.000	0.000	0.000
703	A	932	HOH	0	-0.021	-0.026	13.677	-0.024	-0.024	0.000	0.000	0.000	0.000
704	A	933	HOH	0	-0.024	-0.023	19.241	-0.012	-0.012	0.000	0.000	0.000	0.000
705	A	934	HOH	0	0.022	0.014	62.297	0.000	0.000	0.000	0.000	0.000	0.000
706	A	935	HOH	0	0.011	-0.003	43.729	-0.001	-0.001	0.000	0.000	0.000	0.000
707	A	936	HOH	0	0.042	0.024	6.629	-0.376	-0.376	0.000	0.000	0.000	0.000
708	A	937	HOH	0	0.023	0.021	43.572	-0.001	-0.001	0.000	0.000	0.000	0.000
709	A	938	HOH	0	0.044	0.029	53.517	0.000	0.000	0.000	0.000	0.000	0.000
710	A	939	HOH	0	0.034	0.018	50.653	0.000	0.000	0.000	0.000	0.000	0.000
711	A	940	HOH	0	0.002	0.004	57.759	0.000	0.000	0.000	0.000	0.000	0.000
712	A	941	HOH	0	-0.047	-0.026	67.942	0.000	0.000	0.000	0.000	0.000	0.000
713	A	942	HOH	0	-0.005	-0.009	64.906	0.000	0.000	0.000	0.000	0.000	0.000
714	A	945	HOH	0	0.009	-0.001	7.323	0.070	0.070	0.000	0.000	0.000	0.000
715	A	946	HOH	0	0.001	-0.003	63.162	0.000	0.000	0.000	0.000	0.000	0.000
716	A	947	HOH	0	-0.012	-0.015	60.203	0.001	0.001	0.000	0.000	0.000	0.000
717	A	948	HOH	0	0.019	0.004	48.934	0.001	0.001	0.000	0.000	0.000	0.000
718	A	949	HOH	0	-0.025	-0.029	23.110	0.007	0.007	0.000	0.000	0.000	0.000
719	A	950	HOH	0	-0.010	-0.011	62.153	0.000	0.000	0.000	0.000	0.000	0.000
720	A	951	HOH	0	-0.044	-0.042	41.724	0.000	0.000	0.000	0.000	0.000	0.000
721	A	952	HOH	0	0.003	-0.013	72.461	0.000	0.000	0.000	0.000	0.000	0.000
722	A	953	HOH	0	-0.018	-0.005	53.192	0.000	0.000	0.000	0.000	0.000	0.000
723	A	955	HOH	0	-0.026	-0.020	70.674	0.000	0.000	0.000	0.000	0.000	0.000
724	A	956	HOH	0	-0.013	-0.021	46.804	0.000	0.000	0.000	0.000	0.000	0.000
725	A	958	HOH	0	0.036	0.021	46.866	0.000	0.000	0.000	0.000	0.000	0.000
726	A	959	HOH	0	0.026	0.002	42.046	0.001	0.001	0.000	0.000	0.000	0.000
727	A	960	HOH	0	-0.013	-0.015	40.442	-0.001	-0.001	0.000	0.000	0.000	0.000
728	A	961	HOH	0	-0.012	-0.019	29.945	0.004	0.004	0.000	0.000	0.000	0.000
729	A	962	HOH	0	-0.033	-0.031	53.637	0.001	0.001	0.000	0.000	0.000	0.000
730	A	963	HOH	0	0.015	0.001	43.842	-0.001	-0.001	0.000	0.000	0.000	0.000
731	A	964	HOH	0	0.028	0.017	17.070	0.002	0.002	0.000	0.000	0.000	0.000
732	A	965	HOH	0	-0.028	-0.023	35.797	-0.001	-0.001	0.000	0.000	0.000	0.000
733	A	966	HOH	0	-0.003	-0.007	30.932	0.003	0.003	0.000	0.000	0.000	0.000
734	A	967	HOH	0	-0.038	-0.040	50.214	0.000	0.000	0.000	0.000	0.000	0.000
735	A	968	HOH	0	0.004	-0.003	9.768	0.023	0.023	0.000	0.000	0.000	0.000
736	A	969	HOH	0	0.015	0.004	60.718	0.000	0.000	0.000	0.000	0.000	0.000
737	A	970	HOH	0	0.007	-0.006	28.162	0.001	0.001	0.000	0.000	0.000	0.000
738	A	971	HOH	0	-0.046	-0.042	53.147	0.000	0.000	0.000	0.000	0.000	0.000
739	A	972	HOH	0	-0.038	-0.023	20.596	0.001	0.001	0.000	0.000	0.000	0.000
740	A	973	HOH	0	-0.023	-0.019	61.818	0.000	0.000	0.000	0.000	0.000	0.000
741	A	974	HOH	0	-0.034	-0.024	35.481	-0.001	-0.001	0.000	0.000	0.000	0.000
742	A	975	HOH	0	0.001	-0.003	64.833	0.000	0.000	0.000	0.000	0.000	0.000
743	A	976	HOH	0	-0.009	-0.016	27.179	0.001	0.001	0.000	0.000	0.000	0.000
744	A	977	HOH	0	-0.023	-0.018	42.988	-0.001	-0.001	0.000	0.000	0.000	0.000
745	A	978	HOH	0	-0.050	-0.031	48.431	0.000	0.000	0.000	0.000	0.000	0.000
746	A	979	HOH	0	-0.018	-0.012	32.564	0.001	0.001	0.000	0.000	0.000	0.000
747	A	980	HOH	0	0.031	0.005	29.201	0.001	0.001	0.000	0.000	0.000	0.000
748	A	981	HOH	0	-0.006	-0.021	56.685	0.000	0.000	0.000	0.000	0.000	0.000
749	A	982	HOH	0	-0.015	-0.027	28.786	-0.004	-0.004	0.000	0.000	0.000	0.000
750	A	983	HOH	0	0.011	0.010	30.272	-0.005	-0.005	0.000	0.000	0.000	0.000
751	A	984	HOH	0	-0.040	-0.038	46.644	-0.001	-0.001	0.000	0.000	0.000	0.000
752	A	985	HOH	0	-0.011	-0.022	54.444	0.000	0.000	0.000	0.000	0.000	0.000
753	A	986	HOH	0	-0.022	-0.022	64.931	0.000	0.000	0.000	0.000	0.000	0.000
754	A	987	HOH	0	-0.030	-0.023	50.586	-0.001	-0.001	0.000	0.000	0.000	0.000
755	A	988	HOH	0	-0.025	-0.024	18.405	0.016	0.016	0.000	0.000	0.000	0.000
756	A	989	HOH	0	-0.019	-0.020	56.764	0.000	0.000	0.000	0.000	0.000	0.000
757	A	990	HOH	0	0.017	0.008	66.013	0.000	0.000	0.000	0.000	0.000	0.000
758	A	991	HOH	0	0.005	-0.006	27.090	-0.006	-0.006	0.000	0.000	0.000	0.000
759	A	992	HOH	0	-0.008	-0.015	37.903	0.002	0.002	0.000	0.000	0.000	0.000
760	A	993	HOH	0	0.035	0.016	26.357	-0.008	-0.008	0.000	0.000	0.000	0.000
761	A	994	HOH	0	0.038	0.027	34.612	0.001	0.001	0.000	0.000	0.000	0.000
762	A	995	HOH	0	-0.015	-0.020	33.648	0.003	0.003	0.000	0.000	0.000	0.000
763	A	996	HOH	0	0.002	-0.001	41.156	0.001	0.001	0.000	0.000	0.000	0.000
764	A	997	HOH	0	0.007	0.004	64.360	0.000	0.000	0.000	0.000	0.000	0.000
765	A	998	HOH	0	-0.009	-0.026	47.349	0.000	0.000	0.000	0.000	0.000	0.000
766	A	999	HOH	0	0.030	0.024	28.427	0.002	0.002	0.000	0.000	0.000	0.000
767	A	1002	HOH	0	-0.005	-0.003	33.227	-0.001	-0.001	0.000	0.000	0.000	0.000
768	A	1003	HOH	0	0.007	0.007	54.455	0.000	0.000	0.000	0.000	0.000	0.000
769	A	1005	HOH	0	0.043	0.027	57.684	0.000	0.000	0.000	0.000	0.000	0.000
770	A	1006	HOH	0	0.007	0.000	39.900	0.002	0.002	0.000	0.000	0.000	0.000
771	A	1007	HOH	0	-0.019	-0.022	30.323	-0.003	-0.003	0.000	0.000	0.000	0.000
772	A	1008	HOH	0	-0.023	-0.024	42.256	-0.002	-0.002	0.000	0.000	0.000	0.000
773	A	701	VWJ	1	0.908	0.963	58.870	-0.035	-0.035	0.000	0.000	0.000	0.000
774	A	702	VWJ	1	0.922	0.975	34.921	-0.094	-0.094	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #701(A:930:HOH )