FMO DATABASE

FMODB ID: 591QZ

Calculation Name: 5RLY-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 5-(1,3-thiazol-2-yl)-1h-1,2,4-triazole

ligand 3-letter code: K34

PDB ID: 5RLY

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	777
LigandCharge	CYM=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13433043.178909
FMO2-HF: Nuclear repulsion	13189171.018765
FMO2-HF: Total energy	-243872.160144
FMO2-MP2: Total energy	-244564.81507

3D Structure

Snapshot

Ligand structure

K34

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.
-25.367	-32.999	20.269	-7.789	-4.848	0.017

Interactive mode: IFIE and PIEDA for fragment #701(A:927:HOH )

Summations of interaction energy for fragment #701(A:927: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.
-25.367	-32.999	20.269	-7.789	-4.848	-0.017

Interaction energy analysis for fragmet #701(A:927:HOH )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.011

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	0.000	-0.003	39.794	0.000	0.000	0.000	0.000	0.000	0.000
2	A	2	VAL	0	-0.020	-0.024	39.520	-0.002	-0.002	0.000	0.000	0.000	0.000
3	A	3	GLY	0	0.040	0.026	37.004	0.004	0.004	0.000	0.000	0.000	0.000
4	A	4	ALA	0	-0.004	-0.003	34.913	-0.001	-0.001	0.000	0.000	0.000	0.000
5	A	5	CYM	-1	-0.779	-0.749	36.992	0.070	0.070	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.018	-0.018	35.956	0.006	0.006	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.017	-0.031	37.107	-0.001	-0.001	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.133	-0.134	38.337	0.001	0.001	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.056	-0.039	33.290	0.008	0.008	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.015	0.002	36.736	0.002	0.002	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.045	0.013	36.853	0.001	0.001	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.033	-0.012	40.034	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.007	0.015	41.791	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.016	-0.013	44.415	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.934	0.985	40.981	-0.047	-0.047	0.000	0.000	0.000	0.000
16	A	16	CYM	-1	-0.838	-0.703	43.704	0.036	0.036	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.016	-0.025	44.888	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.027	-0.013	47.250	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	CYS	0	-0.052	-0.078	42.594	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.021	0.006	40.909	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.761	0.851	34.671	-0.044	-0.044	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.867	0.957	39.191	-0.031	-0.031	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.032	0.028	38.930	0.003	0.003	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.031	0.003	37.604	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.013	-0.001	39.958	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	CYS	0	0.056	0.007	42.197	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	CYS	0	-0.057	-0.030	43.889	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.973	0.994	45.747	-0.065	-0.065	0.000	0.000	0.000	0.000
29	A	29	CYS	0	0.055	0.018	42.205	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.040	-0.015	45.746	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.023	0.016	47.145	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.849	-0.935	47.923	0.043	0.043	0.000	0.000	0.000	0.000
33	A	33	HIS	1	0.775	0.826	46.384	-0.041	-0.041	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.012	-0.005	48.524	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.034	-0.012	51.424	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.028	-0.013	50.704	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.032	-0.012	48.547	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.016	0.012	51.971	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	HIS	0	0.012	-0.005	46.052	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.889	0.945	51.076	-0.027	-0.027	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.015	0.014	50.046	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.018	0.006	48.277	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.029	-0.017	45.537	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.029	0.012	46.463	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.035	-0.024	46.192	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.054	0.040	47.688	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.007	-0.008	50.524	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.055	-0.059	51.101	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.041	0.024	53.722	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	CYM	-1	-0.820	-0.817	56.747	0.025	0.025	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.032	-0.028	57.325	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.013	-0.004	60.916	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.022	-0.002	63.917	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.004	0.013	64.052	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.124	-0.059	63.558	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.858	-0.923	61.278	0.019	0.019	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.023	0.000	60.373	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.015	-0.024	55.509	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.800	-0.870	55.454	0.029	0.029	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.044	0.000	52.687	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.052	-0.067	55.644	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.097	-0.022	58.036	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.033	0.015	56.642	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.005	-0.016	59.463	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.013	0.015	56.134	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.004	-0.014	59.497	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.009	0.011	61.886	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.019	-0.026	56.784	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.001	0.012	56.932	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.018	-0.026	52.614	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.061	0.014	58.955	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.017	-0.013	61.837	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	LYS	1	1.006	0.981	63.401	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.030	-0.039	66.439	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	HIS	1	0.905	0.938	65.655	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.902	0.998	65.002	-0.026	-0.026	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.034	0.051	64.944	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	PRO	0	-0.009	-0.007	67.706	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.011	0.008	65.130	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.038	-0.047	63.448	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.003	0.007	59.081	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.014	0.008	60.147	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.030	-0.013	54.864	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.047	0.000	55.197	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.051	0.016	55.930	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.024	-0.016	55.618	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.053	0.040	53.299	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.024	-0.035	50.141	0.005	0.005	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.047	0.044	49.989	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.071	0.021	50.392	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.108	0.049	48.562	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.041	-0.011	45.879	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	TYR	0	0.024	0.000	42.845	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.857	0.942	45.403	-0.049	-0.049	0.000	0.000	0.000	0.000
95	A	95	NME	0	0.013	0.027	47.031	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	102	ACE	0	0.026	0.007	41.142	0.000	0.000	0.000	0.000	0.000	0.000
97	A	103	VAL	0	-0.004	-0.023	41.883	0.003	0.003	0.000	0.000	0.000	0.000
98	A	104	THR	0	0.049	0.022	44.310	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	105	ASP	-1	-0.808	-0.883	41.382	0.045	0.045	0.000	0.000	0.000	0.000
100	A	106	PHE	0	0.000	-0.006	40.317	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	107	ASN	0	0.053	0.021	42.446	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	108	ALA	0	0.033	0.045	44.633	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	109	ILE	0	0.010	0.014	38.531	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	110	ALA	0	-0.047	-0.020	42.175	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	111	THR	0	0.014	-0.002	43.779	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	112	CYS	0	-0.008	0.039	43.381	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	113	ASP	-1	-0.770	-0.810	45.129	0.014	0.014	0.000	0.000	0.000	0.000
108	A	114	TRP	0	-0.025	-0.020	38.981	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	115	THR	0	0.026	0.008	42.982	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	116	ASN	0	-0.018	-0.006	45.413	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	117	ALA	0	0.036	0.011	42.580	0.001	0.001	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.014	-0.005	41.978	0.002	0.002	0.000	0.000	0.000	0.000
113	A	119	ASP	-1	-0.765	-0.857	42.422	0.022	0.022	0.000	0.000	0.000	0.000
114	A	120	TYR	0	0.009	-0.027	37.109	0.004	0.004	0.000	0.000	0.000	0.000
115	A	121	ILE	0	-0.014	0.002	37.629	0.003	0.003	0.000	0.000	0.000	0.000
116	A	122	LEU	0	0.063	0.045	38.580	0.004	0.004	0.000	0.000	0.000	0.000
117	A	123	ALA	0	-0.022	-0.011	36.103	0.005	0.005	0.000	0.000	0.000	0.000
118	A	124	ASN	0	-0.061	-0.035	32.982	0.007	0.007	0.000	0.000	0.000	0.000
119	A	125	THR	0	0.021	0.013	34.423	0.003	0.003	0.000	0.000	0.000	0.000
120	A	126	CYS	0	-0.063	0.012	35.247	0.002	0.002	0.000	0.000	0.000	0.000
121	A	127	THR	0	0.024	0.005	34.728	0.006	0.006	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.676	-0.816	28.027	0.096	0.096	0.000	0.000	0.000	0.000
123	A	129	ARG	1	0.917	0.965	31.519	-0.104	-0.104	0.000	0.000	0.000	0.000
124	A	130	LEU	0	0.020	0.002	32.934	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	131	LYS	1	0.848	0.948	30.143	-0.083	-0.083	0.000	0.000	0.000	0.000
126	A	132	LEU	0	-0.009	0.002	27.895	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	133	PHE	0	0.041	0.021	31.863	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	134	ALA	0	0.018	0.007	35.421	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	135	ALA	0	0.014	0.010	31.617	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.766	-0.873	33.092	0.056	0.056	0.000	0.000	0.000	0.000
131	A	137	THR	0	-0.012	-0.020	34.419	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	138	LEU	0	-0.057	0.020	35.354	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	139	LYS	1	0.928	0.974	29.797	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	140	ALA	0	-0.017	-0.005	36.008	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	141	THR	0	0.017	0.007	38.370	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.770	-0.839	36.191	0.007	0.007	0.000	0.000	0.000	0.000
137	A	143	GLU	-1	-0.730	-0.842	35.943	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	144	THR	0	-0.018	-0.024	39.621	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	145	PHE	0	-0.007	0.009	42.933	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.765	0.862	37.204	0.005	0.005	0.000	0.000	0.000	0.000
141	A	147	LEU	0	-0.017	0.002	42.805	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	148	SER	0	-0.085	-0.040	45.792	0.000	0.000	0.000	0.000	0.000	0.000
143	A	149	TYR	0	0.002	-0.015	44.688	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	150	GLY	0	-0.037	-0.012	49.003	0.001	0.001	0.000	0.000	0.000	0.000
145	A	151	ILE	0	-0.006	-0.009	48.961	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	152	ALA	0	-0.022	-0.009	48.889	0.000	0.000	0.000	0.000	0.000	0.000
147	A	153	THR	0	0.036	0.017	50.138	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	154	VAL	0	-0.024	-0.013	50.203	0.000	0.000	0.000	0.000	0.000	0.000
149	A	155	ARG	1	0.835	0.910	53.099	0.021	0.021	0.000	0.000	0.000	0.000
150	A	156	GLU	-1	-0.838	-0.921	55.493	-0.023	-0.023	0.000	0.000	0.000	0.000
151	A	157	VAL	0	-0.021	-0.020	51.220	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	158	LEU	0	-0.037	-0.001	53.394	0.000	0.000	0.000	0.000	0.000	0.000
153	A	159	SER	0	0.001	-0.031	51.098	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.821	-0.875	46.827	-0.049	-0.049	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.832	0.891	45.712	0.050	0.050	0.000	0.000	0.000	0.000
156	A	162	GLU	-1	-0.848	-0.918	47.504	-0.038	-0.038	0.000	0.000	0.000	0.000
157	A	163	LEU	0	-0.060	-0.012	48.429	0.000	0.000	0.000	0.000	0.000	0.000
158	A	164	HIS	0	0.053	0.030	52.260	0.001	0.001	0.000	0.000	0.000	0.000
159	A	165	LEU	0	-0.012	-0.015	49.167	0.000	0.000	0.000	0.000	0.000	0.000
160	A	166	SER	0	0.002	0.007	53.824	0.001	0.001	0.000	0.000	0.000	0.000
161	A	167	TRP	0	-0.030	-0.025	48.005	0.000	0.000	0.000	0.000	0.000	0.000
162	A	168	GLU	-1	-0.804	-0.873	52.690	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	169	VAL	0	0.030	0.012	55.366	0.000	0.000	0.000	0.000	0.000	0.000
164	A	170	GLY	0	-0.001	-0.002	57.517	0.001	0.001	0.000	0.000	0.000	0.000
165	A	171	LYS	1	0.880	0.942	51.214	0.004	0.004	0.000	0.000	0.000	0.000
166	A	172	PRO	0	-0.001	0.001	50.668	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	173	ARG	1	0.940	0.961	51.090	0.010	0.010	0.000	0.000	0.000	0.000
168	A	174	PRO	0	0.000	0.018	45.666	0.000	0.000	0.000	0.000	0.000	0.000
169	A	175	PRO	0	-0.025	-0.018	44.659	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	176	LEU	0	-0.025	0.000	44.950	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	177	ASN	0	0.039	0.003	41.816	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.796	0.879	37.513	0.049	0.049	0.000	0.000	0.000	0.000
173	A	179	ASN	0	-0.035	-0.016	37.358	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	180	TYR	0	0.011	0.008	38.481	0.004	0.004	0.000	0.000	0.000	0.000
175	A	181	VAL	0	-0.027	-0.001	35.622	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	182	PHE	0	0.015	0.011	38.835	0.004	0.004	0.000	0.000	0.000	0.000
177	A	183	THR	0	-0.017	0.000	38.508	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	184	GLY	0	0.046	0.033	40.789	0.003	0.003	0.000	0.000	0.000	0.000
179	A	185	TYR	0	-0.082	-0.058	40.864	0.000	0.000	0.000	0.000	0.000	0.000
180	A	186	NME	0	0.029	0.076	44.911	0.001	0.001	0.000	0.000	0.000	0.000
181	A	193	ACE	0	0.089	-0.004	45.395	0.000	0.000	0.000	0.000	0.000	0.000
182	A	194	GLN	0	-0.088	-0.059	40.007	0.002	0.002	0.000	0.000	0.000	0.000
183	A	195	ILE	0	0.004	0.030	40.662	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	196	GLY	0	0.046	0.030	37.752	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	197	GLU	-1	-0.902	-0.959	34.316	-0.038	-0.038	0.000	0.000	0.000	0.000
186	A	198	TYR	0	0.017	0.022	38.316	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	199	THR	0	-0.061	-0.028	38.435	0.001	0.001	0.000	0.000	0.000	0.000
188	A	200	PHE	0	0.011	0.009	41.516	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	201	GLU	-1	-0.785	-0.873	42.436	-0.041	-0.041	0.000	0.000	0.000	0.000
190	A	202	LYS	1	0.894	0.940	46.486	0.023	0.023	0.000	0.000	0.000	0.000
191	A	203	NME	0	0.027	0.044	50.237	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	206	ACE	0	-0.003	-0.012	57.296	0.000	0.000	0.000	0.000	0.000	0.000
193	A	207	ASH	0	-0.047	-0.045	56.631	0.001	0.001	0.000	0.000	0.000	0.000
194	A	208	ALA	0	0.034	0.032	54.302	0.000	0.000	0.000	0.000	0.000	0.000
195	A	209	VAL	0	-0.027	0.005	48.497	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	210	VAL	0	0.043	0.015	45.369	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	211	TYR	0	-0.054	-0.046	44.995	0.000	0.000	0.000	0.000	0.000	0.000
198	A	212	ARG	1	0.861	0.912	39.233	0.046	0.046	0.000	0.000	0.000	0.000
199	A	213	GLY	0	0.037	0.008	40.478	0.001	0.001	0.000	0.000	0.000	0.000
200	A	214	THR	0	-0.055	-0.035	35.093	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	215	THR	0	-0.012	-0.002	36.767	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	216	THR	0	0.010	-0.001	38.598	0.002	0.002	0.000	0.000	0.000	0.000
203	A	217	TYR	0	-0.004	0.003	41.372	0.000	0.000	0.000	0.000	0.000	0.000
204	A	218	LYS	1	0.940	0.971	44.085	0.037	0.037	0.000	0.000	0.000	0.000
205	A	219	LEU	0	-0.031	-0.015	46.525	0.002	0.002	0.000	0.000	0.000	0.000
206	A	220	ASN	0	0.024	0.020	48.700	0.000	0.000	0.000	0.000	0.000	0.000
207	A	221	VAL	0	-0.018	-0.019	50.864	0.001	0.001	0.000	0.000	0.000	0.000
208	A	222	GLY	0	0.005	0.010	53.870	0.001	0.001	0.000	0.000	0.000	0.000
209	A	223	ASP	-1	-0.828	-0.914	48.227	-0.024	-0.024	0.000	0.000	0.000	0.000
210	A	224	TYR	0	-0.052	-0.041	46.891	0.000	0.000	0.000	0.000	0.000	0.000
211	A	225	PHE	0	-0.018	-0.012	43.967	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	226	VAL	0	0.026	-0.004	43.438	0.002	0.002	0.000	0.000	0.000	0.000
213	A	227	LEU	0	-0.018	-0.002	41.457	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	228	THR	0	0.042	-0.007	36.539	0.004	0.004	0.000	0.000	0.000	0.000
215	A	229	SER	0	-0.055	-0.015	37.622	0.000	0.000	0.000	0.000	0.000	0.000
216	A	230	HIS	0	-0.041	-0.028	31.080	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	231	THR	0	0.016	0.002	34.143	0.001	0.001	0.000	0.000	0.000	0.000
218	A	232	VAL	0	-0.018	0.014	33.167	0.001	0.001	0.000	0.000	0.000	0.000
219	A	233	MET	0	0.025	0.006	29.343	0.004	0.004	0.000	0.000	0.000	0.000
220	A	234	PRO	0	0.050	0.022	31.223	0.000	0.000	0.000	0.000	0.000	0.000
221	A	235	LEU	0	-0.053	0.006	27.534	0.005	0.005	0.000	0.000	0.000	0.000
222	A	236	SER	0	-0.007	0.000	25.531	0.001	0.001	0.000	0.000	0.000	0.000
223	A	237	ALA	0	-0.006	0.016	22.486	0.008	0.008	0.000	0.000	0.000	0.000
224	A	238	PRO	0	0.012	0.032	23.248	-0.019	-0.019	0.000	0.000	0.000	0.000
225	A	239	THR	0	-0.030	-0.031	24.157	0.000	0.000	0.000	0.000	0.000	0.000
226	A	240	LEU	0	0.002	0.008	22.418	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	241	VAL	0	0.026	0.027	18.835	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	242	PRO	0	-0.009	-0.016	22.208	-0.015	-0.015	0.000	0.000	0.000	0.000
229	A	243	GLN	0	0.027	0.006	20.865	0.050	0.050	0.000	0.000	0.000	0.000
230	A	244	GLU	-1	-0.821	-0.857	18.300	0.406	0.406	0.000	0.000	0.000	0.000
231	A	245	HIS	0	0.032	0.016	20.322	0.003	0.003	0.000	0.000	0.000	0.000
232	A	246	TYR	0	-0.079	-0.070	15.646	0.037	0.037	0.000	0.000	0.000	0.000
233	A	247	VAL	0	0.044	0.018	19.858	-0.023	-0.023	0.000	0.000	0.000	0.000
234	A	248	ARG	1	0.968	0.989	12.767	-0.530	-0.530	0.000	0.000	0.000	0.000
235	A	249	ILE	0	0.010	0.010	11.807	0.033	0.033	0.000	0.000	0.000	0.000
236	A	250	THR	0	-0.019	-0.006	12.794	0.068	0.068	0.000	0.000	0.000	0.000
237	A	251	GLY	0	-0.028	-0.008	9.105	-0.011	-0.011	0.000	0.000	0.000	0.000
238	A	252	LEU	0	0.012	0.022	7.018	0.610	0.610	0.000	0.000	0.000	0.000
239	A	253	TYR	0	0.004	-0.016	5.976	-0.183	-0.183	0.000	0.000	0.000	0.000
240	A	254	PRO	0	0.002	0.012	8.688	-0.242	-0.242	0.000	0.000	0.000	0.000
241	A	255	THR	0	-0.009	0.006	11.394	0.013	0.013	0.000	0.000	0.000	0.000
242	A	256	LEU	0	0.008	-0.002	13.029	0.040	0.040	0.000	0.000	0.000	0.000
243	A	257	ASN	0	-0.027	0.000	16.148	0.024	0.024	0.000	0.000	0.000	0.000
244	A	258	ILE	0	-0.006	-0.009	14.513	-0.068	-0.068	0.000	0.000	0.000	0.000
245	A	259	SER	0	0.029	0.006	16.876	0.046	0.046	0.000	0.000	0.000	0.000
246	A	260	ASP	-1	-0.812	-0.901	19.142	-0.161	-0.161	0.000	0.000	0.000	0.000
247	A	261	GLU	-1	-0.819	-0.869	20.924	-0.229	-0.229	0.000	0.000	0.000	0.000
248	A	262	PHE	0	-0.087	-0.049	17.774	0.009	0.009	0.000	0.000	0.000	0.000
249	A	263	SER	0	0.101	0.047	19.185	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	264	SER	0	-0.021	-0.009	21.568	0.015	0.015	0.000	0.000	0.000	0.000
251	A	265	ASN	0	-0.043	-0.027	19.116	0.042	0.042	0.000	0.000	0.000	0.000
252	A	266	VAL	0	0.064	0.047	17.814	0.005	0.005	0.000	0.000	0.000	0.000
253	A	267	ALA	0	0.030	0.024	18.262	0.019	0.019	0.000	0.000	0.000	0.000
254	A	268	ASN	0	-0.015	-0.033	19.908	0.035	0.035	0.000	0.000	0.000	0.000
255	A	269	TYR	0	0.024	0.005	14.454	0.016	0.016	0.000	0.000	0.000	0.000
256	A	270	GLN	0	0.004	0.026	14.865	0.017	0.017	0.000	0.000	0.000	0.000
257	A	271	LYS	1	0.897	0.951	16.825	-0.015	-0.015	0.000	0.000	0.000	0.000
258	A	272	VAL	0	-0.027	-0.004	13.158	0.031	0.031	0.000	0.000	0.000	0.000
259	A	273	GLY	0	0.046	0.025	13.202	0.056	0.056	0.000	0.000	0.000	0.000
260	A	274	MET	0	-0.064	-0.037	13.981	0.079	0.079	0.000	0.000	0.000	0.000
261	A	275	GLN	0	0.020	-0.006	16.702	-0.034	-0.034	0.000	0.000	0.000	0.000
262	A	276	LYS	1	0.819	0.938	15.136	-0.436	-0.436	0.000	0.000	0.000	0.000
263	A	277	TYR	0	0.000	-0.019	16.233	0.012	0.012	0.000	0.000	0.000	0.000
264	A	278	SER	0	0.008	0.010	17.399	-0.021	-0.021	0.000	0.000	0.000	0.000
265	A	279	THR	0	-0.017	-0.024	19.983	-0.015	-0.015	0.000	0.000	0.000	0.000
266	A	280	LEU	0	0.014	0.001	20.174	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	281	GLN	0	0.000	-0.004	23.077	0.000	0.000	0.000	0.000	0.000	0.000
268	A	282	GLY	0	0.019	-0.014	25.737	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	283	PRO	0	0.011	0.030	26.620	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	284	PRO	0	-0.015	0.005	28.911	-0.012	-0.012	0.000	0.000	0.000	0.000
271	A	285	GLY	0	0.029	0.024	28.735	0.001	0.001	0.000	0.000	0.000	0.000
272	A	286	THR	0	0.000	-0.004	27.460	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	287	GLY	0	0.036	0.031	24.293	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	288	LYS	1	0.850	0.940	22.175	0.078	0.078	0.000	0.000	0.000	0.000
275	A	289	SER	0	0.087	0.040	19.795	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	290	HIS	0	-0.060	-0.011	18.683	-0.034	-0.034	0.000	0.000	0.000	0.000
277	A	291	PHE	0	0.029	0.017	17.037	-0.039	-0.039	0.000	0.000	0.000	0.000
278	A	292	ALA	0	0.022	-0.003	15.876	-0.021	-0.021	0.000	0.000	0.000	0.000
279	A	293	ILE	0	-0.020	0.001	14.114	-0.047	-0.047	0.000	0.000	0.000	0.000
280	A	294	GLY	0	0.069	0.019	13.535	-0.091	-0.091	0.000	0.000	0.000	0.000
281	A	295	LEU	0	-0.039	-0.006	11.382	0.002	0.002	0.000	0.000	0.000	0.000
282	A	296	ALA	0	-0.016	-0.010	9.173	-0.019	-0.019	0.000	0.000	0.000	0.000
283	A	297	LEU	0	-0.002	0.002	9.176	-0.238	-0.238	0.000	0.000	0.000	0.000
284	A	298	TYR	0	-0.005	0.000	11.784	0.045	0.045	0.000	0.000	0.000	0.000
285	A	299	TYR	0	-0.003	-0.034	7.434	0.173	0.173	0.000	0.000	0.000	0.000
286	A	300	PRO	0	0.047	0.037	6.976	-0.378	-0.378	0.000	0.000	0.000	0.000
287	A	301	SER	0	0.004	0.012	3.413	-0.795	-0.204	0.006	-0.344	-0.252	-0.001
288	A	302	ALA	0	-0.019	0.004	1.750	-14.728	-19.047	10.953	-4.206	-2.428	-0.046
289	A	303	ARG	1	0.859	0.948	3.609	-0.786	-0.573	0.003	-0.064	-0.152	0.000
290	A	304	ILE	0	-0.032	-0.017	4.842	0.766	0.781	-0.001	-0.001	-0.013	0.000
291	A	305	VAL	0	0.010	0.016	8.542	-0.087	-0.087	0.000	0.000	0.000	0.000
292	A	306	TYR	0	-0.021	-0.036	11.360	0.052	0.052	0.000	0.000	0.000	0.000
293	A	307	THR	0	-0.017	-0.025	14.696	0.011	0.011	0.000	0.000	0.000	0.000
294	A	308	ALA	0	0.045	0.012	17.932	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	309	CYS	0	-0.049	0.002	21.627	0.007	0.007	0.000	0.000	0.000	0.000
296	A	310	SER	0	-0.028	-0.027	24.950	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	311	HIS	0	0.081	0.028	24.356	-0.022	-0.022	0.000	0.000	0.000	0.000
298	A	312	ALA	0	0.061	0.043	24.445	-0.015	-0.015	0.000	0.000	0.000	0.000
299	A	313	ALA	0	0.005	0.014	23.568	-0.013	-0.013	0.000	0.000	0.000	0.000
300	A	314	VAL	0	0.034	0.019	18.847	-0.017	-0.017	0.000	0.000	0.000	0.000
301	A	315	ASP	-1	-0.732	-0.861	19.990	-0.210	-0.210	0.000	0.000	0.000	0.000
302	A	316	ALA	0	-0.015	0.004	22.322	-0.018	-0.018	0.000	0.000	0.000	0.000
303	A	317	LEU	0	-0.052	-0.025	17.323	-0.016	-0.016	0.000	0.000	0.000	0.000
304	A	318	CYS	0	-0.037	-0.007	17.894	-0.051	-0.051	0.000	0.000	0.000	0.000
305	A	319	GLU	-1	-0.838	-0.941	18.959	-0.268	-0.268	0.000	0.000	0.000	0.000
306	A	320	LYS	1	0.783	0.912	18.648	0.222	0.222	0.000	0.000	0.000	0.000
307	A	321	ALA	0	0.024	-0.010	14.891	-0.023	-0.023	0.000	0.000	0.000	0.000
308	A	322	LEU	0	-0.005	0.012	16.258	-0.060	-0.060	0.000	0.000	0.000	0.000
309	A	323	LYS	1	0.882	0.967	18.693	0.270	0.270	0.000	0.000	0.000	0.000
310	A	324	TYR	0	-0.104	-0.088	16.276	0.022	0.022	0.000	0.000	0.000	0.000
311	A	325	LEU	0	0.015	0.020	10.978	-0.041	-0.041	0.000	0.000	0.000	0.000
312	A	326	PRO	0	-0.010	-0.007	11.252	0.063	0.063	0.000	0.000	0.000	0.000
313	A	327	ILE	0	0.086	0.045	13.104	-0.084	-0.084	0.000	0.000	0.000	0.000
314	A	328	ASP	-1	-0.832	-0.894	12.116	-1.024	-1.024	0.000	0.000	0.000	0.000
315	A	329	LYS	1	0.847	0.927	7.814	1.492	1.492	0.000	0.000	0.000	0.000
316	A	330	CYS	0	-0.054	0.001	10.344	-0.095	-0.095	0.000	0.000	0.000	0.000
317	A	331	SER	0	-0.026	-0.021	13.087	0.091	0.091	0.000	0.000	0.000	0.000
318	A	332	ARG	1	0.846	0.905	14.929	0.196	0.196	0.000	0.000	0.000	0.000
319	A	333	ILE	0	-0.020	-0.018	15.226	0.022	0.022	0.000	0.000	0.000	0.000
320	A	334	ILE	0	0.033	0.015	18.952	0.019	0.019	0.000	0.000	0.000	0.000
321	A	335	PRO	0	-0.043	-0.016	22.737	0.009	0.009	0.000	0.000	0.000	0.000
322	A	336	ALA	0	0.055	0.012	24.920	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	337	ARG	1	0.927	0.975	27.164	0.031	0.031	0.000	0.000	0.000	0.000
324	A	338	ALA	0	0.023	-0.001	28.886	0.003	0.003	0.000	0.000	0.000	0.000
325	A	339	ARG	1	0.904	0.965	27.478	0.055	0.055	0.000	0.000	0.000	0.000
326	A	340	VAL	0	-0.024	-0.022	29.738	0.002	0.002	0.000	0.000	0.000	0.000
327	A	341	GLU	-1	-0.925	-0.955	29.198	-0.107	-0.107	0.000	0.000	0.000	0.000
328	A	342	CYS	0	-0.073	-0.046	25.007	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	343	PHE	0	-0.004	0.004	19.665	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	344	ASP	-1	-0.862	-0.926	23.212	-0.180	-0.180	0.000	0.000	0.000	0.000
331	A	345	LYS	1	0.855	0.938	21.145	0.222	0.222	0.000	0.000	0.000	0.000
332	A	346	PHE	0	-0.026	-0.011	16.651	-0.043	-0.043	0.000	0.000	0.000	0.000
333	A	347	LYS	1	0.917	0.954	14.250	0.538	0.538	0.000	0.000	0.000	0.000
334	A	348	VAL	0	0.040	0.020	17.444	-0.020	-0.020	0.000	0.000	0.000	0.000
335	A	349	ASN	0	-0.039	-0.018	18.198	0.003	0.003	0.000	0.000	0.000	0.000
336	A	350	SER	0	-0.033	-0.023	13.597	0.057	0.057	0.000	0.000	0.000	0.000
337	A	351	THR	0	0.036	-0.013	13.083	-0.073	-0.073	0.000	0.000	0.000	0.000
338	A	352	LEU	0	-0.001	-0.013	9.650	0.052	0.052	0.000	0.000	0.000	0.000
339	A	353	GLU	-1	-0.757	-0.788	8.221	-0.988	-0.988	0.000	0.000	0.000	0.000
340	A	354	GLN	0	-0.042	-0.037	4.296	0.052	0.105	-0.001	-0.008	-0.044	0.000
341	A	355	TYR	0	-0.014	-0.035	6.811	0.213	0.213	0.000	0.000	0.000	0.000
342	A	356	VAL	0	-0.011	0.006	9.764	0.124	0.124	0.000	0.000	0.000	0.000
343	A	357	PHE	0	0.039	0.014	12.482	0.060	0.060	0.000	0.000	0.000	0.000
344	A	358	CYS	0	-0.010	-0.003	15.789	0.017	0.017	0.000	0.000	0.000	0.000
345	A	359	THR	0	-0.025	0.001	18.295	0.024	0.024	0.000	0.000	0.000	0.000
346	A	360	VAL	0	0.056	0.018	20.931	0.009	0.009	0.000	0.000	0.000	0.000
347	A	361	ASN	0	-0.040	-0.036	21.944	0.023	0.023	0.000	0.000	0.000	0.000
348	A	362	ALA	0	-0.045	-0.011	21.919	0.007	0.007	0.000	0.000	0.000	0.000
349	A	363	LEU	0	0.003	0.010	16.462	-0.010	-0.010	0.000	0.000	0.000	0.000
350	A	364	PRO	0	0.021	0.009	15.205	0.019	0.019	0.000	0.000	0.000	0.000
351	A	365	GLU	-1	-0.940	-0.963	16.916	0.201	0.201	0.000	0.000	0.000	0.000
352	A	366	THR	0	-0.001	-0.009	11.707	0.023	0.023	0.000	0.000	0.000	0.000
353	A	367	THR	0	0.007	0.002	9.821	0.112	0.112	0.000	0.000	0.000	0.000
354	A	368	ALA	0	-0.004	0.005	7.684	-0.079	-0.079	0.000	0.000	0.000	0.000
355	A	369	ASP	-1	-0.704	-0.817	3.542	6.142	6.475	0.037	-0.162	-0.208	0.000
356	A	370	ILE	0	-0.012	-0.029	7.104	-0.189	-0.189	0.000	0.000	0.000	0.000
357	A	371	VAL	0	0.013	0.025	9.816	-0.094	-0.094	0.000	0.000	0.000	0.000
358	A	372	VAL	0	-0.004	0.003	12.695	0.013	0.013	0.000	0.000	0.000	0.000
359	A	373	PHE	0	0.016	-0.007	15.080	-0.011	-0.011	0.000	0.000	0.000	0.000
360	A	374	ASP	-1	-0.706	-0.794	18.625	-0.116	-0.116	0.000	0.000	0.000	0.000
361	A	375	GLU	-1	-0.726	-0.805	20.993	-0.061	-0.061	0.000	0.000	0.000	0.000
362	A	376	ILE	0	0.034	0.018	22.372	0.007	0.007	0.000	0.000	0.000	0.000
363	A	377	SER	0	-0.009	0.001	25.108	0.007	0.007	0.000	0.000	0.000	0.000
364	A	378	MET	0	-0.067	-0.003	27.513	0.006	0.006	0.000	0.000	0.000	0.000
365	A	379	ALA	0	0.012	0.028	25.201	0.001	0.001	0.000	0.000	0.000	0.000
366	A	380	THR	0	-0.002	0.003	27.289	0.005	0.005	0.000	0.000	0.000	0.000
367	A	381	ASN	0	0.048	-0.018	27.599	0.006	0.006	0.000	0.000	0.000	0.000
368	A	382	TYR	0	-0.013	-0.021	27.730	0.008	0.008	0.000	0.000	0.000	0.000
369	A	383	ASP	-1	-0.772	-0.826	24.924	0.013	0.013	0.000	0.000	0.000	0.000
370	A	384	LEU	0	-0.035	0.001	23.286	0.007	0.007	0.000	0.000	0.000	0.000
371	A	385	SER	0	0.029	0.022	22.742	0.017	0.017	0.000	0.000	0.000	0.000
372	A	386	VAL	0	-0.007	-0.006	22.485	0.018	0.018	0.000	0.000	0.000	0.000
373	A	387	VAL	0	0.010	0.003	17.884	0.012	0.012	0.000	0.000	0.000	0.000
374	A	388	ASN	0	-0.053	-0.025	18.527	0.048	0.048	0.000	0.000	0.000	0.000
375	A	389	ALA	0	-0.031	-0.003	19.473	0.036	0.036	0.000	0.000	0.000	0.000
376	A	390	ARG	1	0.835	0.923	18.635	-0.031	-0.031	0.000	0.000	0.000	0.000
377	A	391	LEU	0	0.004	0.016	13.502	0.015	0.015	0.000	0.000	0.000	0.000
378	A	392	ARG	1	0.878	0.954	13.628	-0.327	-0.327	0.000	0.000	0.000	0.000
379	A	393	ALA	0	0.011	-0.004	11.133	0.140	0.140	0.000	0.000	0.000	0.000
380	A	394	LYS	1	0.764	0.880	5.584	-3.845	-3.845	0.000	0.000	0.000	0.000
381	A	395	HIS	1	0.778	0.878	10.355	-0.615	-0.615	0.000	0.000	0.000	0.000
382	A	396	TYR	0	0.004	0.000	12.763	0.013	0.013	0.000	0.000	0.000	0.000
383	A	397	VAL	0	0.006	0.000	14.309	-0.013	-0.013	0.000	0.000	0.000	0.000
384	A	398	TYR	0	0.005	0.003	16.959	-0.014	-0.014	0.000	0.000	0.000	0.000
385	A	399	ILE	0	0.021	0.004	17.604	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	400	GLY	0	0.027	0.005	21.669	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	401	ASP	-1	-0.682	-0.818	25.258	-0.032	-0.032	0.000	0.000	0.000	0.000
388	A	402	PRO	0	0.035	0.021	28.825	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	403	ALA	0	0.026	0.025	31.420	0.003	0.003	0.000	0.000	0.000	0.000
390	A	404	GLN	0	-0.062	-0.038	29.909	-0.009	-0.009	0.000	0.000	0.000	0.000
391	A	405	LEU	0	0.008	0.011	33.076	0.006	0.006	0.000	0.000	0.000	0.000
392	A	406	PRO	0	0.024	0.028	31.992	-0.003	-0.003	0.000	0.000	0.000	0.000
393	A	407	ALA	0	0.029	0.006	31.222	-0.005	-0.005	0.000	0.000	0.000	0.000
394	A	408	PRO	0	-0.022	-0.005	32.988	0.004	0.004	0.000	0.000	0.000	0.000
395	A	409	ARG	1	0.817	0.911	32.508	-0.005	-0.005	0.000	0.000	0.000	0.000
396	A	410	THR	0	-0.020	-0.011	38.179	0.000	0.000	0.000	0.000	0.000	0.000
397	A	411	LEU	0	0.014	0.012	40.716	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	412	LEU	0	-0.076	-0.002	40.552	0.001	0.001	0.000	0.000	0.000	0.000
399	A	413	THR	0	-0.007	-0.009	43.234	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	414	LYS	1	0.866	0.964	46.600	-0.010	-0.010	0.000	0.000	0.000	0.000
401	A	415	GLY	0	0.083	0.045	46.287	0.002	0.002	0.000	0.000	0.000	0.000
402	A	416	THR	0	-0.003	-0.009	41.944	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	417	LEU	0	0.002	0.007	36.022	0.002	0.002	0.000	0.000	0.000	0.000
404	A	418	GLU	-1	-0.740	-0.846	38.936	-0.003	-0.003	0.000	0.000	0.000	0.000
405	A	419	PRO	0	0.045	0.013	34.277	0.003	0.003	0.000	0.000	0.000	0.000
406	A	420	GLU	-1	-0.860	-0.882	33.607	0.026	0.026	0.000	0.000	0.000	0.000
407	A	421	TYR	0	0.008	-0.010	34.334	0.007	0.007	0.000	0.000	0.000	0.000
408	A	422	PHE	0	-0.031	0.015	31.699	0.000	0.000	0.000	0.000	0.000	0.000
409	A	423	ASN	0	0.052	0.013	27.909	0.006	0.006	0.000	0.000	0.000	0.000
410	A	424	SER	0	0.047	0.002	27.371	-0.003	-0.003	0.000	0.000	0.000	0.000
411	A	425	VAL	0	0.006	0.016	23.612	0.003	0.003	0.000	0.000	0.000	0.000
412	A	426	CYS	0	-0.070	-0.034	26.683	-0.006	-0.006	0.000	0.000	0.000	0.000
413	A	427	ARG	1	0.894	0.947	29.664	-0.040	-0.040	0.000	0.000	0.000	0.000
414	A	428	LEU	0	-0.029	0.010	26.142	0.000	0.000	0.000	0.000	0.000	0.000
415	A	429	MET	0	-0.013	-0.012	24.782	-0.005	-0.005	0.000	0.000	0.000	0.000
416	A	430	LYS	1	0.843	0.921	29.666	-0.007	-0.007	0.000	0.000	0.000	0.000
417	A	431	THR	0	-0.036	-0.018	32.803	0.002	0.002	0.000	0.000	0.000	0.000
418	A	432	ILE	0	-0.026	-0.011	28.152	0.000	0.000	0.000	0.000	0.000	0.000
419	A	433	GLY	0	0.028	0.044	30.902	0.000	0.000	0.000	0.000	0.000	0.000
420	A	434	PRO	0	-0.039	-0.019	26.250	0.007	0.007	0.000	0.000	0.000	0.000
421	A	435	ASP	-1	-0.806	-0.868	22.813	0.079	0.079	0.000	0.000	0.000	0.000
422	A	436	MET	0	-0.044	-0.004	18.989	-0.007	-0.007	0.000	0.000	0.000	0.000
423	A	437	PHE	0	0.048	0.016	24.352	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	438	LEU	0	-0.049	-0.003	22.779	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	439	GLY	0	0.084	0.026	26.879	0.001	0.001	0.000	0.000	0.000	0.000
426	A	440	THR	0	-0.032	-0.003	29.429	0.002	0.002	0.000	0.000	0.000	0.000
427	A	441	CYS	0	-0.022	-0.006	30.063	-0.009	-0.009	0.000	0.000	0.000	0.000
428	A	442	ARG	1	0.926	0.931	28.034	0.097	0.097	0.000	0.000	0.000	0.000
429	A	443	ARG	1	0.831	0.925	29.167	0.094	0.094	0.000	0.000	0.000	0.000
430	A	444	CYS	0	-0.050	-0.017	33.332	0.000	0.000	0.000	0.000	0.000	0.000
431	A	445	PRO	0	0.077	0.062	36.725	0.000	0.000	0.000	0.000	0.000	0.000
432	A	446	ALA	0	0.047	0.012	40.104	0.002	0.002	0.000	0.000	0.000	0.000
433	A	447	GLU	-1	-0.758	-0.871	41.138	-0.042	-0.042	0.000	0.000	0.000	0.000
434	A	448	ILE	0	0.004	0.011	38.294	0.003	0.003	0.000	0.000	0.000	0.000
435	A	449	VAL	0	-0.039	-0.026	36.455	0.002	0.002	0.000	0.000	0.000	0.000
436	A	450	ASP	-1	-0.784	-0.864	38.698	-0.032	-0.032	0.000	0.000	0.000	0.000
437	A	451	THR	0	-0.046	-0.007	41.635	0.004	0.004	0.000	0.000	0.000	0.000
438	A	452	VAL	0	0.019	-0.003	36.625	0.003	0.003	0.000	0.000	0.000	0.000
439	A	453	SER	0	-0.050	-0.020	37.840	0.004	0.004	0.000	0.000	0.000	0.000
440	A	454	ALA	0	0.035	0.025	38.844	0.003	0.003	0.000	0.000	0.000	0.000
441	A	455	LEU	0	-0.067	-0.006	40.798	0.003	0.003	0.000	0.000	0.000	0.000
442	A	456	VAL	0	-0.043	-0.028	36.455	0.003	0.003	0.000	0.000	0.000	0.000
443	A	457	TYR	0	-0.057	-0.053	32.612	0.000	0.000	0.000	0.000	0.000	0.000
444	A	458	ASP	-1	-0.808	-0.888	36.463	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	459	ASN	0	-0.010	-0.014	39.213	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	460	LYS	1	0.848	0.925	34.742	0.005	0.005	0.000	0.000	0.000	0.000
447	A	461	LEU	0	-0.051	-0.003	32.388	-0.004	-0.004	0.000	0.000	0.000	0.000
448	A	462	LYS	1	0.861	0.927	34.265	0.030	0.030	0.000	0.000	0.000	0.000
449	A	463	ALA	0	-0.005	0.003	34.848	-0.005	-0.005	0.000	0.000	0.000	0.000
450	A	464	HIS	0	0.060	0.050	33.205	0.002	0.002	0.000	0.000	0.000	0.000
451	A	465	LYS	1	0.831	0.915	35.300	0.078	0.078	0.000	0.000	0.000	0.000
452	A	466	ASP	-1	-0.774	-0.878	37.904	-0.043	-0.043	0.000	0.000	0.000	0.000
453	A	467	LYS	1	0.842	0.896	41.478	0.033	0.033	0.000	0.000	0.000	0.000
454	A	468	SER	0	-0.059	-0.036	42.495	0.000	0.000	0.000	0.000	0.000	0.000
455	A	469	ALA	0	-0.006	0.007	44.353	0.000	0.000	0.000	0.000	0.000	0.000
456	A	470	GLN	0	-0.019	0.015	45.159	-0.002	-0.002	0.000	0.000	0.000	0.000
457	A	471	CYS	0	-0.047	0.007	44.058	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	472	PHE	0	0.050	0.019	46.561	0.002	0.002	0.000	0.000	0.000	0.000
459	A	473	LYS	1	0.795	0.909	48.681	0.023	0.023	0.000	0.000	0.000	0.000
460	A	474	MET	0	0.008	0.006	50.803	0.001	0.001	0.000	0.000	0.000	0.000
461	A	475	PHE	0	0.007	0.014	53.370	0.000	0.000	0.000	0.000	0.000	0.000
462	A	476	TYR	0	0.045	0.027	54.922	0.001	0.001	0.000	0.000	0.000	0.000
463	A	477	LYS	1	0.853	0.920	55.460	0.014	0.014	0.000	0.000	0.000	0.000
464	A	478	GLY	0	0.018	0.027	56.686	0.000	0.000	0.000	0.000	0.000	0.000
465	A	479	VAL	0	-0.008	-0.008	57.817	0.001	0.001	0.000	0.000	0.000	0.000
466	A	480	ILE	0	-0.003	0.020	54.167	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	481	THR	0	-0.031	-0.010	55.896	0.001	0.001	0.000	0.000	0.000	0.000
468	A	482	HIS	0	0.024	0.006	53.798	-0.002	-0.002	0.000	0.000	0.000	0.000
469	A	483	ASP	-1	-0.795	-0.872	51.348	-0.023	-0.023	0.000	0.000	0.000	0.000
470	A	484	VAL	0	0.024	0.018	51.346	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	485	SER	0	0.024	0.001	49.000	0.001	0.001	0.000	0.000	0.000	0.000
472	A	486	SER	0	-0.057	-0.015	46.955	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	487	ALA	0	0.030	0.017	49.357	0.001	0.001	0.000	0.000	0.000	0.000
474	A	488	ILE	0	-0.027	-0.026	50.305	-0.002	-0.002	0.000	0.000	0.000	0.000
475	A	489	ASN	0	-0.005	-0.031	52.788	0.001	0.001	0.000	0.000	0.000	0.000
476	A	490	ARG	1	0.927	0.945	54.205	0.024	0.024	0.000	0.000	0.000	0.000
477	A	491	PRO	0	-0.005	-0.003	56.339	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	492	GLN	0	0.042	0.017	51.908	-0.002	-0.002	0.000	0.000	0.000	0.000
479	A	493	ILE	0	-0.024	-0.004	51.265	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	494	GLY	0	-0.025	-0.020	53.471	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	495	VAL	0	0.060	0.037	54.396	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	496	VAL	0	-0.015	-0.005	49.849	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	497	ARG	1	0.865	0.931	53.037	0.029	0.029	0.000	0.000	0.000	0.000
484	A	498	GLU	-1	-0.807	-0.877	55.039	-0.030	-0.030	0.000	0.000	0.000	0.000
485	A	499	PHE	0	0.032	0.016	49.883	0.000	0.000	0.000	0.000	0.000	0.000
486	A	500	LEU	0	0.017	-0.003	49.217	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	501	THR	0	-0.085	-0.036	53.213	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	502	ARG	1	0.883	0.931	56.513	0.030	0.030	0.000	0.000	0.000	0.000
489	A	503	ASN	0	-0.038	0.010	51.492	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	504	PRO	0	0.075	0.034	51.311	-0.002	-0.002	0.000	0.000	0.000	0.000
491	A	505	ALA	0	0.018	0.016	47.742	-0.002	-0.002	0.000	0.000	0.000	0.000
492	A	506	TRP	0	-0.012	-0.017	45.845	-0.004	-0.004	0.000	0.000	0.000	0.000
493	A	507	ARG	1	0.937	0.970	47.125	0.050	0.050	0.000	0.000	0.000	0.000
494	A	508	LYS	1	0.868	0.942	39.593	0.078	0.078	0.000	0.000	0.000	0.000
495	A	509	ALA	0	-0.028	-0.004	42.230	-0.004	-0.004	0.000	0.000	0.000	0.000
496	A	510	VAL	0	-0.015	-0.001	38.440	0.000	0.000	0.000	0.000	0.000	0.000
497	A	511	PHE	0	0.001	-0.001	41.762	0.002	0.002	0.000	0.000	0.000	0.000
498	A	512	ILE	0	-0.024	-0.033	38.583	-0.002	-0.002	0.000	0.000	0.000	0.000
499	A	513	SER	0	0.017	-0.005	42.645	0.003	0.003	0.000	0.000	0.000	0.000
500	A	514	PRO	0	0.008	0.004	42.722	-0.002	-0.002	0.000	0.000	0.000	0.000
501	A	515	TYR	0	0.019	0.029	43.621	0.002	0.002	0.000	0.000	0.000	0.000
502	A	516	ASN	0	0.061	0.024	41.259	0.001	0.001	0.000	0.000	0.000	0.000
503	A	517	SER	0	0.004	-0.009	44.975	-0.002	-0.002	0.000	0.000	0.000	0.000
504	A	518	GLN	0	0.057	0.034	47.851	0.001	0.001	0.000	0.000	0.000	0.000
505	A	519	ASN	0	-0.024	-0.014	42.478	0.001	0.001	0.000	0.000	0.000	0.000
506	A	520	ALA	0	0.008	0.013	46.568	-0.002	-0.002	0.000	0.000	0.000	0.000
507	A	521	VAL	0	-0.016	-0.010	48.318	0.000	0.000	0.000	0.000	0.000	0.000
508	A	522	ALA	0	0.016	0.005	48.188	0.000	0.000	0.000	0.000	0.000	0.000
509	A	523	SER	0	-0.006	0.014	46.516	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	524	LYS	1	0.938	0.972	48.368	0.038	0.038	0.000	0.000	0.000	0.000
511	A	525	ILE	0	-0.055	-0.033	51.779	0.000	0.000	0.000	0.000	0.000	0.000
512	A	526	LEU	0	-0.030	-0.006	49.243	0.000	0.000	0.000	0.000	0.000	0.000
513	A	527	GLY	0	-0.019	0.009	49.207	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	528	LEU	0	-0.029	-0.004	45.329	-0.002	-0.002	0.000	0.000	0.000	0.000
515	A	529	PRO	0	0.016	0.015	40.673	0.001	0.001	0.000	0.000	0.000	0.000
516	A	530	THR	0	0.023	0.008	42.159	0.002	0.002	0.000	0.000	0.000	0.000
517	A	531	GLN	0	0.023	0.051	36.246	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	532	THR	0	0.012	0.026	38.592	0.004	0.004	0.000	0.000	0.000	0.000
519	A	533	VAL	0	0.022	0.002	38.019	-0.004	-0.004	0.000	0.000	0.000	0.000
520	A	534	ASP	-1	-0.717	-0.800	35.818	-0.035	-0.035	0.000	0.000	0.000	0.000
521	A	535	SER	0	-0.005	0.001	34.218	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	536	SER	0	-0.032	-0.017	33.791	-0.007	-0.007	0.000	0.000	0.000	0.000
523	A	537	GLN	0	0.005	0.003	29.851	-0.002	-0.002	0.000	0.000	0.000	0.000
524	A	538	GLY	0	0.044	0.039	28.533	-0.004	-0.004	0.000	0.000	0.000	0.000
525	A	539	SER	0	-0.072	-0.026	28.577	-0.016	-0.016	0.000	0.000	0.000	0.000
526	A	540	GLU	-1	-0.798	-0.863	30.692	-0.107	-0.107	0.000	0.000	0.000	0.000
527	A	541	TYR	0	0.052	0.006	33.272	-0.003	-0.003	0.000	0.000	0.000	0.000
528	A	542	ASP	-1	-0.831	-0.892	36.597	-0.087	-0.087	0.000	0.000	0.000	0.000
529	A	543	TYR	0	-0.015	-0.023	38.815	0.002	0.002	0.000	0.000	0.000	0.000
530	A	544	VAL	0	-0.009	-0.002	39.158	-0.002	-0.002	0.000	0.000	0.000	0.000
531	A	545	ILE	0	0.024	0.007	42.243	0.003	0.003	0.000	0.000	0.000	0.000
532	A	546	PHE	0	0.039	0.005	43.211	0.000	0.000	0.000	0.000	0.000	0.000
533	A	547	THR	0	0.008	0.027	45.470	0.002	0.002	0.000	0.000	0.000	0.000
534	A	548	GLN	0	0.102	0.026	47.140	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	549	THR	0	-0.069	-0.027	48.306	0.000	0.000	0.000	0.000	0.000	0.000
536	A	550	THR	0	0.056	0.036	50.016	0.001	0.001	0.000	0.000	0.000	0.000
537	A	551	GLU	-1	-0.776	-0.830	50.440	-0.016	-0.016	0.000	0.000	0.000	0.000
538	A	552	THR	0	0.009	0.004	48.952	0.001	0.001	0.000	0.000	0.000	0.000
539	A	553	ALA	0	0.084	0.026	47.133	-0.001	-0.001	0.000	0.000	0.000	0.000
540	A	554	HIS	0	-0.024	0.002	41.897	0.002	0.002	0.000	0.000	0.000	0.000
541	A	555	SER	0	-0.013	-0.028	43.831	-0.001	-0.001	0.000	0.000	0.000	0.000
542	A	556	CYS	0	-0.013	0.014	45.558	-0.003	-0.003	0.000	0.000	0.000	0.000
543	A	557	ASN	0	0.059	0.059	39.960	-0.002	-0.002	0.000	0.000	0.000	0.000
544	A	558	VAL	0	0.045	0.015	39.979	-0.003	-0.003	0.000	0.000	0.000	0.000
545	A	559	ASN	0	0.009	0.013	35.050	-0.002	-0.002	0.000	0.000	0.000	0.000
546	A	560	ARG	1	0.782	0.868	37.144	0.019	0.019	0.000	0.000	0.000	0.000
547	A	561	PHE	0	0.031	-0.003	39.155	-0.004	-0.004	0.000	0.000	0.000	0.000
548	A	562	ASN	0	0.011	-0.019	34.427	-0.005	-0.005	0.000	0.000	0.000	0.000
549	A	563	VAL	0	-0.026	0.013	33.756	-0.005	-0.005	0.000	0.000	0.000	0.000
550	A	564	ALA	0	-0.019	-0.002	36.193	-0.005	-0.005	0.000	0.000	0.000	0.000
551	A	565	ILE	0	0.027	-0.001	39.362	-0.004	-0.004	0.000	0.000	0.000	0.000
552	A	566	THR	0	-0.033	-0.033	34.709	-0.005	-0.005	0.000	0.000	0.000	0.000
553	A	567	ARG	1	0.804	0.892	31.331	0.060	0.060	0.000	0.000	0.000	0.000
554	A	568	ALA	0	0.027	0.019	35.746	-0.007	-0.007	0.000	0.000	0.000	0.000
555	A	569	LYS	1	0.851	0.927	32.806	0.105	0.105	0.000	0.000	0.000	0.000
556	A	570	VAL	0	-0.034	-0.022	37.171	0.001	0.001	0.000	0.000	0.000	0.000
557	A	571	GLY	0	0.065	0.034	40.740	0.004	0.004	0.000	0.000	0.000	0.000
558	A	572	ILE	0	-0.024	-0.014	41.542	-0.003	-0.003	0.000	0.000	0.000	0.000
559	A	573	LEU	0	0.014	0.036	44.303	0.002	0.002	0.000	0.000	0.000	0.000
560	A	574	CYS	0	-0.047	-0.016	45.335	-0.002	-0.002	0.000	0.000	0.000	0.000
561	A	575	ILE	0	-0.006	0.005	47.955	0.002	0.002	0.000	0.000	0.000	0.000
562	A	576	MET	0	-0.051	-0.018	47.545	-0.001	-0.001	0.000	0.000	0.000	0.000
563	A	577	SER	0	0.056	0.013	51.163	0.000	0.000	0.000	0.000	0.000	0.000
564	A	578	ASP	-1	-0.762	-0.862	49.902	-0.013	-0.013	0.000	0.000	0.000	0.000
565	A	579	ARG	1	0.830	0.924	52.054	0.015	0.015	0.000	0.000	0.000	0.000
566	A	580	ASP	-1	-0.725	-0.820	49.485	-0.013	-0.013	0.000	0.000	0.000	0.000
567	A	581	LEU	0	-0.013	-0.019	45.267	-0.001	-0.001	0.000	0.000	0.000	0.000
568	A	582	TYR	0	-0.039	-0.023	48.402	-0.002	-0.002	0.000	0.000	0.000	0.000
569	A	583	ASP	-1	-0.775	-0.862	50.880	-0.018	-0.018	0.000	0.000	0.000	0.000
570	A	584	LYS	1	0.807	0.909	46.020	0.013	0.013	0.000	0.000	0.000	0.000
571	A	585	LEU	0	-0.020	0.012	45.123	-0.001	-0.001	0.000	0.000	0.000	0.000
572	A	586	GLN	0	0.011	0.023	45.472	0.001	0.001	0.000	0.000	0.000	0.000
573	A	587	PHE	0	-0.015	-0.040	43.383	-0.003	-0.003	0.000	0.000	0.000	0.000
574	A	588	THR	0	0.043	0.025	48.680	0.003	0.003	0.000	0.000	0.000	0.000
575	A	589	SER	0	-0.015	-0.008	51.814	-0.001	-0.001	0.000	0.000	0.000	0.000
576	A	590	LEU	0	-0.031	-0.017	52.852	0.000	0.000	0.000	0.000	0.000	0.000
577	A	591	GLU	-1	-0.923	-0.958	56.078	-0.021	-0.021	0.000	0.000	0.000	0.000
578	A	592	ILE	-1	-0.963	-0.982	58.452	-0.025	-0.025	0.000	0.000	0.000	0.000
579	A	802	HOH	0	-0.010	-0.017	22.036	0.002	0.002	0.000	0.000	0.000	0.000
580	A	803	HOH	0	-0.025	-0.036	15.330	0.033	0.033	0.000	0.000	0.000	0.000
581	A	804	HOH	0	-0.011	-0.026	43.790	0.001	0.001	0.000	0.000	0.000	0.000
582	A	805	HOH	0	-0.030	-0.032	5.923	0.078	0.078	0.000	0.000	0.000	0.000
583	A	806	HOH	0	-0.003	-0.009	43.032	0.000	0.000	0.000	0.000	0.000	0.000
584	A	807	HOH	0	-0.023	-0.024	35.268	0.001	0.001	0.000	0.000	0.000	0.000
585	A	808	HOH	0	-0.020	-0.030	22.116	-0.004	-0.004	0.000	0.000	0.000	0.000
586	A	809	HOH	0	-0.029	-0.048	40.011	-0.001	-0.001	0.000	0.000	0.000	0.000
587	A	810	HOH	0	-0.013	-0.009	31.086	-0.003	-0.003	0.000	0.000	0.000	0.000
588	A	811	HOH	0	0.010	0.016	44.637	0.000	0.000	0.000	0.000	0.000	0.000
589	A	812	HOH	0	-0.004	-0.024	30.678	0.000	0.000	0.000	0.000	0.000	0.000
590	A	813	HOH	0	-0.039	-0.045	27.312	0.003	0.003	0.000	0.000	0.000	0.000
591	A	814	HOH	0	-0.027	-0.037	38.491	-0.001	-0.001	0.000	0.000	0.000	0.000
592	A	815	HOH	0	-0.025	-0.026	33.068	0.003	0.003	0.000	0.000	0.000	0.000
593	A	816	HOH	0	0.024	0.014	44.420	0.001	0.001	0.000	0.000	0.000	0.000
594	A	817	HOH	0	-0.022	-0.032	49.761	-0.001	-0.001	0.000	0.000	0.000	0.000
595	A	818	HOH	0	-0.004	-0.006	61.469	0.000	0.000	0.000	0.000	0.000	0.000
596	A	819	HOH	0	0.020	0.013	40.925	-0.001	-0.001	0.000	0.000	0.000	0.000
597	A	820	HOH	0	-0.034	-0.035	42.756	-0.001	-0.001	0.000	0.000	0.000	0.000
598	A	821	HOH	0	-0.024	-0.034	53.564	0.001	0.001	0.000	0.000	0.000	0.000
599	A	822	HOH	0	0.005	0.000	37.392	0.000	0.000	0.000	0.000	0.000	0.000
600	A	823	HOH	0	-0.039	-0.042	26.183	0.002	0.002	0.000	0.000	0.000	0.000
601	A	824	HOH	0	0.044	0.023	27.645	-0.001	-0.001	0.000	0.000	0.000	0.000
602	A	825	HOH	0	-0.028	-0.025	45.542	0.001	0.001	0.000	0.000	0.000	0.000
603	A	826	HOH	0	-0.048	-0.053	48.699	0.000	0.000	0.000	0.000	0.000	0.000
604	A	827	HOH	0	-0.027	-0.036	32.032	0.001	0.001	0.000	0.000	0.000	0.000
605	A	828	HOH	0	0.002	-0.004	23.024	0.000	0.000	0.000	0.000	0.000	0.000
606	A	830	HOH	0	0.027	-0.003	26.527	0.001	0.001	0.000	0.000	0.000	0.000
607	A	831	HOH	0	-0.006	0.005	34.991	-0.001	-0.001	0.000	0.000	0.000	0.000
608	A	832	HOH	0	-0.016	-0.023	21.228	-0.012	-0.012	0.000	0.000	0.000	0.000
609	A	833	HOH	0	0.029	0.021	25.329	0.004	0.004	0.000	0.000	0.000	0.000
610	A	834	HOH	0	-0.034	-0.032	50.091	0.000	0.000	0.000	0.000	0.000	0.000
611	A	835	HOH	0	0.031	0.022	34.592	0.001	0.001	0.000	0.000	0.000	0.000
612	A	836	HOH	0	-0.008	-0.014	55.324	0.000	0.000	0.000	0.000	0.000	0.000
613	A	837	HOH	0	-0.040	-0.037	23.313	0.007	0.007	0.000	0.000	0.000	0.000
614	A	838	HOH	0	0.013	-0.010	19.712	0.001	0.001	0.000	0.000	0.000	0.000
615	A	839	HOH	0	0.002	0.001	42.464	0.001	0.001	0.000	0.000	0.000	0.000
616	A	840	HOH	0	-0.039	-0.041	44.751	0.000	0.000	0.000	0.000	0.000	0.000
617	A	841	HOH	0	-0.030	-0.022	25.185	0.003	0.003	0.000	0.000	0.000	0.000
618	A	842	HOH	0	-0.005	-0.017	39.212	0.002	0.002	0.000	0.000	0.000	0.000
619	A	843	HOH	0	-0.036	-0.029	34.080	0.000	0.000	0.000	0.000	0.000	0.000
620	A	844	HOH	0	-0.019	-0.026	43.287	-0.001	-0.001	0.000	0.000	0.000	0.000
621	A	845	HOH	0	-0.038	-0.028	28.162	0.001	0.001	0.000	0.000	0.000	0.000
622	A	846	HOH	0	0.014	-0.004	25.008	0.002	0.002	0.000	0.000	0.000	0.000
623	A	847	HOH	0	-0.021	-0.023	41.099	0.001	0.001	0.000	0.000	0.000	0.000
624	A	848	HOH	0	-0.024	-0.026	32.264	0.003	0.003	0.000	0.000	0.000	0.000
625	A	849	HOH	0	-0.003	-0.015	57.257	0.000	0.000	0.000	0.000	0.000	0.000
626	A	850	HOH	0	0.031	0.000	24.792	-0.001	-0.001	0.000	0.000	0.000	0.000
627	A	851	HOH	0	-0.024	-0.021	21.587	-0.001	-0.001	0.000	0.000	0.000	0.000
628	A	852	HOH	0	-0.009	-0.015	48.405	0.000	0.000	0.000	0.000	0.000	0.000
629	A	853	HOH	0	0.008	-0.006	21.527	0.005	0.005	0.000	0.000	0.000	0.000
630	A	854	HOH	0	-0.022	-0.025	61.327	0.000	0.000	0.000	0.000	0.000	0.000
631	A	855	HOH	0	0.002	-0.005	27.100	0.005	0.005	0.000	0.000	0.000	0.000
632	A	856	HOH	0	-0.015	-0.011	30.445	-0.001	-0.001	0.000	0.000	0.000	0.000
633	A	857	HOH	0	-0.040	-0.036	47.683	0.000	0.000	0.000	0.000	0.000	0.000
634	A	858	HOH	0	-0.014	-0.027	54.421	-0.001	-0.001	0.000	0.000	0.000	0.000
635	A	859	HOH	0	-0.015	-0.021	38.321	-0.001	-0.001	0.000	0.000	0.000	0.000
636	A	860	HOH	0	0.001	-0.016	27.931	-0.002	-0.002	0.000	0.000	0.000	0.000
637	A	861	HOH	0	-0.021	-0.020	40.448	0.000	0.000	0.000	0.000	0.000	0.000
638	A	862	HOH	0	-0.042	-0.038	23.817	0.007	0.007	0.000	0.000	0.000	0.000
639	A	863	HOH	0	0.012	0.005	44.439	0.000	0.000	0.000	0.000	0.000	0.000
640	A	864	HOH	0	-0.002	-0.011	40.533	0.001	0.001	0.000	0.000	0.000	0.000
641	A	865	HOH	0	-0.029	-0.031	24.597	0.003	0.003	0.000	0.000	0.000	0.000
642	A	866	HOH	0	-0.062	-0.039	3.338	-2.621	-2.136	0.025	-0.304	-0.207	0.001
643	A	867	HOH	0	0.010	-0.003	34.872	0.002	0.002	0.000	0.000	0.000	0.000
644	A	868	HOH	0	-0.026	-0.031	41.893	-0.001	-0.001	0.000	0.000	0.000	0.000
645	A	870	HOH	0	0.017	0.010	22.407	-0.009	-0.009	0.000	0.000	0.000	0.000
646	A	871	HOH	0	0.001	-0.006	52.939	0.001	0.001	0.000	0.000	0.000	0.000
647	A	872	HOH	0	-0.013	-0.034	37.087	-0.001	-0.001	0.000	0.000	0.000	0.000
648	A	873	HOH	0	0.020	0.005	56.578	0.000	0.000	0.000	0.000	0.000	0.000
649	A	874	HOH	0	-0.011	-0.031	55.388	0.000	0.000	0.000	0.000	0.000	0.000
650	A	875	HOH	0	-0.032	-0.031	49.764	0.000	0.000	0.000	0.000	0.000	0.000
651	A	876	HOH	0	0.013	0.004	44.028	-0.001	-0.001	0.000	0.000	0.000	0.000
652	A	877	HOH	0	0.010	0.002	50.903	-0.001	-0.001	0.000	0.000	0.000	0.000
653	A	878	HOH	0	-0.016	-0.014	15.690	-0.018	-0.018	0.000	0.000	0.000	0.000
654	A	879	HOH	0	0.001	-0.003	33.587	0.000	0.000	0.000	0.000	0.000	0.000
655	A	880	HOH	0	-0.012	-0.026	54.300	-0.001	-0.001	0.000	0.000	0.000	0.000
656	A	881	HOH	0	-0.036	-0.039	1.808	-8.360	-13.363	9.247	-2.700	-1.544	0.029
657	A	882	HOH	0	-0.007	-0.008	43.791	-0.001	-0.001	0.000	0.000	0.000	0.000
658	A	883	HOH	0	-0.062	-0.056	47.604	0.000	0.000	0.000	0.000	0.000	0.000
659	A	884	HOH	0	-0.019	-0.017	18.365	0.003	0.003	0.000	0.000	0.000	0.000
660	A	885	HOH	0	0.002	-0.015	23.118	-0.003	-0.003	0.000	0.000	0.000	0.000
661	A	886	HOH	0	-0.029	-0.019	33.253	-0.002	-0.002	0.000	0.000	0.000	0.000
662	A	887	HOH	0	0.001	0.000	39.513	0.000	0.000	0.000	0.000	0.000	0.000
663	A	888	HOH	0	0.041	0.020	67.681	0.000	0.000	0.000	0.000	0.000	0.000
664	A	889	HOH	0	0.013	0.001	25.879	0.000	0.000	0.000	0.000	0.000	0.000
665	A	890	HOH	0	-0.006	-0.032	8.693	-0.140	-0.140	0.000	0.000	0.000	0.000
666	A	891	HOH	0	-0.015	-0.019	45.328	-0.001	-0.001	0.000	0.000	0.000	0.000
667	A	892	HOH	0	0.000	-0.014	49.763	-0.001	-0.001	0.000	0.000	0.000	0.000
668	A	893	HOH	0	0.000	-0.013	34.423	0.001	0.001	0.000	0.000	0.000	0.000
669	A	894	HOH	0	-0.003	-0.006	42.190	0.001	0.001	0.000	0.000	0.000	0.000
670	A	895	HOH	0	-0.003	-0.014	44.612	0.000	0.000	0.000	0.000	0.000	0.000
671	A	896	HOH	0	0.059	0.039	47.044	0.000	0.000	0.000	0.000	0.000	0.000
672	A	897	HOH	0	-0.045	-0.028	54.989	0.000	0.000	0.000	0.000	0.000	0.000
673	A	898	HOH	0	0.006	0.002	50.930	0.000	0.000	0.000	0.000	0.000	0.000
674	A	899	HOH	0	-0.005	-0.010	26.528	0.000	0.000	0.000	0.000	0.000	0.000
675	A	900	HOH	0	-0.065	-0.049	41.197	-0.001	-0.001	0.000	0.000	0.000	0.000
676	A	901	HOH	0	-0.036	-0.044	30.929	0.003	0.003	0.000	0.000	0.000	0.000
677	A	902	HOH	0	-0.034	-0.022	27.190	-0.004	-0.004	0.000	0.000	0.000	0.000
678	A	903	HOH	0	-0.001	-0.001	27.714	-0.002	-0.002	0.000	0.000	0.000	0.000
679	A	905	HOH	0	-0.016	-0.009	31.386	0.000	0.000	0.000	0.000	0.000	0.000
680	A	906	HOH	0	0.003	-0.006	25.474	0.005	0.005	0.000	0.000	0.000	0.000
681	A	907	HOH	0	0.007	-0.003	61.067	-0.001	-0.001	0.000	0.000	0.000	0.000
682	A	908	HOH	0	-0.015	-0.011	27.907	-0.005	-0.005	0.000	0.000	0.000	0.000
683	A	909	HOH	0	-0.018	-0.016	32.131	-0.001	-0.001	0.000	0.000	0.000	0.000
684	A	910	HOH	0	-0.016	-0.015	26.197	-0.004	-0.004	0.000	0.000	0.000	0.000
685	A	911	HOH	0	-0.012	-0.010	22.926	-0.004	-0.004	0.000	0.000	0.000	0.000
686	A	912	HOH	0	-0.010	-0.019	40.529	0.001	0.001	0.000	0.000	0.000	0.000
687	A	913	HOH	0	-0.032	-0.018	22.957	-0.003	-0.003	0.000	0.000	0.000	0.000
688	A	914	HOH	0	-0.033	-0.026	50.255	0.000	0.000	0.000	0.000	0.000	0.000
689	A	915	HOH	0	-0.041	-0.031	29.667	-0.003	-0.003	0.000	0.000	0.000	0.000
690	A	916	HOH	0	-0.039	-0.028	43.977	-0.001	-0.001	0.000	0.000	0.000	0.000
691	A	917	HOH	0	-0.023	-0.023	47.989	-0.001	-0.001	0.000	0.000	0.000	0.000
692	A	918	HOH	0	0.010	-0.023	47.871	0.000	0.000	0.000	0.000	0.000	0.000
693	A	919	HOH	0	0.006	0.001	39.763	0.001	0.001	0.000	0.000	0.000	0.000
694	A	920	HOH	0	0.003	0.004	16.241	0.013	0.013	0.000	0.000	0.000	0.000
695	A	921	HOH	0	-0.026	-0.012	33.285	-0.001	-0.001	0.000	0.000	0.000	0.000
696	A	922	HOH	0	-0.001	-0.009	22.534	0.000	0.000	0.000	0.000	0.000	0.000
697	A	923	HOH	0	-0.017	-0.009	39.100	-0.002	-0.002	0.000	0.000	0.000	0.000
698	A	924	HOH	0	0.003	-0.012	54.358	0.000	0.000	0.000	0.000	0.000	0.000
699	A	925	HOH	0	-0.009	-0.004	13.424	0.006	0.006	0.000	0.000	0.000	0.000
700	A	926	HOH	0	0.006	-0.006	43.980	0.001	0.001	0.000	0.000	0.000	0.000
702	A	928	HOH	0	-0.031	-0.044	39.407	0.002	0.002	0.000	0.000	0.000	0.000
703	A	929	HOH	0	-0.028	-0.021	59.520	0.000	0.000	0.000	0.000	0.000	0.000
704	A	930	HOH	0	-0.047	-0.039	40.293	-0.001	-0.001	0.000	0.000	0.000	0.000
705	A	931	HOH	0	-0.005	-0.013	29.833	0.002	0.002	0.000	0.000	0.000	0.000
706	A	932	HOH	0	0.004	-0.015	34.467	0.000	0.000	0.000	0.000	0.000	0.000
707	A	933	HOH	0	0.009	-0.008	47.983	0.000	0.000	0.000	0.000	0.000	0.000
708	A	934	HOH	0	0.019	-0.001	58.931	0.000	0.000	0.000	0.000	0.000	0.000
709	A	935	HOH	0	-0.008	-0.014	39.166	0.000	0.000	0.000	0.000	0.000	0.000
710	A	936	HOH	0	0.005	0.003	38.827	0.001	0.001	0.000	0.000	0.000	0.000
711	A	937	HOH	0	0.020	0.007	48.561	0.001	0.001	0.000	0.000	0.000	0.000
712	A	938	HOH	0	-0.017	-0.014	46.257	0.000	0.000	0.000	0.000	0.000	0.000
713	A	939	HOH	0	-0.016	-0.013	41.200	0.000	0.000	0.000	0.000	0.000	0.000
714	A	940	HOH	0	-0.042	-0.028	37.443	0.001	0.001	0.000	0.000	0.000	0.000
715	A	941	HOH	0	0.016	0.007	56.893	-0.001	-0.001	0.000	0.000	0.000	0.000
716	A	942	HOH	0	0.017	0.014	23.135	-0.007	-0.007	0.000	0.000	0.000	0.000
717	A	943	HOH	0	-0.015	-0.025	26.377	-0.001	-0.001	0.000	0.000	0.000	0.000
718	A	944	HOH	0	0.008	-0.001	21.774	0.005	0.005	0.000	0.000	0.000	0.000
719	A	945	HOH	0	0.001	-0.008	38.641	0.002	0.002	0.000	0.000	0.000	0.000
720	A	946	HOH	0	0.029	0.022	58.383	0.000	0.000	0.000	0.000	0.000	0.000
721	A	947	HOH	0	0.023	0.009	38.239	0.002	0.002	0.000	0.000	0.000	0.000
722	A	948	HOH	0	-0.051	-0.041	27.239	-0.003	-0.003	0.000	0.000	0.000	0.000
723	A	949	HOH	0	-0.010	-0.020	57.564	0.000	0.000	0.000	0.000	0.000	0.000
724	A	950	HOH	0	-0.037	-0.034	46.866	0.000	0.000	0.000	0.000	0.000	0.000
725	A	951	HOH	0	0.002	-0.001	33.181	0.001	0.001	0.000	0.000	0.000	0.000
726	A	953	HOH	0	-0.011	-0.020	23.193	-0.003	-0.003	0.000	0.000	0.000	0.000
727	A	954	HOH	0	0.016	-0.006	42.310	-0.001	-0.001	0.000	0.000	0.000	0.000
728	A	955	HOH	0	0.033	0.018	57.625	0.000	0.000	0.000	0.000	0.000	0.000
729	A	956	HOH	0	-0.026	-0.035	37.931	-0.001	-0.001	0.000	0.000	0.000	0.000
730	A	957	HOH	0	0.030	0.012	43.898	0.000	0.000	0.000	0.000	0.000	0.000
731	A	958	HOH	0	-0.061	-0.043	46.739	0.000	0.000	0.000	0.000	0.000	0.000
732	A	959	HOH	0	0.003	0.000	48.769	0.000	0.000	0.000	0.000	0.000	0.000
733	A	960	HOH	0	-0.016	-0.018	53.245	0.000	0.000	0.000	0.000	0.000	0.000
734	A	961	HOH	0	-0.019	-0.011	15.689	0.020	0.020	0.000	0.000	0.000	0.000
735	A	962	HOH	0	-0.011	-0.012	69.930	0.000	0.000	0.000	0.000	0.000	0.000
736	A	963	HOH	0	-0.013	-0.016	27.812	0.003	0.003	0.000	0.000	0.000	0.000
737	A	964	HOH	0	-0.003	-0.029	32.289	0.000	0.000	0.000	0.000	0.000	0.000
738	A	965	HOH	0	-0.021	-0.018	38.969	-0.001	-0.001	0.000	0.000	0.000	0.000
739	A	966	HOH	0	-0.008	-0.025	25.812	-0.001	-0.001	0.000	0.000	0.000	0.000
740	A	967	HOH	0	0.010	0.000	63.416	0.000	0.000	0.000	0.000	0.000	0.000
741	A	968	HOH	0	0.037	0.019	28.901	-0.003	-0.003	0.000	0.000	0.000	0.000
742	A	969	HOH	0	-0.028	-0.017	22.769	0.006	0.006	0.000	0.000	0.000	0.000
743	A	970	HOH	0	-0.011	-0.015	59.832	0.000	0.000	0.000	0.000	0.000	0.000
744	A	971	HOH	0	-0.030	-0.026	68.025	0.000	0.000	0.000	0.000	0.000	0.000
745	A	972	HOH	0	-0.007	-0.010	50.692	-0.001	-0.001	0.000	0.000	0.000	0.000
746	A	973	HOH	0	-0.006	-0.010	40.681	-0.002	-0.002	0.000	0.000	0.000	0.000
747	A	974	HOH	0	0.010	0.016	28.209	-0.004	-0.004	0.000	0.000	0.000	0.000
748	A	975	HOH	0	0.004	-0.009	51.023	-0.001	-0.001	0.000	0.000	0.000	0.000
749	A	976	HOH	0	0.010	0.001	25.824	-0.001	-0.001	0.000	0.000	0.000	0.000
750	A	977	HOH	0	-0.012	-0.007	55.918	0.000	0.000	0.000	0.000	0.000	0.000
751	A	978	HOH	0	-0.014	-0.012	45.286	-0.001	-0.001	0.000	0.000	0.000	0.000
752	A	979	HOH	0	-0.007	-0.014	43.570	-0.001	-0.001	0.000	0.000	0.000	0.000
753	A	980	HOH	0	0.010	0.001	20.352	-0.005	-0.005	0.000	0.000	0.000	0.000
754	A	981	HOH	0	0.032	0.021	59.600	0.000	0.000	0.000	0.000	0.000	0.000
755	A	982	HOH	0	-0.018	-0.017	49.832	0.000	0.000	0.000	0.000	0.000	0.000
756	A	983	HOH	0	0.013	0.007	59.278	0.000	0.000	0.000	0.000	0.000	0.000
757	A	984	HOH	0	0.002	-0.009	44.785	0.000	0.000	0.000	0.000	0.000	0.000
758	A	985	HOH	0	-0.009	-0.004	24.203	0.003	0.003	0.000	0.000	0.000	0.000
759	A	987	HOH	0	-0.015	-0.018	61.308	0.000	0.000	0.000	0.000	0.000	0.000
760	A	988	HOH	0	0.031	0.018	42.995	-0.001	-0.001	0.000	0.000	0.000	0.000
761	A	989	HOH	0	-0.032	-0.033	33.758	-0.001	-0.001	0.000	0.000	0.000	0.000
762	A	990	HOH	0	-0.006	-0.009	25.867	-0.004	-0.004	0.000	0.000	0.000	0.000
763	A	991	HOH	0	-0.020	-0.021	30.976	-0.001	-0.001	0.000	0.000	0.000	0.000
764	A	992	HOH	0	0.011	-0.006	41.094	-0.001	-0.001	0.000	0.000	0.000	0.000
765	A	993	HOH	0	0.002	-0.008	24.559	-0.006	-0.006	0.000	0.000	0.000	0.000
766	A	994	HOH	0	0.014	0.004	41.722	0.000	0.000	0.000	0.000	0.000	0.000
767	A	995	HOH	0	0.002	0.008	46.126	0.001	0.001	0.000	0.000	0.000	0.000
768	A	996	HOH	0	-0.016	-0.020	42.839	-0.001	-0.001	0.000	0.000	0.000	0.000
769	A	997	HOH	0	-0.014	-0.020	16.950	0.012	0.012	0.000	0.000	0.000	0.000
770	A	998	HOH	0	0.042	0.027	60.019	0.000	0.000	0.000	0.000	0.000	0.000
771	A	999	HOH	0	0.012	-0.008	33.882	-0.001	-0.001	0.000	0.000	0.000	0.000
772	A	1000	HOH	0	0.012	0.002	25.775	0.008	0.008	0.000	0.000	0.000	0.000
773	A	1001	HOH	0	0.029	0.025	54.741	-0.001	-0.001	0.000	0.000	0.000	0.000
774	A	1002	HOH	0	-0.030	-0.022	33.094	-0.002	-0.002	0.000	0.000	0.000	0.000
775	A	1003	HOH	0	-0.021	-0.022	23.640	0.002	0.002	0.000	0.000	0.000	0.000
776	A	1004	HOH	0	0.000	0.000	55.463	0.000	0.000	0.000	0.000	0.000	0.000
777	A	701	K34	0	-0.008	0.013	23.523	0.026	0.026	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #701(A:927:HOH )