FMO DATABASE

FMODB ID: GQ3V1

Calculation Name: 5RL7-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 5-(acetylamino)-2-fluorobenzoic acid

ligand 3-letter code: VVD

PDB ID: 5RL7

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	755
LigandCharge	VVD=-1,CYM=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13274587.839632
FMO2-HF: Nuclear repulsion	13032472.79967
FMO2-HF: Total energy	-242115.039962
FMO2-MP2: Total energy	-242804.681389

3D Structure

Snapshot

Ligand structure

VVD

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.
-18.585	-21.298	16.217	-7.503	-6.002	-0.015

Interactive mode: IFIE and PIEDA for fragment #701(A:941:HOH )

Summations of interaction energy for fragment #701(A:941: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.
-18.585	-21.298	16.217	-7.503	-6.002	0.015

Interaction energy analysis for fragmet #701(A:941:HOH )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : 0.007

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	-0.006	-0.014	50.108	0.000	0.000	0.000	0.000	0.000	0.000
2	A	2	VAL	0	0.007	0.000	51.510	0.000	0.000	0.000	0.000	0.000	0.000
3	A	3	GLY	0	0.014	0.006	47.970	0.001	0.001	0.000	0.000	0.000	0.000
4	A	4	ALA	0	-0.005	-0.001	45.549	-0.001	-0.001	0.000	0.000	0.000	0.000
5	A	5	CYM	-1	-0.789	-0.800	46.479	0.046	0.046	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.013	-0.019	41.837	0.003	0.003	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.040	-0.026	42.555	0.004	0.004	0.000	0.000	0.000	0.000
8	A	8	CYS	0	0.014	-0.037	44.943	0.002	0.002	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.028	-0.002	44.778	0.002	0.002	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.008	-0.004	47.116	0.000	0.000	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.052	0.033	49.881	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.020	-0.004	50.892	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.013	-0.023	52.232	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.021	-0.002	52.595	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.935	0.991	47.458	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.071	0.018	46.705	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.012	-0.016	47.113	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.017	-0.027	47.324	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	CYS	0	0.003	-0.008	42.783	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.004	0.017	37.736	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.759	0.861	36.380	-0.052	-0.052	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.863	0.959	40.781	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.019	0.014	42.552	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.011	0.000	44.316	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.011	-0.019	45.906	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	CYS	0	0.025	-0.028	48.962	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	CYS	0	0.017	0.006	51.957	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.863	0.922	53.126	-0.036	-0.036	0.000	0.000	0.000	0.000
29	A	29	CYS	0	0.020	-0.007	49.123	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	CYS	0	0.001	-0.001	50.683	0.000	0.000	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.002	0.024	51.928	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.792	-0.916	51.196	0.034	0.034	0.000	0.000	0.000	0.000
33	A	33	HIS	1	0.814	0.908	45.834	-0.036	-0.036	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.021	0.016	49.883	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.045	-0.006	52.598	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.024	-0.009	50.160	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.058	-0.029	46.900	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.024	0.009	48.077	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	HIS	0	0.037	0.000	44.182	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.914	0.970	49.893	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.001	0.023	50.756	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.004	0.002	51.284	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.010	-0.016	49.316	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.067	0.050	52.909	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.023	-0.020	54.241	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.035	0.031	55.970	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.006	-0.015	54.837	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.062	-0.042	56.262	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.009	0.013	57.932	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	CYM	-1	-0.727	-0.723	59.904	0.013	0.013	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.034	-0.030	63.483	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.021	0.017	65.208	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.021	-0.007	66.602	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.024	-0.002	65.440	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.074	-0.046	65.142	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.880	-0.938	60.353	0.010	0.010	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.007	-0.018	59.968	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.027	-0.007	55.975	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.830	-0.884	56.661	0.021	0.021	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.065	0.015	55.609	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.055	-0.067	57.206	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.097	-0.036	59.940	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.008	0.016	59.613	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.020	-0.023	63.303	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.003	0.018	64.471	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.021	-0.009	66.498	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.014	0.012	69.385	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.018	-0.019	66.328	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.003	0.019	65.091	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.013	-0.024	60.224	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.045	0.009	64.723	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.078	-0.092	64.915	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	LYS	1	1.001	0.976	66.269	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.067	-0.052	69.043	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.028	0.002	67.761	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.816	0.955	69.355	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.018	0.022	71.015	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.007	-0.015	73.702	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.015	0.003	74.011	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.006	-0.030	69.616	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.015	0.008	66.862	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.019	0.017	64.752	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.019	-0.007	60.277	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.064	-0.006	58.872	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.059	0.025	60.875	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.010	-0.008	61.569	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.017	0.011	58.637	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.049	-0.040	57.362	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.062	0.031	55.570	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.007	0.002	57.701	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.090	0.052	57.467	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.011	0.004	57.319	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.016	-0.026	54.981	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.889	0.952	58.076	-0.026	-0.026	0.000	0.000	0.000	0.000
95	A	95	NME	0	0.024	0.027	59.495	0.001	0.001	0.000	0.000	0.000	0.000
96	A	102	ACE	0	0.024	-0.004	44.295	0.001	0.001	0.000	0.000	0.000	0.000
97	A	103	VAL	0	-0.017	-0.010	45.301	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	104	THR	0	0.074	0.039	45.073	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	105	ASP	-1	-0.858	-0.915	40.726	0.058	0.058	0.000	0.000	0.000	0.000
100	A	106	PHE	0	0.037	0.002	41.385	0.000	0.000	0.000	0.000	0.000	0.000
101	A	107	ASN	0	0.012	0.006	42.565	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	108	ALA	0	0.009	0.009	41.058	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	109	ILE	0	0.016	0.005	37.185	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	110	ALA	0	-0.047	-0.028	39.059	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	111	THR	0	-0.029	-0.011	41.629	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	112	CYS	0	0.013	0.057	36.922	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	113	ASP	-1	-0.749	-0.804	37.157	0.029	0.029	0.000	0.000	0.000	0.000
108	A	114	TRP	0	-0.009	-0.019	32.454	0.003	0.003	0.000	0.000	0.000	0.000
109	A	115	THR	0	0.004	-0.008	32.199	0.002	0.002	0.000	0.000	0.000	0.000
110	A	116	ASN	0	-0.038	-0.005	33.104	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	117	ALA	0	0.062	0.031	30.927	0.004	0.004	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.022	0.004	31.976	0.007	0.007	0.000	0.000	0.000	0.000
113	A	119	ASP	-1	-0.731	-0.831	33.890	0.047	0.047	0.000	0.000	0.000	0.000
114	A	120	TYR	0	0.002	-0.027	28.589	0.005	0.005	0.000	0.000	0.000	0.000
115	A	121	ILE	0	0.005	0.022	31.532	0.008	0.008	0.000	0.000	0.000	0.000
116	A	122	LEU	0	0.057	0.043	32.844	0.005	0.005	0.000	0.000	0.000	0.000
117	A	123	ALA	0	-0.028	-0.011	32.285	0.001	0.001	0.000	0.000	0.000	0.000
118	A	124	ASN	0	-0.019	-0.040	29.226	0.016	0.016	0.000	0.000	0.000	0.000
119	A	125	THR	0	0.006	0.013	32.336	0.006	0.006	0.000	0.000	0.000	0.000
120	A	126	CYS	0	-0.052	0.008	35.314	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	127	THR	0	0.030	0.005	36.823	0.007	0.007	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.708	-0.838	33.190	0.116	0.116	0.000	0.000	0.000	0.000
123	A	129	ARG	1	0.905	0.948	36.083	-0.063	-0.063	0.000	0.000	0.000	0.000
124	A	130	LEU	0	0.021	0.010	38.092	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	131	LYS	1	0.855	0.963	31.997	-0.110	-0.110	0.000	0.000	0.000	0.000
126	A	132	LEU	0	0.031	0.032	32.776	0.002	0.002	0.000	0.000	0.000	0.000
127	A	133	PHE	0	0.019	0.009	34.628	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	134	ALA	0	0.021	0.011	34.224	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	135	ALA	0	0.007	0.008	30.330	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.768	-0.874	31.562	0.060	0.060	0.000	0.000	0.000	0.000
131	A	137	THR	0	0.006	-0.011	34.001	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	138	LEU	0	-0.056	0.013	28.777	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	139	LYS	1	0.959	0.994	25.302	-0.101	-0.101	0.000	0.000	0.000	0.000
134	A	140	ALA	0	-0.020	-0.010	30.900	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	141	THR	0	-0.003	0.013	33.924	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.806	-0.873	27.526	0.067	0.067	0.000	0.000	0.000	0.000
137	A	143	GLU	-1	-0.832	-0.896	28.261	0.027	0.027	0.000	0.000	0.000	0.000
138	A	144	THR	0	-0.029	-0.037	31.797	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	145	PHE	0	0.023	0.015	31.342	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.807	0.887	26.946	-0.027	-0.027	0.000	0.000	0.000	0.000
141	A	147	LEU	0	-0.038	-0.024	32.007	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	148	SER	0	-0.058	-0.008	34.929	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	149	TYR	0	-0.014	-0.011	29.839	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	150	GLY	0	-0.011	-0.002	34.066	0.002	0.002	0.000	0.000	0.000	0.000
145	A	151	ILE	0	0.004	0.005	33.653	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	152	ALA	0	0.011	0.007	31.526	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	153	THR	0	0.041	0.017	33.300	0.001	0.001	0.000	0.000	0.000	0.000
148	A	154	VAL	0	-0.009	0.013	31.804	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	155	ARG	1	0.873	0.926	34.472	0.073	0.073	0.000	0.000	0.000	0.000
150	A	156	GLU	-1	-0.780	-0.875	35.535	-0.075	-0.075	0.000	0.000	0.000	0.000
151	A	157	VAL	0	0.014	0.005	31.361	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	158	LEU	0	-0.053	-0.010	30.695	0.002	0.002	0.000	0.000	0.000	0.000
153	A	159	SER	0	0.047	0.010	27.535	0.001	0.001	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.814	-0.864	25.496	-0.178	-0.178	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.835	0.881	21.351	0.224	0.224	0.000	0.000	0.000	0.000
156	A	162	GLU	-1	-0.915	-0.961	24.302	-0.183	-0.183	0.000	0.000	0.000	0.000
157	A	163	LEU	0	-0.024	-0.006	27.098	0.009	0.009	0.000	0.000	0.000	0.000
158	A	164	HIS	0	-0.034	-0.039	30.215	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	165	LEU	0	0.003	0.002	28.762	0.005	0.005	0.000	0.000	0.000	0.000
160	A	166	SER	0	-0.080	-0.045	32.987	0.001	0.001	0.000	0.000	0.000	0.000
161	A	167	TRP	0	0.003	-0.012	29.248	0.003	0.003	0.000	0.000	0.000	0.000
162	A	168	GLU	-1	-0.848	-0.896	36.019	-0.022	-0.022	0.000	0.000	0.000	0.000
163	A	169	VAL	0	0.016	0.002	38.528	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	170	GLY	0	-0.017	-0.016	41.425	0.002	0.002	0.000	0.000	0.000	0.000
165	A	171	LYS	1	0.888	0.943	37.491	0.020	0.020	0.000	0.000	0.000	0.000
166	A	172	PRO	0	-0.012	0.003	33.992	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	173	ARG	1	0.984	0.980	31.511	0.040	0.040	0.000	0.000	0.000	0.000
168	A	174	PRO	0	0.019	0.022	27.334	0.002	0.002	0.000	0.000	0.000	0.000
169	A	175	PRO	0	-0.048	-0.019	24.676	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	176	LEU	0	-0.018	-0.010	24.443	0.001	0.001	0.000	0.000	0.000	0.000
171	A	177	ASN	0	0.064	0.029	19.472	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.856	0.916	15.233	0.268	0.268	0.000	0.000	0.000	0.000
173	A	179	ASN	0	-0.055	-0.034	16.940	0.021	0.021	0.000	0.000	0.000	0.000
174	A	180	TYR	0	-0.003	0.002	19.340	0.023	0.023	0.000	0.000	0.000	0.000
175	A	181	VAL	0	-0.019	-0.005	20.188	-0.018	-0.018	0.000	0.000	0.000	0.000
176	A	182	PHE	0	0.006	-0.004	22.953	0.014	0.014	0.000	0.000	0.000	0.000
177	A	183	THR	0	-0.013	-0.003	25.792	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	184	GLY	0	0.042	0.034	28.478	0.000	0.000	0.000	0.000	0.000	0.000
179	A	185	TYR	0	-0.048	-0.034	30.516	0.007	0.007	0.000	0.000	0.000	0.000
180	A	186	NME	0	0.073	0.053	34.209	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	193	ACE	0	0.035	0.010	35.805	0.000	0.000	0.000	0.000	0.000	0.000
182	A	194	GLN	0	-0.055	-0.051	31.372	0.007	0.007	0.000	0.000	0.000	0.000
183	A	195	ILE	0	-0.023	0.035	30.310	0.001	0.001	0.000	0.000	0.000	0.000
184	A	196	GLY	0	0.051	0.015	26.564	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	197	GLU	-1	-0.912	-0.972	22.526	-0.019	-0.019	0.000	0.000	0.000	0.000
186	A	198	TYR	0	0.020	0.013	23.197	-0.018	-0.018	0.000	0.000	0.000	0.000
187	A	199	THR	0	-0.031	0.002	18.978	0.005	0.005	0.000	0.000	0.000	0.000
188	A	200	PHE	0	-0.010	-0.012	21.906	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	201	GLU	-1	-0.810	-0.899	18.073	-0.253	-0.253	0.000	0.000	0.000	0.000
190	A	202	LYS	1	0.903	0.973	22.300	0.109	0.109	0.000	0.000	0.000	0.000
191	A	203	NME	0	0.024	0.031	23.694	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	206	ACE	0	0.036	0.009	32.959	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	207	ASH	0	-0.058	-0.037	32.851	0.006	0.006	0.000	0.000	0.000	0.000
194	A	208	ALA	0	0.043	0.028	29.305	0.002	0.002	0.000	0.000	0.000	0.000
195	A	209	VAL	0	-0.053	-0.027	25.469	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	210	VAL	0	0.041	0.012	20.925	0.000	0.000	0.000	0.000	0.000	0.000
197	A	211	TYR	0	-0.075	-0.037	22.798	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	212	ARG	1	0.906	0.942	16.876	0.151	0.151	0.000	0.000	0.000	0.000
199	A	213	GLY	0	0.045	0.010	21.185	0.012	0.012	0.000	0.000	0.000	0.000
200	A	214	THR	0	-0.074	-0.042	20.069	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	215	THR	0	0.017	0.016	21.680	0.000	0.000	0.000	0.000	0.000	0.000
202	A	216	THR	0	0.012	0.001	23.549	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	217	TYR	0	0.004	-0.010	25.743	0.010	0.010	0.000	0.000	0.000	0.000
204	A	218	LYS	1	0.951	0.977	29.332	0.073	0.073	0.000	0.000	0.000	0.000
205	A	219	LEU	0	-0.044	-0.007	29.174	0.006	0.006	0.000	0.000	0.000	0.000
206	A	220	ASN	0	-0.023	-0.018	32.215	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	221	VAL	0	-0.003	0.000	34.940	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	222	GLY	0	-0.003	-0.003	37.405	0.003	0.003	0.000	0.000	0.000	0.000
209	A	223	ASP	-1	-0.818	-0.901	33.767	-0.050	-0.050	0.000	0.000	0.000	0.000
210	A	224	TYR	0	-0.050	-0.038	34.366	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	225	PHE	0	-0.008	-0.019	28.550	0.002	0.002	0.000	0.000	0.000	0.000
212	A	226	VAL	0	0.009	-0.008	30.597	0.002	0.002	0.000	0.000	0.000	0.000
213	A	227	LEU	0	0.009	0.013	26.500	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	228	THR	0	0.006	-0.010	27.118	0.004	0.004	0.000	0.000	0.000	0.000
215	A	229	SER	0	0.017	0.016	28.420	0.007	0.007	0.000	0.000	0.000	0.000
216	A	230	HIS	0	-0.068	-0.028	28.238	0.000	0.000	0.000	0.000	0.000	0.000
217	A	231	THR	0	0.025	0.005	30.763	0.001	0.001	0.000	0.000	0.000	0.000
218	A	232	VAL	0	-0.015	0.010	31.371	0.004	0.004	0.000	0.000	0.000	0.000
219	A	233	MET	0	0.046	0.024	32.573	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	234	PRO	0	0.040	0.021	33.822	0.003	0.003	0.000	0.000	0.000	0.000
221	A	235	LEU	0	-0.049	0.004	30.568	0.004	0.004	0.000	0.000	0.000	0.000
222	A	236	SER	0	-0.034	-0.019	34.464	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	237	ALA	0	0.011	0.022	32.483	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	238	PRO	0	0.027	0.034	33.398	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	239	THR	0	-0.040	-0.043	29.018	0.010	0.010	0.000	0.000	0.000	0.000
226	A	240	LEU	0	-0.006	0.010	27.049	0.015	0.015	0.000	0.000	0.000	0.000
227	A	241	VAL	0	0.036	0.033	30.646	-0.012	-0.012	0.000	0.000	0.000	0.000
228	A	242	PRO	0	0.006	0.002	33.098	0.005	0.005	0.000	0.000	0.000	0.000
229	A	243	GLN	0	0.018	-0.008	30.585	0.001	0.001	0.000	0.000	0.000	0.000
230	A	244	GLU	-1	-0.819	-0.868	34.408	0.106	0.106	0.000	0.000	0.000	0.000
231	A	245	HIS	0	0.022	0.012	33.361	0.011	0.011	0.000	0.000	0.000	0.000
232	A	246	TYR	0	-0.049	-0.045	33.970	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	247	VAL	0	0.037	0.016	37.168	0.004	0.004	0.000	0.000	0.000	0.000
234	A	248	ARG	1	0.920	0.957	37.039	-0.110	-0.110	0.000	0.000	0.000	0.000
235	A	249	ILE	0	0.024	0.012	32.246	0.001	0.001	0.000	0.000	0.000	0.000
236	A	250	THR	0	0.015	0.019	34.132	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	251	GLY	0	-0.013	-0.003	33.728	0.009	0.009	0.000	0.000	0.000	0.000
238	A	252	LEU	0	0.002	0.011	28.893	0.004	0.004	0.000	0.000	0.000	0.000
239	A	253	TYR	0	0.018	-0.004	32.088	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	254	PRO	0	-0.011	0.004	30.501	0.005	0.005	0.000	0.000	0.000	0.000
241	A	255	THR	0	-0.003	0.005	28.135	-0.015	-0.015	0.000	0.000	0.000	0.000
242	A	256	LEU	0	-0.028	-0.021	31.111	0.002	0.002	0.000	0.000	0.000	0.000
243	A	257	ASN	0	-0.009	-0.012	29.649	-0.014	-0.014	0.000	0.000	0.000	0.000
244	A	258	ILE	0	-0.048	-0.007	23.576	0.002	0.002	0.000	0.000	0.000	0.000
245	A	259	SER	0	0.064	0.017	22.670	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	260	ASP	-1	-0.817	-0.912	24.007	0.192	0.192	0.000	0.000	0.000	0.000
247	A	261	GLU	-1	-0.793	-0.849	17.013	0.427	0.427	0.000	0.000	0.000	0.000
248	A	262	PHE	0	-0.044	-0.009	17.415	0.039	0.039	0.000	0.000	0.000	0.000
249	A	263	SER	0	0.027	0.009	21.736	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	264	SER	0	-0.003	-0.016	21.165	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	265	ASN	0	-0.045	-0.009	18.669	-0.020	-0.020	0.000	0.000	0.000	0.000
252	A	266	VAL	0	0.048	0.035	23.165	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	267	ALA	0	0.041	0.023	26.632	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	268	ASN	0	-0.014	-0.021	22.494	-0.029	-0.029	0.000	0.000	0.000	0.000
255	A	269	TYR	0	0.019	0.003	19.785	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	270	GLN	0	-0.026	0.007	26.072	-0.013	-0.013	0.000	0.000	0.000	0.000
257	A	271	LYS	1	0.864	0.933	27.960	-0.195	-0.195	0.000	0.000	0.000	0.000
258	A	272	VAL	0	-0.022	-0.008	24.312	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	273	GLY	0	0.043	0.023	27.672	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	274	MET	0	-0.078	-0.040	30.660	-0.013	-0.013	0.000	0.000	0.000	0.000
261	A	275	GLN	0	0.022	0.004	29.963	-0.011	-0.011	0.000	0.000	0.000	0.000
262	A	276	LYS	1	0.854	0.947	31.165	-0.115	-0.115	0.000	0.000	0.000	0.000
263	A	277	TYR	0	0.006	-0.005	27.692	0.009	0.009	0.000	0.000	0.000	0.000
264	A	278	SER	0	0.021	0.008	25.766	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	279	THR	0	-0.025	-0.028	23.464	0.016	0.016	0.000	0.000	0.000	0.000
266	A	280	LEU	0	0.009	-0.005	17.863	-0.010	-0.010	0.000	0.000	0.000	0.000
267	A	281	GLN	0	-0.009	-0.020	19.333	0.013	0.013	0.000	0.000	0.000	0.000
268	A	282	GLY	0	0.027	0.000	16.030	-0.021	-0.021	0.000	0.000	0.000	0.000
269	A	283	PRO	0	-0.001	0.024	14.695	0.104	0.104	0.000	0.000	0.000	0.000
270	A	284	PRO	0	-0.005	0.016	10.323	0.126	0.126	0.000	0.000	0.000	0.000
271	A	285	GLY	0	0.066	0.036	9.987	-0.113	-0.113	0.000	0.000	0.000	0.000
272	A	286	THR	0	-0.045	-0.030	10.804	-0.099	-0.099	0.000	0.000	0.000	0.000
273	A	287	GLY	0	0.067	0.029	12.507	-0.093	-0.093	0.000	0.000	0.000	0.000
274	A	288	LYS	1	0.858	0.938	11.472	-1.075	-1.075	0.000	0.000	0.000	0.000
275	A	289	SER	0	0.065	0.023	9.968	-0.223	-0.223	0.000	0.000	0.000	0.000
276	A	290	HIS	0	-0.064	-0.034	12.425	-0.100	-0.100	0.000	0.000	0.000	0.000
277	A	291	PHE	0	0.019	0.011	14.551	-0.091	-0.091	0.000	0.000	0.000	0.000
278	A	292	ALA	0	0.023	0.006	15.415	-0.072	-0.072	0.000	0.000	0.000	0.000
279	A	293	ILE	0	-0.014	0.009	14.752	-0.065	-0.065	0.000	0.000	0.000	0.000
280	A	294	GLY	0	0.075	0.020	17.543	-0.053	-0.053	0.000	0.000	0.000	0.000
281	A	295	LEU	0	-0.053	-0.017	19.811	-0.047	-0.047	0.000	0.000	0.000	0.000
282	A	296	ALA	0	-0.008	-0.003	21.290	-0.034	-0.034	0.000	0.000	0.000	0.000
283	A	297	LEU	0	0.003	0.013	20.585	-0.028	-0.028	0.000	0.000	0.000	0.000
284	A	298	TYR	0	0.011	0.007	23.976	-0.028	-0.028	0.000	0.000	0.000	0.000
285	A	299	TYR	0	-0.022	-0.050	25.854	-0.029	-0.029	0.000	0.000	0.000	0.000
286	A	300	PRO	0	0.057	0.051	26.628	0.004	0.004	0.000	0.000	0.000	0.000
287	A	301	SER	0	-0.021	-0.002	27.667	0.000	0.000	0.000	0.000	0.000	0.000
288	A	302	ALA	0	-0.043	-0.012	27.271	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	303	ARG	1	0.842	0.915	26.922	-0.134	-0.134	0.000	0.000	0.000	0.000
290	A	304	ILE	0	-0.043	-0.025	21.778	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	305	VAL	0	-0.013	0.002	22.738	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	306	TYR	0	-0.014	-0.031	17.341	0.011	0.011	0.000	0.000	0.000	0.000
293	A	307	THR	0	-0.026	-0.031	18.642	-0.019	-0.019	0.000	0.000	0.000	0.000
294	A	308	ALA	0	0.045	0.019	15.065	0.043	0.043	0.000	0.000	0.000	0.000
295	A	309	CYS	0	-0.018	0.005	17.072	-0.042	-0.042	0.000	0.000	0.000	0.000
296	A	310	SER	0	0.004	-0.004	12.362	-0.044	-0.044	0.000	0.000	0.000	0.000
297	A	311	HIS	0	0.084	0.017	13.985	0.069	0.069	0.000	0.000	0.000	0.000
298	A	312	ALA	0	0.037	0.041	8.583	0.011	0.011	0.000	0.000	0.000	0.000
299	A	313	ALA	0	0.045	0.031	9.450	0.205	0.205	0.000	0.000	0.000	0.000
300	A	314	VAL	0	0.031	0.015	11.192	0.115	0.115	0.000	0.000	0.000	0.000
301	A	315	ASP	-1	-0.700	-0.840	10.311	0.238	0.238	0.000	0.000	0.000	0.000
302	A	316	ALA	0	-0.023	0.005	7.654	0.055	0.055	0.000	0.000	0.000	0.000
303	A	317	LEU	0	-0.007	-0.003	9.050	0.029	0.029	0.000	0.000	0.000	0.000
304	A	318	CYS	0	-0.067	-0.028	12.478	-0.078	-0.078	0.000	0.000	0.000	0.000
305	A	319	GLU	-1	-0.880	-0.947	8.213	0.360	0.360	0.000	0.000	0.000	0.000
306	A	320	LYS	1	0.770	0.877	9.806	-1.279	-1.279	0.000	0.000	0.000	0.000
307	A	321	ALA	0	0.022	-0.005	12.225	-0.100	-0.100	0.000	0.000	0.000	0.000
308	A	322	LEU	0	-0.024	-0.004	13.911	-0.068	-0.068	0.000	0.000	0.000	0.000
309	A	323	LYS	1	0.899	0.974	13.437	-0.459	-0.459	0.000	0.000	0.000	0.000
310	A	324	TYR	0	-0.116	-0.088	13.875	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	325	LEU	0	0.022	0.012	18.424	-0.031	-0.031	0.000	0.000	0.000	0.000
312	A	326	PRO	0	-0.036	-0.018	20.390	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	327	ILE	0	0.070	0.034	19.537	0.005	0.005	0.000	0.000	0.000	0.000
314	A	328	ASP	-1	-0.843	-0.919	21.972	0.131	0.131	0.000	0.000	0.000	0.000
315	A	329	LYS	1	0.843	0.929	24.486	-0.155	-0.155	0.000	0.000	0.000	0.000
316	A	330	CYS	0	-0.042	-0.007	19.871	0.025	0.025	0.000	0.000	0.000	0.000
317	A	331	SER	0	-0.043	-0.046	21.854	-0.027	-0.027	0.000	0.000	0.000	0.000
318	A	332	ARG	1	0.829	0.910	14.195	-0.180	-0.180	0.000	0.000	0.000	0.000
319	A	333	ILE	0	-0.011	-0.018	19.569	-0.030	-0.030	0.000	0.000	0.000	0.000
320	A	334	ILE	0	0.031	0.018	18.887	0.016	0.016	0.000	0.000	0.000	0.000
321	A	335	PRO	0	-0.025	-0.014	20.766	-0.008	-0.008	0.000	0.000	0.000	0.000
322	A	336	ALA	0	0.049	0.007	23.867	-0.009	-0.009	0.000	0.000	0.000	0.000
323	A	337	ARG	1	0.913	0.967	25.811	-0.013	-0.013	0.000	0.000	0.000	0.000
324	A	338	ALA	0	0.040	0.021	20.926	0.005	0.005	0.000	0.000	0.000	0.000
325	A	339	ARG	1	0.908	0.951	19.479	-0.061	-0.061	0.000	0.000	0.000	0.000
326	A	340	VAL	0	-0.052	-0.032	14.550	-0.022	-0.022	0.000	0.000	0.000	0.000
327	A	341	GLU	-1	-0.913	-0.942	14.301	-0.198	-0.198	0.000	0.000	0.000	0.000
328	A	342	CYS	0	-0.101	-0.046	13.848	0.009	0.009	0.000	0.000	0.000	0.000
329	A	343	PHE	0	0.016	-0.010	12.107	-0.047	-0.047	0.000	0.000	0.000	0.000
330	A	344	ASP	-1	-0.823	-0.884	14.385	-0.010	-0.010	0.000	0.000	0.000	0.000
331	A	345	LYS	1	0.841	0.904	15.088	0.002	0.002	0.000	0.000	0.000	0.000
332	A	346	PHE	0	0.011	0.016	16.569	0.006	0.006	0.000	0.000	0.000	0.000
333	A	347	LYS	1	0.984	1.001	19.892	-0.104	-0.104	0.000	0.000	0.000	0.000
334	A	348	VAL	0	0.064	0.048	20.778	0.019	0.019	0.000	0.000	0.000	0.000
335	A	349	ASN	0	-0.037	-0.013	23.185	0.000	0.000	0.000	0.000	0.000	0.000
336	A	350	SER	0	-0.061	-0.050	25.200	-0.014	-0.014	0.000	0.000	0.000	0.000
337	A	351	THR	0	0.045	0.001	26.032	0.015	0.015	0.000	0.000	0.000	0.000
338	A	352	LEU	0	-0.026	-0.015	27.691	0.009	0.009	0.000	0.000	0.000	0.000
339	A	353	GLU	-1	-0.769	-0.807	25.067	0.113	0.113	0.000	0.000	0.000	0.000
340	A	354	GLN	0	-0.050	-0.040	25.928	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	355	TYR	0	-0.003	-0.025	21.084	0.016	0.016	0.000	0.000	0.000	0.000
342	A	356	VAL	0	0.004	0.016	22.304	-0.012	-0.012	0.000	0.000	0.000	0.000
343	A	357	PHE	0	0.033	0.005	16.182	0.027	0.027	0.000	0.000	0.000	0.000
344	A	358	CYS	0	-0.021	0.001	18.834	-0.042	-0.042	0.000	0.000	0.000	0.000
345	A	359	THR	0	-0.015	0.003	16.598	0.013	0.013	0.000	0.000	0.000	0.000
346	A	360	VAL	0	0.058	0.020	18.988	-0.025	-0.025	0.000	0.000	0.000	0.000
347	A	361	ASN	0	-0.001	0.002	21.678	-0.009	-0.009	0.000	0.000	0.000	0.000
348	A	362	ALA	0	-0.060	-0.021	22.100	-0.018	-0.018	0.000	0.000	0.000	0.000
349	A	363	LEU	0	-0.015	0.004	22.749	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	364	PRO	0	0.031	0.014	25.141	-0.014	-0.014	0.000	0.000	0.000	0.000
351	A	365	GLU	-1	-0.940	-0.965	28.367	0.092	0.092	0.000	0.000	0.000	0.000
352	A	366	THR	0	-0.046	-0.019	28.056	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	367	THR	0	0.026	0.006	31.121	0.003	0.003	0.000	0.000	0.000	0.000
354	A	368	ALA	0	0.002	0.000	27.139	0.004	0.004	0.000	0.000	0.000	0.000
355	A	369	ASP	-1	-0.761	-0.820	28.872	0.140	0.140	0.000	0.000	0.000	0.000
356	A	370	ILE	0	0.012	-0.013	24.099	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	371	VAL	0	0.012	0.015	23.617	0.002	0.002	0.000	0.000	0.000	0.000
358	A	372	VAL	0	0.003	0.007	18.213	0.002	0.002	0.000	0.000	0.000	0.000
359	A	373	PHE	0	0.003	-0.012	18.930	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	374	ASP	-1	-0.718	-0.804	12.893	0.891	0.891	0.000	0.000	0.000	0.000
361	A	375	GLU	-1	-0.759	-0.819	11.529	0.724	0.724	0.000	0.000	0.000	0.000
362	A	376	ILE	0	0.017	0.008	14.877	-0.063	-0.063	0.000	0.000	0.000	0.000
363	A	377	SER	0	0.015	0.004	16.390	-0.022	-0.022	0.000	0.000	0.000	0.000
364	A	378	MET	0	-0.041	0.004	14.481	-0.054	-0.054	0.000	0.000	0.000	0.000
365	A	379	ALA	0	-0.003	0.007	17.864	-0.032	-0.032	0.000	0.000	0.000	0.000
366	A	380	THR	0	-0.029	-0.018	20.955	-0.015	-0.015	0.000	0.000	0.000	0.000
367	A	381	ASN	0	0.042	-0.028	24.331	0.022	0.022	0.000	0.000	0.000	0.000
368	A	382	TYR	0	-0.011	-0.017	26.868	0.001	0.001	0.000	0.000	0.000	0.000
369	A	383	ASP	-1	-0.758	-0.821	22.533	0.164	0.164	0.000	0.000	0.000	0.000
370	A	384	LEU	0	-0.028	-0.005	23.934	0.004	0.004	0.000	0.000	0.000	0.000
371	A	385	SER	0	0.039	0.036	26.154	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	386	VAL	0	0.004	-0.005	26.505	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	387	VAL	0	0.007	0.007	23.418	-0.004	-0.004	0.000	0.000	0.000	0.000
374	A	388	ASN	0	-0.019	0.011	26.661	0.005	0.005	0.000	0.000	0.000	0.000
375	A	389	ALA	0	-0.014	-0.002	29.993	-0.007	-0.007	0.000	0.000	0.000	0.000
376	A	390	ARG	1	0.825	0.912	26.730	-0.117	-0.117	0.000	0.000	0.000	0.000
377	A	391	LEU	0	0.034	0.026	24.745	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	392	ARG	1	0.848	0.938	29.404	-0.110	-0.110	0.000	0.000	0.000	0.000
379	A	393	ALA	0	0.036	0.002	28.887	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	394	LYS	1	0.748	0.883	30.862	-0.137	-0.137	0.000	0.000	0.000	0.000
381	A	395	HIS	1	0.781	0.873	28.148	-0.174	-0.174	0.000	0.000	0.000	0.000
382	A	396	TYR	0	-0.013	-0.020	25.989	0.006	0.006	0.000	0.000	0.000	0.000
383	A	397	VAL	0	-0.002	-0.001	21.406	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	398	TYR	0	-0.022	-0.015	21.239	0.016	0.016	0.000	0.000	0.000	0.000
385	A	399	ILE	0	0.028	0.011	15.544	-0.005	-0.005	0.000	0.000	0.000	0.000
386	A	400	GLY	0	0.026	0.005	15.417	0.027	0.027	0.000	0.000	0.000	0.000
387	A	401	ASP	-1	-0.702	-0.824	15.616	0.404	0.404	0.000	0.000	0.000	0.000
388	A	402	PRO	0	0.032	0.017	17.498	0.005	0.005	0.000	0.000	0.000	0.000
389	A	403	ALA	0	0.006	0.018	18.223	-0.033	-0.033	0.000	0.000	0.000	0.000
390	A	404	GLN	0	-0.059	-0.040	11.936	0.110	0.110	0.000	0.000	0.000	0.000
391	A	405	LEU	0	-0.004	0.007	13.744	-0.058	-0.058	0.000	0.000	0.000	0.000
392	A	406	PRO	0	0.018	0.040	16.757	0.044	0.044	0.000	0.000	0.000	0.000
393	A	407	ALA	0	0.035	0.006	18.450	-0.006	-0.006	0.000	0.000	0.000	0.000
394	A	408	PRO	0	-0.038	-0.024	18.428	-0.012	-0.012	0.000	0.000	0.000	0.000
395	A	409	ARG	1	0.800	0.931	21.542	-0.129	-0.129	0.000	0.000	0.000	0.000
396	A	410	THR	0	0.016	0.000	24.549	-0.006	-0.006	0.000	0.000	0.000	0.000
397	A	411	LEU	0	-0.018	0.003	26.508	-0.009	-0.009	0.000	0.000	0.000	0.000
398	A	412	LEU	0	-0.041	0.017	26.939	-0.004	-0.004	0.000	0.000	0.000	0.000
399	A	413	THR	0	0.020	0.013	28.497	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	414	LYS	1	0.843	0.940	30.878	-0.027	-0.027	0.000	0.000	0.000	0.000
401	A	415	GLY	0	0.074	0.037	31.960	0.005	0.005	0.000	0.000	0.000	0.000
402	A	416	THR	0	-0.014	-0.007	27.226	-0.004	-0.004	0.000	0.000	0.000	0.000
403	A	417	LEU	0	0.006	0.010	24.411	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	418	GLU	-1	-0.750	-0.863	25.236	0.113	0.113	0.000	0.000	0.000	0.000
405	A	419	PRO	0	0.044	0.003	22.640	0.003	0.003	0.000	0.000	0.000	0.000
406	A	420	GLU	-1	-0.836	-0.868	24.404	0.120	0.120	0.000	0.000	0.000	0.000
407	A	421	TYR	0	0.006	-0.016	27.109	-0.004	-0.004	0.000	0.000	0.000	0.000
408	A	422	PHE	0	-0.023	0.012	20.084	-0.007	-0.007	0.000	0.000	0.000	0.000
409	A	423	ASN	0	0.020	0.015	21.728	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	424	SER	0	0.032	-0.001	25.999	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	425	VAL	0	0.027	0.030	22.684	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	426	CYS	0	-0.060	-0.030	22.018	0.013	0.013	0.000	0.000	0.000	0.000
413	A	427	ARG	1	0.881	0.937	24.346	-0.121	-0.121	0.000	0.000	0.000	0.000
414	A	428	LEU	0	-0.023	0.007	27.832	-0.007	-0.007	0.000	0.000	0.000	0.000
415	A	429	MET	0	-0.024	-0.016	20.628	0.000	0.000	0.000	0.000	0.000	0.000
416	A	430	LYS	1	0.840	0.913	23.868	-0.187	-0.187	0.000	0.000	0.000	0.000
417	A	431	THR	0	-0.068	-0.031	27.294	-0.013	-0.013	0.000	0.000	0.000	0.000
418	A	432	ILE	0	-0.025	-0.010	30.521	-0.008	-0.008	0.000	0.000	0.000	0.000
419	A	433	GLY	0	0.041	0.042	27.698	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	434	PRO	0	-0.036	-0.020	23.625	0.001	0.001	0.000	0.000	0.000	0.000
421	A	435	ASP	-1	-0.813	-0.865	25.736	0.187	0.187	0.000	0.000	0.000	0.000
422	A	436	MET	0	-0.037	-0.016	22.861	-0.010	-0.010	0.000	0.000	0.000	0.000
423	A	437	PHE	0	0.023	0.012	20.711	0.024	0.024	0.000	0.000	0.000	0.000
424	A	438	LEU	0	-0.058	-0.014	16.209	-0.020	-0.020	0.000	0.000	0.000	0.000
425	A	439	GLY	0	0.076	0.026	18.494	0.023	0.023	0.000	0.000	0.000	0.000
426	A	440	THR	0	-0.047	-0.019	18.388	-0.035	-0.035	0.000	0.000	0.000	0.000
427	A	441	CYS	0	-0.013	-0.010	12.946	0.062	0.062	0.000	0.000	0.000	0.000
428	A	442	ARG	1	0.959	0.979	13.080	-0.453	-0.453	0.000	0.000	0.000	0.000
429	A	443	ARG	1	0.836	0.931	6.241	-2.372	-2.372	0.000	0.000	0.000	0.000
430	A	444	CYS	0	-0.063	-0.016	10.362	-0.085	-0.085	0.000	0.000	0.000	0.000
431	A	445	PRO	0	0.085	0.050	12.063	0.015	0.015	0.000	0.000	0.000	0.000
432	A	446	ALA	0	0.045	0.015	15.156	0.026	0.026	0.000	0.000	0.000	0.000
433	A	447	GLU	-1	-0.745	-0.863	17.967	-0.007	-0.007	0.000	0.000	0.000	0.000
434	A	448	ILE	0	0.000	0.004	12.549	0.006	0.006	0.000	0.000	0.000	0.000
435	A	449	VAL	0	-0.038	-0.015	15.177	0.025	0.025	0.000	0.000	0.000	0.000
436	A	450	ASP	-1	-0.761	-0.855	17.215	0.139	0.139	0.000	0.000	0.000	0.000
437	A	451	THR	0	-0.031	-0.007	18.764	-0.012	-0.012	0.000	0.000	0.000	0.000
438	A	452	VAL	0	0.025	0.004	15.854	-0.004	-0.004	0.000	0.000	0.000	0.000
439	A	453	SER	0	-0.058	-0.041	18.976	0.004	0.004	0.000	0.000	0.000	0.000
440	A	454	ALA	0	0.047	0.036	21.124	0.000	0.000	0.000	0.000	0.000	0.000
441	A	455	LEU	0	-0.089	-0.023	20.098	-0.008	-0.008	0.000	0.000	0.000	0.000
442	A	456	VAL	0	-0.029	-0.024	18.825	-0.007	-0.007	0.000	0.000	0.000	0.000
443	A	457	TYR	0	-0.048	-0.044	16.381	0.023	0.023	0.000	0.000	0.000	0.000
444	A	458	ASP	-1	-0.792	-0.889	22.476	0.130	0.130	0.000	0.000	0.000	0.000
445	A	459	ASN	0	-0.030	-0.019	24.544	-0.007	-0.007	0.000	0.000	0.000	0.000
446	A	460	LYS	1	0.831	0.914	23.796	-0.149	-0.149	0.000	0.000	0.000	0.000
447	A	461	LEU	0	-0.047	-0.006	16.168	0.020	0.020	0.000	0.000	0.000	0.000
448	A	462	LYS	1	0.867	0.944	20.504	-0.191	-0.191	0.000	0.000	0.000	0.000
449	A	463	ALA	0	0.015	0.002	17.738	0.050	0.050	0.000	0.000	0.000	0.000
450	A	464	HIS	0	-0.003	0.003	16.383	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	465	LYS	1	0.777	0.895	11.029	-0.177	-0.177	0.000	0.000	0.000	0.000
452	A	466	ASP	-1	-0.773	-0.878	17.305	0.041	0.041	0.000	0.000	0.000	0.000
453	A	467	LYS	1	0.894	0.932	18.081	-0.029	-0.029	0.000	0.000	0.000	0.000
454	A	468	SER	0	-0.043	-0.029	15.589	0.003	0.003	0.000	0.000	0.000	0.000
455	A	469	ALA	0	0.003	0.018	18.012	-0.019	-0.019	0.000	0.000	0.000	0.000
456	A	470	GLN	0	-0.009	0.020	16.208	-0.058	-0.058	0.000	0.000	0.000	0.000
457	A	471	CYS	0	-0.040	0.008	16.142	-0.043	-0.043	0.000	0.000	0.000	0.000
458	A	472	PHE	0	0.040	0.020	17.720	0.021	0.021	0.000	0.000	0.000	0.000
459	A	473	LYS	1	0.802	0.905	19.176	0.006	0.006	0.000	0.000	0.000	0.000
460	A	474	MET	0	0.024	0.021	21.785	0.000	0.000	0.000	0.000	0.000	0.000
461	A	475	PHE	0	-0.004	0.012	23.995	-0.003	-0.003	0.000	0.000	0.000	0.000
462	A	476	TYR	0	0.045	0.017	25.727	-0.002	-0.002	0.000	0.000	0.000	0.000
463	A	477	LYS	1	0.871	0.938	26.247	0.028	0.028	0.000	0.000	0.000	0.000
464	A	478	GLY	0	-0.004	0.023	27.986	-0.005	-0.005	0.000	0.000	0.000	0.000
465	A	479	VAL	0	-0.011	-0.019	28.598	0.008	0.008	0.000	0.000	0.000	0.000
466	A	480	ILE	0	0.007	0.025	27.493	-0.011	-0.011	0.000	0.000	0.000	0.000
467	A	481	THR	0	-0.037	-0.006	28.280	0.003	0.003	0.000	0.000	0.000	0.000
468	A	482	HIS	0	0.028	-0.004	27.879	-0.007	-0.007	0.000	0.000	0.000	0.000
469	A	483	ASP	-1	-0.884	-0.919	25.893	-0.115	-0.115	0.000	0.000	0.000	0.000
470	A	484	VAL	0	0.037	0.005	27.239	0.001	0.001	0.000	0.000	0.000	0.000
471	A	485	SER	0	0.010	0.011	27.891	0.005	0.005	0.000	0.000	0.000	0.000
472	A	486	SER	0	-0.080	-0.034	22.687	0.005	0.005	0.000	0.000	0.000	0.000
473	A	487	ALA	0	0.055	0.036	23.976	-0.003	-0.003	0.000	0.000	0.000	0.000
474	A	488	ILE	0	-0.039	-0.023	23.176	-0.018	-0.018	0.000	0.000	0.000	0.000
475	A	489	ASN	0	0.016	-0.023	23.948	0.010	0.010	0.000	0.000	0.000	0.000
476	A	490	ARG	1	0.933	0.955	24.251	0.134	0.134	0.000	0.000	0.000	0.000
477	A	491	PRO	0	0.021	0.021	25.743	-0.013	-0.013	0.000	0.000	0.000	0.000
478	A	492	GLN	0	0.025	0.013	22.429	-0.018	-0.018	0.000	0.000	0.000	0.000
479	A	493	ILE	0	-0.010	0.002	20.463	-0.012	-0.012	0.000	0.000	0.000	0.000
480	A	494	GLY	0	-0.038	-0.020	22.453	-0.014	-0.014	0.000	0.000	0.000	0.000
481	A	495	VAL	0	0.044	0.011	23.224	-0.007	-0.007	0.000	0.000	0.000	0.000
482	A	496	VAL	0	0.004	0.014	17.975	-0.005	-0.005	0.000	0.000	0.000	0.000
483	A	497	ARG	1	0.899	0.940	21.148	0.162	0.162	0.000	0.000	0.000	0.000
484	A	498	GLU	-1	-0.790	-0.867	22.820	-0.162	-0.162	0.000	0.000	0.000	0.000
485	A	499	PHE	0	0.051	0.034	17.710	0.002	0.002	0.000	0.000	0.000	0.000
486	A	500	LEU	0	-0.002	-0.006	16.791	-0.003	-0.003	0.000	0.000	0.000	0.000
487	A	501	THR	0	-0.098	-0.050	20.774	0.004	0.004	0.000	0.000	0.000	0.000
488	A	502	ARG	1	0.867	0.925	23.854	0.158	0.158	0.000	0.000	0.000	0.000
489	A	503	ASN	0	-0.026	0.022	19.593	0.023	0.023	0.000	0.000	0.000	0.000
490	A	504	PRO	0	0.071	0.026	19.007	-0.043	-0.043	0.000	0.000	0.000	0.000
491	A	505	ALA	0	0.005	0.011	16.427	-0.042	-0.042	0.000	0.000	0.000	0.000
492	A	506	TRP	0	-0.015	-0.014	14.368	-0.110	-0.110	0.000	0.000	0.000	0.000
493	A	507	ARG	1	0.917	0.964	14.536	0.279	0.279	0.000	0.000	0.000	0.000
494	A	508	LYS	1	0.893	0.942	9.902	0.900	0.900	0.000	0.000	0.000	0.000
495	A	509	ALA	0	-0.033	-0.007	10.180	-0.267	-0.267	0.000	0.000	0.000	0.000
496	A	510	VAL	0	-0.021	-0.005	6.460	-0.012	-0.012	0.000	0.000	0.000	0.000
497	A	511	PHE	0	-0.003	0.000	9.695	0.179	0.179	0.000	0.000	0.000	0.000
498	A	512	ILE	0	-0.014	-0.028	8.436	-0.036	-0.036	0.000	0.000	0.000	0.000
499	A	513	SER	0	0.011	-0.005	12.829	0.069	0.069	0.000	0.000	0.000	0.000
500	A	514	PRO	0	-0.010	-0.009	15.458	0.000	0.000	0.000	0.000	0.000	0.000
501	A	515	TYR	0	0.012	0.024	17.688	0.034	0.034	0.000	0.000	0.000	0.000
502	A	516	ASN	0	0.071	0.026	16.889	-0.055	-0.055	0.000	0.000	0.000	0.000
503	A	517	SER	0	0.033	0.047	18.541	-0.024	-0.024	0.000	0.000	0.000	0.000
504	A	518	GLN	0	0.059	0.024	19.333	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	519	ASN	0	0.000	0.010	14.118	-0.008	-0.008	0.000	0.000	0.000	0.000
506	A	520	ALA	0	0.019	0.011	17.422	-0.036	-0.036	0.000	0.000	0.000	0.000
507	A	521	VAL	0	-0.029	-0.021	19.747	-0.007	-0.007	0.000	0.000	0.000	0.000
508	A	522	ALA	0	0.024	0.007	17.594	0.002	0.002	0.000	0.000	0.000	0.000
509	A	523	SER	0	-0.018	0.001	16.622	-0.009	-0.009	0.000	0.000	0.000	0.000
510	A	524	LYS	1	0.920	0.964	18.063	0.247	0.247	0.000	0.000	0.000	0.000
511	A	525	ILE	0	-0.047	-0.026	21.754	0.010	0.010	0.000	0.000	0.000	0.000
512	A	526	LEU	0	-0.053	-0.024	17.809	0.017	0.017	0.000	0.000	0.000	0.000
513	A	527	GLY	0	-0.014	0.007	18.180	-0.006	-0.006	0.000	0.000	0.000	0.000
514	A	528	LEU	0	-0.048	-0.005	13.316	-0.029	-0.029	0.000	0.000	0.000	0.000
515	A	529	PRO	0	0.009	0.013	9.759	0.054	0.054	0.000	0.000	0.000	0.000
516	A	530	THR	0	0.016	-0.003	11.504	0.020	0.020	0.000	0.000	0.000	0.000
517	A	531	GLN	0	-0.018	-0.008	7.213	-0.172	-0.172	0.000	0.000	0.000	0.000
518	A	532	THR	0	0.000	0.025	10.823	0.064	0.064	0.000	0.000	0.000	0.000
519	A	533	VAL	0	0.046	0.021	11.258	-0.017	-0.017	0.000	0.000	0.000	0.000
520	A	534	ASP	-1	-0.738	-0.785	11.351	0.160	0.160	0.000	0.000	0.000	0.000
521	A	535	SER	0	0.020	0.003	10.239	0.076	0.076	0.000	0.000	0.000	0.000
522	A	536	SER	0	0.003	-0.004	7.131	0.019	0.019	0.000	0.000	0.000	0.000
523	A	537	GLN	0	-0.023	-0.017	6.675	0.497	0.497	0.000	0.000	0.000	0.000
524	A	538	GLY	0	-0.012	0.006	7.061	-0.188	-0.188	0.000	0.000	0.000	0.000
525	A	539	SER	0	-0.045	-0.015	2.624	-1.165	0.612	0.960	-1.452	-1.285	0.014
526	A	540	GLU	-1	-0.854	-0.914	1.892	-3.837	-7.216	9.435	-3.528	-2.529	0.036
527	A	541	TYR	0	0.053	0.005	1.950	-11.665	-12.798	5.823	-2.515	-2.175	-0.035
528	A	542	ASP	-1	-0.821	-0.870	4.703	-0.064	-0.042	-0.001	-0.008	-0.013	0.000
529	A	543	TYR	0	-0.019	-0.036	8.099	0.260	0.260	0.000	0.000	0.000	0.000
530	A	544	VAL	0	0.015	0.006	8.445	-0.258	-0.258	0.000	0.000	0.000	0.000
531	A	545	ILE	0	0.025	0.005	10.751	0.121	0.121	0.000	0.000	0.000	0.000
532	A	546	PHE	0	0.045	0.011	13.574	-0.029	-0.029	0.000	0.000	0.000	0.000
533	A	547	THR	0	0.006	0.019	15.440	0.016	0.016	0.000	0.000	0.000	0.000
534	A	548	GLN	0	0.104	0.026	18.760	-0.007	-0.007	0.000	0.000	0.000	0.000
535	A	549	THR	0	-0.082	-0.036	20.339	0.002	0.002	0.000	0.000	0.000	0.000
536	A	550	THR	0	0.020	-0.001	22.792	0.003	0.003	0.000	0.000	0.000	0.000
537	A	551	GLU	-1	-0.760	-0.800	24.533	-0.031	-0.031	0.000	0.000	0.000	0.000
538	A	552	THR	0	0.010	0.000	25.270	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	553	ALA	0	0.093	0.041	25.687	0.004	0.004	0.000	0.000	0.000	0.000
540	A	554	HIS	0	-0.030	-0.010	19.408	0.029	0.029	0.000	0.000	0.000	0.000
541	A	555	SER	0	-0.038	-0.049	21.019	0.017	0.017	0.000	0.000	0.000	0.000
542	A	556	CYS	0	-0.015	0.018	21.359	-0.007	-0.007	0.000	0.000	0.000	0.000
543	A	557	ASN	0	0.065	0.072	20.562	0.029	0.029	0.000	0.000	0.000	0.000
544	A	558	VAL	0	0.056	0.011	20.359	0.003	0.003	0.000	0.000	0.000	0.000
545	A	559	ASN	0	0.015	0.020	18.270	-0.003	-0.003	0.000	0.000	0.000	0.000
546	A	560	ARG	1	0.799	0.881	16.167	-0.028	-0.028	0.000	0.000	0.000	0.000
547	A	561	PHE	0	0.055	0.008	15.458	0.003	0.003	0.000	0.000	0.000	0.000
548	A	562	ASN	0	0.003	-0.025	15.709	0.000	0.000	0.000	0.000	0.000	0.000
549	A	563	VAL	0	-0.011	0.015	10.724	0.041	0.041	0.000	0.000	0.000	0.000
550	A	564	ALA	0	-0.017	0.003	11.083	0.045	0.045	0.000	0.000	0.000	0.000
551	A	565	ILE	0	0.012	-0.005	11.273	-0.062	-0.062	0.000	0.000	0.000	0.000
552	A	566	THR	0	-0.027	-0.030	11.202	0.026	0.026	0.000	0.000	0.000	0.000
553	A	567	ARG	1	0.822	0.904	6.608	-0.852	-0.852	0.000	0.000	0.000	0.000
554	A	568	ALA	0	0.023	0.024	6.195	-0.214	-0.214	0.000	0.000	0.000	0.000
555	A	569	LYS	1	0.875	0.924	4.924	1.035	1.035	0.000	0.000	0.000	0.000
556	A	570	VAL	0	-0.046	-0.012	9.061	0.093	0.093	0.000	0.000	0.000	0.000
557	A	571	GLY	0	0.065	0.031	11.622	0.087	0.087	0.000	0.000	0.000	0.000
558	A	572	ILE	0	-0.020	-0.014	11.876	-0.095	-0.095	0.000	0.000	0.000	0.000
559	A	573	LEU	0	0.007	0.029	14.025	0.041	0.041	0.000	0.000	0.000	0.000
560	A	574	CYS	0	-0.055	-0.016	16.257	-0.031	-0.031	0.000	0.000	0.000	0.000
561	A	575	ILE	0	0.010	0.013	18.386	0.016	0.016	0.000	0.000	0.000	0.000
562	A	576	MET	0	-0.030	0.000	20.764	-0.006	-0.006	0.000	0.000	0.000	0.000
563	A	577	SER	0	0.019	-0.025	23.028	-0.007	-0.007	0.000	0.000	0.000	0.000
564	A	578	ASP	-1	-0.754	-0.851	24.956	0.010	0.010	0.000	0.000	0.000	0.000
565	A	579	ARG	1	0.826	0.915	26.037	0.022	0.022	0.000	0.000	0.000	0.000
566	A	580	ASP	-1	-0.669	-0.795	27.288	0.041	0.041	0.000	0.000	0.000	0.000
567	A	581	LEU	0	-0.032	-0.022	21.547	0.004	0.004	0.000	0.000	0.000	0.000
568	A	582	TYR	0	0.006	-0.003	23.295	-0.002	-0.002	0.000	0.000	0.000	0.000
569	A	583	ASP	-1	-0.780	-0.872	24.707	-0.013	-0.013	0.000	0.000	0.000	0.000
570	A	584	LYS	1	0.813	0.924	23.918	-0.052	-0.052	0.000	0.000	0.000	0.000
571	A	585	LEU	0	-0.040	0.010	18.624	0.011	0.011	0.000	0.000	0.000	0.000
572	A	586	GLN	0	-0.018	0.005	21.556	-0.014	-0.014	0.000	0.000	0.000	0.000
573	A	587	PHE	0	-0.026	-0.038	16.445	0.001	0.001	0.000	0.000	0.000	0.000
574	A	588	THR	0	0.064	0.037	21.921	0.008	0.008	0.000	0.000	0.000	0.000
575	A	589	SER	0	-0.030	-0.016	23.317	-0.011	-0.011	0.000	0.000	0.000	0.000
576	A	590	LEU	0	-0.021	-0.014	21.932	-0.002	-0.002	0.000	0.000	0.000	0.000
577	A	591	GLU	-1	-0.936	-0.974	26.036	-0.055	-0.055	0.000	0.000	0.000	0.000
578	A	592	ILE	-1	-0.965	-0.982	27.238	-0.105	-0.105	0.000	0.000	0.000	0.000
579	A	801	HOH	0	0.011	0.015	35.592	-0.001	-0.001	0.000	0.000	0.000	0.000
580	A	802	HOH	0	-0.054	-0.048	25.582	0.004	0.004	0.000	0.000	0.000	0.000
581	A	803	HOH	0	-0.050	-0.059	24.174	-0.007	-0.007	0.000	0.000	0.000	0.000
582	A	804	HOH	0	-0.034	-0.016	6.476	-0.139	-0.139	0.000	0.000	0.000	0.000
583	A	805	HOH	0	-0.022	-0.014	6.133	0.038	0.038	0.000	0.000	0.000	0.000
584	A	807	HOH	0	-0.008	-0.017	19.832	0.005	0.005	0.000	0.000	0.000	0.000
585	A	808	HOH	0	-0.006	0.002	18.765	-0.013	-0.013	0.000	0.000	0.000	0.000
586	A	809	HOH	0	-0.020	-0.022	25.422	0.008	0.008	0.000	0.000	0.000	0.000
587	A	810	HOH	0	0.005	-0.004	23.160	0.002	0.002	0.000	0.000	0.000	0.000
588	A	811	HOH	0	-0.020	-0.021	12.381	0.035	0.035	0.000	0.000	0.000	0.000
589	A	812	HOH	0	-0.040	-0.039	26.968	-0.002	-0.002	0.000	0.000	0.000	0.000
590	A	813	HOH	0	0.000	-0.032	15.929	-0.009	-0.009	0.000	0.000	0.000	0.000
591	A	814	HOH	0	-0.023	-0.020	17.908	-0.015	-0.015	0.000	0.000	0.000	0.000
592	A	815	HOH	0	-0.026	-0.031	13.418	-0.035	-0.035	0.000	0.000	0.000	0.000
593	A	816	HOH	0	-0.006	-0.023	25.536	0.002	0.002	0.000	0.000	0.000	0.000
594	A	817	HOH	0	-0.031	-0.035	18.134	0.013	0.013	0.000	0.000	0.000	0.000
595	A	818	HOH	0	-0.036	-0.032	36.749	0.001	0.001	0.000	0.000	0.000	0.000
596	A	819	HOH	0	-0.047	-0.029	31.679	0.002	0.002	0.000	0.000	0.000	0.000
597	A	820	HOH	0	-0.034	-0.027	66.005	0.000	0.000	0.000	0.000	0.000	0.000
598	A	821	HOH	0	-0.016	-0.022	21.513	0.004	0.004	0.000	0.000	0.000	0.000
599	A	822	HOH	0	0.009	-0.001	22.386	0.000	0.000	0.000	0.000	0.000	0.000
600	A	823	HOH	0	-0.013	-0.010	27.224	-0.001	-0.001	0.000	0.000	0.000	0.000
601	A	825	HOH	0	-0.044	-0.035	10.717	0.111	0.111	0.000	0.000	0.000	0.000
602	A	827	HOH	0	-0.017	-0.018	20.977	-0.016	-0.016	0.000	0.000	0.000	0.000
603	A	828	HOH	0	-0.006	-0.008	37.655	0.000	0.000	0.000	0.000	0.000	0.000
604	A	830	HOH	0	-0.023	-0.016	11.799	-0.035	-0.035	0.000	0.000	0.000	0.000
605	A	831	HOH	0	-0.034	-0.032	20.052	-0.005	-0.005	0.000	0.000	0.000	0.000
606	A	832	HOH	0	0.008	0.005	17.161	-0.017	-0.017	0.000	0.000	0.000	0.000
607	A	833	HOH	0	-0.021	-0.028	11.868	-0.031	-0.031	0.000	0.000	0.000	0.000
608	A	836	HOH	0	0.015	0.005	26.908	0.001	0.001	0.000	0.000	0.000	0.000
609	A	837	HOH	0	-0.024	-0.027	21.818	0.009	0.009	0.000	0.000	0.000	0.000
610	A	838	HOH	0	-0.048	-0.042	24.051	0.001	0.001	0.000	0.000	0.000	0.000
611	A	839	HOH	0	0.012	-0.006	32.227	-0.003	-0.003	0.000	0.000	0.000	0.000
612	A	840	HOH	0	-0.007	-0.006	21.112	0.006	0.006	0.000	0.000	0.000	0.000
613	A	841	HOH	0	-0.007	-0.008	24.074	0.002	0.002	0.000	0.000	0.000	0.000
614	A	842	HOH	0	-0.021	-0.020	26.705	0.008	0.008	0.000	0.000	0.000	0.000
615	A	843	HOH	0	0.002	-0.004	21.772	0.006	0.006	0.000	0.000	0.000	0.000
616	A	844	HOH	0	-0.016	-0.021	37.473	0.000	0.000	0.000	0.000	0.000	0.000
617	A	845	HOH	0	-0.005	-0.010	22.787	-0.007	-0.007	0.000	0.000	0.000	0.000
618	A	846	HOH	0	-0.037	-0.033	23.507	0.008	0.008	0.000	0.000	0.000	0.000
619	A	847	HOH	0	-0.058	-0.044	25.859	0.002	0.002	0.000	0.000	0.000	0.000
620	A	848	HOH	0	0.008	-0.006	29.525	-0.003	-0.003	0.000	0.000	0.000	0.000
621	A	850	HOH	0	0.009	-0.011	14.714	-0.023	-0.023	0.000	0.000	0.000	0.000
622	A	851	HOH	0	-0.003	-0.012	38.619	0.000	0.000	0.000	0.000	0.000	0.000
623	A	852	HOH	0	-0.019	-0.026	25.432	0.003	0.003	0.000	0.000	0.000	0.000
624	A	853	HOH	0	-0.026	-0.028	11.879	0.026	0.026	0.000	0.000	0.000	0.000
625	A	854	HOH	0	-0.007	-0.021	21.863	-0.004	-0.004	0.000	0.000	0.000	0.000
626	A	855	HOH	0	-0.022	-0.025	14.726	0.000	0.000	0.000	0.000	0.000	0.000
627	A	856	HOH	0	-0.015	-0.012	43.290	0.000	0.000	0.000	0.000	0.000	0.000
628	A	857	HOH	0	0.013	-0.002	21.620	-0.006	-0.006	0.000	0.000	0.000	0.000
629	A	858	HOH	0	-0.040	-0.029	28.956	-0.003	-0.003	0.000	0.000	0.000	0.000
630	A	859	HOH	0	0.010	0.004	27.488	0.001	0.001	0.000	0.000	0.000	0.000
631	A	860	HOH	0	0.000	-0.007	7.303	0.056	0.056	0.000	0.000	0.000	0.000
632	A	862	HOH	0	-0.010	-0.022	28.463	-0.004	-0.004	0.000	0.000	0.000	0.000
633	A	863	HOH	0	0.004	-0.005	11.539	-0.034	-0.034	0.000	0.000	0.000	0.000
634	A	864	HOH	0	0.012	0.008	28.697	0.005	0.005	0.000	0.000	0.000	0.000
635	A	865	HOH	0	-0.034	-0.035	38.255	-0.002	-0.002	0.000	0.000	0.000	0.000
636	A	866	HOH	0	-0.024	-0.036	40.457	0.000	0.000	0.000	0.000	0.000	0.000
637	A	868	HOH	0	0.006	0.004	22.383	0.005	0.005	0.000	0.000	0.000	0.000
638	A	869	HOH	0	-0.007	-0.012	21.126	-0.011	-0.011	0.000	0.000	0.000	0.000
639	A	870	HOH	0	0.046	0.021	76.580	0.000	0.000	0.000	0.000	0.000	0.000
640	A	872	HOH	0	-0.008	-0.019	24.898	0.000	0.000	0.000	0.000	0.000	0.000
641	A	873	HOH	0	-0.050	-0.045	20.654	0.002	0.002	0.000	0.000	0.000	0.000
642	A	874	HOH	0	-0.034	-0.031	29.577	0.000	0.000	0.000	0.000	0.000	0.000
643	A	875	HOH	0	0.002	0.010	31.971	-0.005	-0.005	0.000	0.000	0.000	0.000
644	A	876	HOH	0	-0.016	-0.006	27.915	0.008	0.008	0.000	0.000	0.000	0.000
645	A	877	HOH	0	-0.007	-0.012	34.660	-0.003	-0.003	0.000	0.000	0.000	0.000
646	A	878	HOH	0	-0.027	-0.032	19.383	-0.008	-0.008	0.000	0.000	0.000	0.000
647	A	879	HOH	0	-0.025	-0.020	25.100	-0.001	-0.001	0.000	0.000	0.000	0.000
648	A	880	HOH	0	-0.025	-0.035	27.893	-0.003	-0.003	0.000	0.000	0.000	0.000
649	A	881	HOH	0	0.027	0.009	18.084	-0.006	-0.006	0.000	0.000	0.000	0.000
650	A	883	HOH	0	0.010	0.001	28.502	-0.004	-0.004	0.000	0.000	0.000	0.000
651	A	885	HOH	0	-0.034	-0.046	10.095	-0.099	-0.099	0.000	0.000	0.000	0.000
652	A	886	HOH	0	0.028	0.014	25.085	0.005	0.005	0.000	0.000	0.000	0.000
653	A	887	HOH	0	-0.024	-0.035	26.581	0.002	0.002	0.000	0.000	0.000	0.000
654	A	888	HOH	0	-0.010	-0.028	39.469	-0.001	-0.001	0.000	0.000	0.000	0.000
655	A	889	HOH	0	0.016	0.003	15.895	0.010	0.010	0.000	0.000	0.000	0.000
656	A	890	HOH	0	-0.036	-0.039	7.397	-0.184	-0.184	0.000	0.000	0.000	0.000
657	A	891	HOH	0	-0.007	-0.012	29.816	0.002	0.002	0.000	0.000	0.000	0.000
658	A	892	HOH	0	-0.006	-0.003	16.285	-0.033	-0.033	0.000	0.000	0.000	0.000
659	A	893	HOH	0	-0.043	-0.032	19.089	-0.001	-0.001	0.000	0.000	0.000	0.000
660	A	895	HOH	0	-0.036	-0.032	32.219	-0.002	-0.002	0.000	0.000	0.000	0.000
661	A	896	HOH	0	0.002	-0.002	24.972	0.005	0.005	0.000	0.000	0.000	0.000
662	A	897	HOH	0	-0.049	-0.039	17.004	-0.007	-0.007	0.000	0.000	0.000	0.000
663	A	898	HOH	0	-0.012	-0.019	20.520	0.003	0.003	0.000	0.000	0.000	0.000
664	A	899	HOH	0	-0.017	-0.024	16.631	-0.015	-0.015	0.000	0.000	0.000	0.000
665	A	900	HOH	0	0.004	-0.019	28.419	-0.005	-0.005	0.000	0.000	0.000	0.000
666	A	901	HOH	0	-0.033	-0.032	35.727	-0.001	-0.001	0.000	0.000	0.000	0.000
667	A	902	HOH	0	-0.030	-0.021	43.025	-0.001	-0.001	0.000	0.000	0.000	0.000
668	A	903	HOH	0	-0.014	-0.027	28.388	-0.001	-0.001	0.000	0.000	0.000	0.000
669	A	904	HOH	0	-0.032	-0.026	12.660	0.042	0.042	0.000	0.000	0.000	0.000
670	A	905	HOH	0	-0.029	-0.019	37.701	-0.001	-0.001	0.000	0.000	0.000	0.000
671	A	906	HOH	0	-0.021	-0.018	25.123	0.006	0.006	0.000	0.000	0.000	0.000
672	A	907	HOH	0	-0.021	-0.019	31.297	0.000	0.000	0.000	0.000	0.000	0.000
673	A	908	HOH	0	-0.003	-0.010	22.823	0.000	0.000	0.000	0.000	0.000	0.000
674	A	909	HOH	0	0.014	0.007	29.959	0.003	0.003	0.000	0.000	0.000	0.000
675	A	910	HOH	0	-0.014	-0.011	23.087	0.002	0.002	0.000	0.000	0.000	0.000
676	A	911	HOH	0	0.011	0.002	15.926	-0.019	-0.019	0.000	0.000	0.000	0.000
677	A	912	HOH	0	-0.007	-0.017	29.520	-0.001	-0.001	0.000	0.000	0.000	0.000
678	A	913	HOH	0	0.019	0.010	10.962	0.080	0.080	0.000	0.000	0.000	0.000
679	A	914	HOH	0	0.005	-0.007	26.172	-0.004	-0.004	0.000	0.000	0.000	0.000
680	A	915	HOH	0	0.016	-0.001	22.725	0.006	0.006	0.000	0.000	0.000	0.000
681	A	918	HOH	0	-0.015	-0.017	26.673	0.002	0.002	0.000	0.000	0.000	0.000
682	A	919	HOH	0	-0.031	-0.024	24.710	0.005	0.005	0.000	0.000	0.000	0.000
683	A	920	HOH	0	-0.009	-0.033	27.982	0.005	0.005	0.000	0.000	0.000	0.000
684	A	921	HOH	0	-0.019	-0.019	31.362	0.002	0.002	0.000	0.000	0.000	0.000
685	A	922	HOH	0	-0.025	-0.023	14.419	-0.011	-0.011	0.000	0.000	0.000	0.000
686	A	924	HOH	0	0.004	-0.007	35.332	0.002	0.002	0.000	0.000	0.000	0.000
687	A	925	HOH	0	0.032	0.017	14.376	0.021	0.021	0.000	0.000	0.000	0.000
688	A	926	HOH	0	-0.004	-0.007	38.301	-0.001	-0.001	0.000	0.000	0.000	0.000
689	A	927	HOH	0	-0.017	-0.009	8.193	-0.020	-0.020	0.000	0.000	0.000	0.000
690	A	929	HOH	0	-0.031	-0.037	56.167	0.001	0.001	0.000	0.000	0.000	0.000
691	A	930	HOH	0	0.021	0.012	68.463	0.000	0.000	0.000	0.000	0.000	0.000
692	A	931	HOH	0	-0.009	-0.025	38.831	0.000	0.000	0.000	0.000	0.000	0.000
693	A	933	HOH	0	-0.030	-0.031	28.382	0.006	0.006	0.000	0.000	0.000	0.000
694	A	934	HOH	0	0.011	-0.003	24.641	0.010	0.010	0.000	0.000	0.000	0.000
695	A	935	HOH	0	0.002	-0.004	32.520	-0.001	-0.001	0.000	0.000	0.000	0.000
696	A	936	HOH	0	-0.059	-0.048	10.938	-0.034	-0.034	0.000	0.000	0.000	0.000
697	A	937	HOH	0	-0.009	-0.014	19.765	-0.007	-0.007	0.000	0.000	0.000	0.000
698	A	938	HOH	0	0.005	-0.008	24.697	0.002	0.002	0.000	0.000	0.000	0.000
699	A	939	HOH	0	0.003	0.003	32.342	-0.001	-0.001	0.000	0.000	0.000	0.000
700	A	940	HOH	0	-0.007	-0.008	34.857	0.002	0.002	0.000	0.000	0.000	0.000
702	A	942	HOH	0	-0.046	-0.034	22.609	-0.001	-0.001	0.000	0.000	0.000	0.000
703	A	943	HOH	0	-0.011	-0.004	6.960	0.049	0.049	0.000	0.000	0.000	0.000
704	A	944	HOH	0	0.001	-0.010	30.678	0.002	0.002	0.000	0.000	0.000	0.000
705	A	945	HOH	0	0.032	0.018	58.493	0.000	0.000	0.000	0.000	0.000	0.000
706	A	948	HOH	0	-0.029	-0.026	29.159	0.004	0.004	0.000	0.000	0.000	0.000
707	A	949	HOH	0	0.024	0.006	29.287	-0.001	-0.001	0.000	0.000	0.000	0.000
708	A	950	HOH	0	0.003	-0.015	20.122	-0.012	-0.012	0.000	0.000	0.000	0.000
709	A	951	HOH	0	-0.004	-0.020	38.271	-0.001	-0.001	0.000	0.000	0.000	0.000
710	A	952	HOH	0	-0.028	-0.025	27.105	0.002	0.002	0.000	0.000	0.000	0.000
711	A	953	HOH	0	0.022	0.012	31.052	0.001	0.001	0.000	0.000	0.000	0.000
712	A	954	HOH	0	-0.003	-0.025	9.362	0.095	0.095	0.000	0.000	0.000	0.000
713	A	956	HOH	0	0.013	0.004	15.182	-0.018	-0.018	0.000	0.000	0.000	0.000
714	A	957	HOH	0	0.015	0.002	26.279	0.002	0.002	0.000	0.000	0.000	0.000
715	A	958	HOH	0	-0.043	-0.029	24.236	0.006	0.006	0.000	0.000	0.000	0.000
716	A	959	HOH	0	-0.026	-0.024	20.716	-0.003	-0.003	0.000	0.000	0.000	0.000
717	A	961	HOH	0	0.013	0.006	48.110	0.000	0.000	0.000	0.000	0.000	0.000
718	A	962	HOH	0	-0.012	-0.024	26.276	0.003	0.003	0.000	0.000	0.000	0.000
719	A	963	HOH	0	0.018	0.008	20.883	-0.008	-0.008	0.000	0.000	0.000	0.000
720	A	964	HOH	0	-0.008	-0.017	37.872	0.001	0.001	0.000	0.000	0.000	0.000
721	A	965	HOH	0	0.014	0.005	37.428	0.001	0.001	0.000	0.000	0.000	0.000
722	A	966	HOH	0	0.026	0.014	7.144	0.205	0.205	0.000	0.000	0.000	0.000
723	A	967	HOH	0	-0.046	-0.041	32.324	-0.003	-0.003	0.000	0.000	0.000	0.000
724	A	968	HOH	0	-0.012	-0.010	7.567	-0.221	-0.221	0.000	0.000	0.000	0.000
725	A	969	HOH	0	0.036	0.000	28.281	0.005	0.005	0.000	0.000	0.000	0.000
726	A	970	HOH	0	0.038	0.013	31.220	-0.002	-0.002	0.000	0.000	0.000	0.000
727	A	971	HOH	0	0.013	0.002	20.790	-0.006	-0.006	0.000	0.000	0.000	0.000
728	A	972	HOH	0	-0.024	-0.022	8.367	-0.068	-0.068	0.000	0.000	0.000	0.000
729	A	973	HOH	0	0.014	0.009	35.932	0.002	0.002	0.000	0.000	0.000	0.000
730	A	974	HOH	0	0.002	-0.004	35.955	0.002	0.002	0.000	0.000	0.000	0.000
731	A	975	HOH	0	0.019	0.016	25.650	-0.001	-0.001	0.000	0.000	0.000	0.000
732	A	976	HOH	0	0.006	-0.001	39.099	0.000	0.000	0.000	0.000	0.000	0.000
733	A	977	HOH	0	-0.025	-0.022	16.982	-0.015	-0.015	0.000	0.000	0.000	0.000
734	A	978	HOH	0	0.002	-0.006	65.141	0.000	0.000	0.000	0.000	0.000	0.000
735	A	980	HOH	0	-0.020	-0.011	26.250	-0.005	-0.005	0.000	0.000	0.000	0.000
736	A	981	HOH	0	-0.023	-0.026	27.695	-0.002	-0.002	0.000	0.000	0.000	0.000
737	A	982	HOH	0	-0.027	-0.035	33.714	0.000	0.000	0.000	0.000	0.000	0.000
738	A	983	HOH	0	-0.008	-0.008	31.757	0.002	0.002	0.000	0.000	0.000	0.000
739	A	985	HOH	0	0.011	-0.001	51.131	0.001	0.001	0.000	0.000	0.000	0.000
740	A	986	HOH	0	-0.026	-0.027	26.206	-0.003	-0.003	0.000	0.000	0.000	0.000
741	A	988	HOH	0	-0.046	-0.035	27.884	0.000	0.000	0.000	0.000	0.000	0.000
742	A	989	HOH	0	-0.022	-0.022	32.767	0.000	0.000	0.000	0.000	0.000	0.000
743	A	990	HOH	0	0.030	0.015	21.390	0.008	0.008	0.000	0.000	0.000	0.000
744	A	991	HOH	0	-0.016	-0.028	12.382	-0.059	-0.059	0.000	0.000	0.000	0.000
745	A	992	HOH	0	0.005	-0.005	31.728	0.003	0.003	0.000	0.000	0.000	0.000
746	A	993	HOH	0	-0.003	-0.005	9.560	0.123	0.123	0.000	0.000	0.000	0.000
747	A	994	HOH	0	0.010	0.004	14.766	-0.017	-0.017	0.000	0.000	0.000	0.000
748	A	995	HOH	0	0.001	0.000	5.437	0.009	0.009	0.000	0.000	0.000	0.000
749	A	996	HOH	0	0.040	0.029	30.836	-0.003	-0.003	0.000	0.000	0.000	0.000
750	A	997	HOH	0	-0.007	-0.017	18.170	0.005	0.005	0.000	0.000	0.000	0.000
751	A	998	HOH	0	-0.001	-0.001	26.066	-0.001	-0.001	0.000	0.000	0.000	0.000
752	A	999	HOH	0	-0.024	-0.025	36.760	-0.001	-0.001	0.000	0.000	0.000	0.000
753	A	1002	HOH	0	0.002	0.004	26.317	-0.001	-0.001	0.000	0.000	0.000	0.000
754	A	1003	HOH	0	0.000	-0.002	16.719	0.009	0.009	0.000	0.000	0.000	0.000
755	A	701	VVD	-1	-0.826	-0.849	10.997	1.218	1.218	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #701(A:941:HOH )