FMO DATABASE

FMODB ID: X16NZ

Calculation Name: 1VF8-A-Xray29

Preferred Name: Chitinase-3-like protein 3

Target Type: SINGLE PROTEIN

Ligand Name:
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ligand 3-letter code:
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PDB ID: 1VF8

Chain ID: A

ChEMBL ID: CHEMBL1795141

UniProt ID: O35744

Base Structure: X-ray

Registration Date: 2018-09-06

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	693
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-8280157.949593
FMO2-HF: Nuclear repulsion	8108681.323417
FMO2-HF: Total energy	-171476.626176
FMO2-MP2: Total energy	-171969.675938

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:TYR)

Summations of interaction energy for fragment #1(A:1:TYR)

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.
-57.962	-80.301	94.671	-36.685	-35.648	-0.095

Interaction energy analysis for fragmet #1(A:1:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.097 / q_NPA : -0.019

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	LEU	0	0.034	0.004	3.466	-2.182	0.110	0.014	-1.132	-1.174	0.003
4	A	4	MET	0	-0.025	0.000	5.913	0.357	0.357	0.000	0.000	0.000	0.000
5	A	30	CYS	0	-0.010	-0.005	8.996	-0.179	-0.179	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.002	0.019	12.331	0.038	0.038	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.008	-0.040	15.662	-0.004	-0.004	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.023	-0.021	18.904	0.018	0.018	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.008	0.003	22.009	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	10	TRP	0	0.029	0.014	23.353	0.002	0.002	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.034	0.029	23.634	0.002	0.002	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.727	0.840	25.720	0.064	0.064	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.895	-0.940	28.073	-0.054	-0.054	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.786	0.896	23.505	0.102	0.102	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.011	0.006	30.674	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.033	-0.003	31.131	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.881	-0.944	30.357	-0.097	-0.097	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.019	0.016	27.421	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.109	-0.022	26.627	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.040	0.019	19.393	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.944	0.999	25.049	0.081	0.081	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.060	0.032	21.522	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.019	0.010	21.194	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.018	-0.013	22.750	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.020	0.022	16.384	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.732	-0.822	15.778	-0.313	-0.313	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.039	0.015	15.269	-0.039	-0.039	0.000	0.000	0.000	0.000
28	A	373	CYS	0	-0.111	-0.042	13.093	0.016	0.016	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.047	0.003	11.519	-0.096	-0.096	0.000	0.000	0.000	0.000
30	A	31	THR	0	0.023	-0.003	5.606	-0.149	-0.149	0.000	0.000	0.000	0.000
31	A	32	HIS	0	-0.004	0.013	7.460	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.003	0.018	11.140	-0.081	-0.081	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.020	-0.017	12.299	0.046	0.046	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.011	-0.036	16.003	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	36	ALA	0	-0.042	-0.041	19.585	0.015	0.015	0.000	0.000	0.000	0.000
36	A	37	PHE	0	0.001	-0.001	20.863	0.006	0.006	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.033	0.056	23.826	0.000	0.000	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.024	-0.012	26.035	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	40	MET	0	-0.095	-0.047	28.832	0.004	0.004	0.000	0.000	0.000	0.000
40	A	41	GLN	0	0.056	0.026	31.138	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	42	ASN	0	-0.012	0.005	34.715	0.002	0.002	0.000	0.000	0.000	0.000
42	A	43	ASN	0	0.030	-0.009	32.968	0.002	0.002	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.859	-0.917	31.278	0.020	0.020	0.000	0.000	0.000	0.000
44	A	45	ILE	0	0.004	0.014	24.561	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.009	-0.024	28.950	0.002	0.002	0.000	0.000	0.000	0.000
46	A	47	TYR	0	0.041	0.054	28.756	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.117	-0.068	28.030	0.001	0.001	0.000	0.000	0.000	0.000
48	A	49	HIS	0	0.002	0.001	30.591	0.005	0.005	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.877	-0.948	31.475	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	51	GLN	0	0.011	0.000	31.103	0.001	0.001	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.644	-0.780	27.611	-0.045	-0.045	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.021	0.023	27.712	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	54	ARG	1	0.884	0.953	28.773	0.029	0.029	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.694	-0.796	25.077	-0.073	-0.073	0.000	0.000	0.000	0.000
55	A	56	TYR	0	-0.086	-0.044	23.955	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.867	-0.908	23.934	-0.024	-0.024	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.026	-0.005	25.143	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.001	-0.006	18.426	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	60	ASN	0	0.017	0.006	20.198	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.053	0.042	21.200	0.008	0.008	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.058	-0.025	18.271	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.760	0.871	16.833	-0.037	-0.037	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.920	-0.947	18.825	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.840	0.914	19.650	0.096	0.096	0.000	0.000	0.000	0.000
65	A	66	ASN	0	0.026	-0.028	12.028	0.041	0.041	0.000	0.000	0.000	0.000
66	A	67	THR	0	0.051	0.023	16.034	0.014	0.014	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.808	-0.906	11.180	0.099	0.099	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.056	0.003	12.118	0.068	0.068	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.843	0.929	11.831	-0.199	-0.199	0.000	0.000	0.000	0.000
70	A	71	THR	0	0.006	-0.024	13.702	-0.061	-0.061	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.049	-0.019	12.505	0.032	0.032	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.012	0.024	16.770	-0.022	-0.022	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.007	0.004	18.441	0.010	0.010	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.012	-0.001	20.214	0.004	0.004	0.000	0.000	0.000	0.000
75	A	76	GLY	0	-0.001	-0.014	22.866	0.002	0.002	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.057	0.044	22.787	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	78	TRP	0	-0.001	-0.013	23.761	0.010	0.010	0.000	0.000	0.000	0.000
78	A	79	LYS	1	1.019	0.993	25.826	0.048	0.048	0.000	0.000	0.000	0.000
79	A	80	PHE	0	-0.022	0.022	27.251	0.005	0.005	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.032	0.023	28.061	0.005	0.005	0.000	0.000	0.000	0.000
81	A	82	PRO	0	0.006	0.004	28.853	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.032	0.019	30.054	0.003	0.003	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.032	0.014	30.795	0.003	0.003	0.000	0.000	0.000	0.000
84	A	85	PHE	0	0.036	0.018	24.850	0.004	0.004	0.000	0.000	0.000	0.000
85	A	86	SER	0	-0.024	-0.017	29.854	0.003	0.003	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.028	0.018	32.412	0.003	0.003	0.000	0.000	0.000	0.000
87	A	88	MET	0	0.003	0.041	27.180	0.005	0.005	0.000	0.000	0.000	0.000
88	A	89	VAL	0	0.013	-0.017	28.230	0.004	0.004	0.000	0.000	0.000	0.000
89	A	90	SER	0	-0.121	-0.049	31.400	0.004	0.004	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.006	-0.007	34.827	0.002	0.002	0.000	0.000	0.000	0.000
91	A	92	PRO	0	0.055	0.020	33.923	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	GLN	0	0.024	0.032	34.218	0.001	0.001	0.000	0.000	0.000	0.000
93	A	94	ASN	0	0.059	0.031	34.211	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.858	0.915	29.261	-0.048	-0.048	0.000	0.000	0.000	0.000
95	A	96	GLN	0	0.007	0.006	30.149	0.003	0.003	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.037	-0.003	31.719	0.001	0.001	0.000	0.000	0.000	0.000
97	A	98	PHE	0	0.077	0.030	25.139	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.026	-0.018	26.107	0.000	0.000	0.000	0.000	0.000	0.000
99	A	100	GLN	0	-0.021	0.006	27.397	0.001	0.001	0.000	0.000	0.000	0.000
100	A	101	SER	0	-0.001	0.007	29.399	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.030	0.002	23.223	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.009	0.017	24.760	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	ARG	1	0.905	0.960	26.037	-0.022	-0.022	0.000	0.000	0.000	0.000
104	A	105	PHE	0	0.008	-0.003	25.657	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.016	-0.012	20.590	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	107	ARG	1	0.826	0.907	20.828	-0.096	-0.096	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.013	0.024	25.453	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	TYR	0	-0.032	-0.029	25.627	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	110	ASN	0	0.020	0.018	22.260	0.004	0.004	0.000	0.000	0.000	0.000
110	A	111	PHE	0	0.020	0.025	19.227	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.727	-0.837	15.802	0.091	0.091	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.058	0.017	16.584	0.033	0.033	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.024	-0.003	17.601	-0.022	-0.022	0.000	0.000	0.000	0.000
114	A	115	ASN	0	-0.008	-0.008	15.598	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.013	-0.017	17.592	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.658	-0.789	18.987	-0.072	-0.072	0.000	0.000	0.000	0.000
117	A	118	TRP	0	0.071	0.040	20.934	0.002	0.002	0.000	0.000	0.000	0.000
118	A	119	GLN	0	-0.097	-0.039	21.161	0.010	0.010	0.000	0.000	0.000	0.000
119	A	120	TYR	0	0.184	-0.003	21.772	0.002	0.002	0.000	0.000	0.000	0.000
120	A	121	PRO	0	-0.094	0.038	24.405	0.000	0.000	0.000	0.000	0.000	0.000
121	A	122	GLY	0	-0.015	-0.011	26.958	0.002	0.002	0.000	0.000	0.000	0.000
122	A	123	SER	0	0.002	-0.001	27.492	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.835	0.891	27.818	0.011	0.011	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.043	0.027	31.829	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	126	SER	0	-0.067	-0.023	30.537	0.003	0.003	0.000	0.000	0.000	0.000
126	A	127	PRO	0	-0.001	0.012	32.552	0.001	0.001	0.000	0.000	0.000	0.000
127	A	128	PRO	0	0.071	0.022	32.053	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.887	0.959	31.552	-0.024	-0.024	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.659	-0.802	29.596	0.027	0.027	0.000	0.000	0.000	0.000
130	A	131	LYS	1	0.825	0.940	25.389	-0.057	-0.057	0.000	0.000	0.000	0.000
131	A	132	HIS	0	-0.019	-0.011	26.890	0.007	0.007	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.000	-0.007	28.309	0.004	0.004	0.000	0.000	0.000	0.000
133	A	134	PHE	0	0.027	0.026	20.751	0.003	0.003	0.000	0.000	0.000	0.000
134	A	135	SER	0	-0.027	0.002	23.697	0.005	0.005	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.005	-0.002	24.706	0.007	0.007	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.001	-0.004	24.867	0.004	0.004	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.003	0.003	19.789	0.004	0.004	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.944	0.985	22.130	-0.087	-0.087	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-0.735	-0.789	23.792	0.063	0.063	0.000	0.000	0.000	0.000
140	A	141	MET	0	0.023	0.029	21.801	0.001	0.001	0.000	0.000	0.000	0.000
141	A	142	ARG	1	0.810	0.887	15.907	-0.215	-0.215	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.838	0.903	21.454	-0.078	-0.078	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.030	0.020	24.547	0.003	0.003	0.000	0.000	0.000	0.000
144	A	145	PHE	0	0.010	-0.001	19.185	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.798	-0.885	20.751	0.181	0.181	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.779	-0.845	22.832	0.089	0.089	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.713	-0.851	24.147	0.090	0.090	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.044	-0.034	21.831	0.006	0.006	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.002	-0.008	23.821	0.002	0.002	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.909	-0.904	26.199	0.068	0.068	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.791	0.887	26.590	-0.075	-0.075	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.845	-0.865	25.684	0.107	0.107	0.000	0.000	0.000	0.000
153	A	154	ILE	0	-0.019	0.004	22.963	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	PRO	0	-0.024	0.002	17.598	0.005	0.005	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.819	0.879	14.798	-0.274	-0.274	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.007	0.019	17.274	0.023	0.023	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.005	-0.009	11.882	0.007	0.007	0.000	0.000	0.000	0.000
158	A	159	LEU	0	-0.019	-0.010	15.177	-0.038	-0.038	0.000	0.000	0.000	0.000
159	A	160	THR	0	-0.029	0.007	12.109	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	161	SER	0	-0.001	-0.023	14.777	0.010	0.010	0.000	0.000	0.000	0.000
161	A	162	THR	0	0.040	0.038	15.169	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	163	GLY	0	-0.004	-0.011	16.136	0.026	0.026	0.000	0.000	0.000	0.000
163	A	164	ALA	0	-0.013	-0.005	17.051	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.066	0.028	18.058	0.006	0.006	0.000	0.000	0.000	0.000
165	A	166	ILE	0	0.035	0.029	18.891	0.014	0.014	0.000	0.000	0.000	0.000
166	A	167	ILE	0	0.046	0.019	20.534	0.001	0.001	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.818	-0.918	23.161	0.038	0.038	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.009	0.015	23.718	0.001	0.001	0.000	0.000	0.000	0.000
169	A	170	ILE	0	0.017	0.024	18.851	0.003	0.003	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.835	0.911	22.433	-0.063	-0.063	0.000	0.000	0.000	0.000
171	A	172	SER	0	0.004	0.012	25.276	0.003	0.003	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.038	0.037	25.134	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	TYR	0	0.010	-0.018	19.996	0.003	0.003	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.821	0.913	22.731	-0.070	-0.070	0.000	0.000	0.000	0.000
175	A	176	ILE	0	0.027	0.012	17.185	0.004	0.004	0.000	0.000	0.000	0.000
176	A	177	PRO	0	0.030	0.029	18.646	0.005	0.005	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.804	-0.901	19.782	0.117	0.117	0.000	0.000	0.000	0.000
178	A	179	LEU	0	0.026	0.022	18.537	0.008	0.008	0.000	0.000	0.000	0.000
179	A	180	SER	0	0.022	-0.004	14.839	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	181	GLN	0	-0.054	-0.014	15.651	0.026	0.026	0.000	0.000	0.000	0.000
181	A	182	SER	0	0.023	0.003	17.720	0.023	0.023	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.013	0.025	14.725	0.004	0.004	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.767	-0.845	11.437	0.298	0.298	0.000	0.000	0.000	0.000
184	A	185	TYR	0	0.023	0.007	6.051	-0.026	-0.026	0.000	0.000	0.000	0.000
185	A	186	ILE	0	-0.008	-0.005	10.821	0.032	0.032	0.000	0.000	0.000	0.000
186	A	187	GLN	0	0.057	0.017	10.998	-0.019	-0.019	0.000	0.000	0.000	0.000
187	A	188	VAL	0	0.013	-0.004	11.528	0.055	0.055	0.000	0.000	0.000	0.000
188	A	189	MET	0	-0.039	-0.004	13.507	-0.021	-0.021	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.033	-0.013	13.496	0.018	0.018	0.000	0.000	0.000	0.000
190	A	191	TYR	0	0.004	-0.013	14.500	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.720	-0.813	18.292	-0.056	-0.056	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.061	-0.009	18.079	0.009	0.009	0.000	0.000	0.000	0.000
193	A	194	HIS	1	0.876	0.946	22.486	0.002	0.002	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.781	-0.860	25.515	-0.026	-0.026	0.000	0.000	0.000	0.000
195	A	196	PRO	0	0.113	0.066	28.083	0.005	0.005	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.853	0.943	30.174	0.019	0.019	0.000	0.000	0.000	0.000
197	A	198	ASP	-1	-0.759	-0.837	29.056	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	199	GLY	0	-0.009	0.016	32.649	0.003	0.003	0.000	0.000	0.000	0.000
199	A	200	TYR	0	-0.074	-0.045	32.653	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	THR	0	0.014	0.025	30.149	0.001	0.001	0.000	0.000	0.000	0.000
201	A	202	GLY	0	0.047	0.016	27.414	0.006	0.006	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.747	-0.920	21.996	-0.041	-0.041	0.000	0.000	0.000	0.000
203	A	204	ASN	0	-0.051	0.002	19.701	0.013	0.013	0.000	0.000	0.000	0.000
204	A	205	SER	0	-0.052	-0.051	15.959	0.005	0.005	0.000	0.000	0.000	0.000
205	A	206	PRO	0	0.042	0.047	17.348	0.001	0.001	0.000	0.000	0.000	0.000
206	A	207	LEU	0	0.046	0.020	12.581	0.002	0.002	0.000	0.000	0.000	0.000
207	A	208	TYR	0	-0.002	0.004	14.307	0.029	0.029	0.000	0.000	0.000	0.000
208	A	209	LYS	1	0.893	0.945	18.596	-0.075	-0.075	0.000	0.000	0.000	0.000
209	A	210	SER	0	0.054	0.043	22.073	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	PRO	0	0.000	0.003	25.167	0.005	0.005	0.000	0.000	0.000	0.000
211	A	212	TYR	0	-0.019	0.001	27.836	0.001	0.001	0.000	0.000	0.000	0.000
212	A	213	ASP	-1	-0.767	-0.823	24.895	0.026	0.026	0.000	0.000	0.000	0.000
213	A	214	ILE	0	0.023	0.000	28.119	0.006	0.006	0.000	0.000	0.000	0.000
214	A	215	GLY	0	0.017	0.000	29.797	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	216	LYS	1	0.901	0.927	27.122	-0.030	-0.030	0.000	0.000	0.000	0.000
216	A	217	SER	0	0.037	0.014	25.734	0.002	0.002	0.000	0.000	0.000	0.000
217	A	218	ALA	0	-0.059	-0.018	24.751	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.756	-0.868	21.603	0.081	0.081	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.095	-0.024	20.698	0.002	0.002	0.000	0.000	0.000	0.000
220	A	221	ASN	0	0.027	0.010	17.965	0.015	0.015	0.000	0.000	0.000	0.000
221	A	222	VAL	0	0.038	0.010	12.026	0.001	0.001	0.000	0.000	0.000	0.000
222	A	223	ASP	-1	-0.736	-0.823	13.486	0.282	0.282	0.000	0.000	0.000	0.000
223	A	224	SER	0	0.020	0.016	14.542	0.006	0.006	0.000	0.000	0.000	0.000
224	A	225	ILE	0	-0.021	0.005	15.365	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	226	ILE	0	0.001	-0.002	9.873	-0.015	-0.015	0.000	0.000	0.000	0.000
226	A	227	SER	0	0.047	0.024	13.253	0.024	0.024	0.000	0.000	0.000	0.000
227	A	228	TYR	0	0.006	0.020	14.874	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	229	TRP	0	-0.040	-0.038	14.105	0.001	0.001	0.000	0.000	0.000	0.000
229	A	230	LYS	1	0.877	0.945	8.491	-0.542	-0.542	0.000	0.000	0.000	0.000
230	A	231	ASP	-1	-0.763	-0.822	14.183	0.209	0.209	0.000	0.000	0.000	0.000
231	A	232	HIS	1	0.741	0.872	17.547	-0.121	-0.121	0.000	0.000	0.000	0.000
232	A	233	GLY	0	0.019	-0.002	17.262	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	234	ALA	0	-0.020	0.001	13.502	0.007	0.007	0.000	0.000	0.000	0.000
234	A	235	ALA	0	0.010	0.011	11.542	0.022	0.022	0.000	0.000	0.000	0.000
235	A	236	SER	0	0.050	-0.014	6.639	-0.061	-0.061	0.000	0.000	0.000	0.000
236	A	237	GLU	-1	-0.852	-0.924	5.933	0.370	0.370	0.000	0.000	0.000	0.000
237	A	238	LYS	1	0.808	0.909	6.432	-0.369	-0.369	0.000	0.000	0.000	0.000
238	A	239	LEU	0	-0.052	-0.014	8.197	-0.032	-0.032	0.000	0.000	0.000	0.000
239	A	240	ILE	0	-0.023	-0.003	5.860	-0.309	-0.309	0.000	0.000	0.000	0.000
240	A	241	VAL	0	0.040	0.008	7.272	0.183	0.183	0.000	0.000	0.000	0.000
241	A	242	GLY	0	0.035	0.030	9.185	-0.083	-0.083	0.000	0.000	0.000	0.000
242	A	243	PHE	0	-0.026	-0.017	8.095	0.054	0.054	0.000	0.000	0.000	0.000
243	A	244	PRO	0	-0.020	0.001	12.335	-0.030	-0.030	0.000	0.000	0.000	0.000
244	A	245	ALA	0	0.000	-0.006	15.947	0.001	0.001	0.000	0.000	0.000	0.000
245	A	246	TYR	0	-0.052	-0.056	17.337	0.003	0.003	0.000	0.000	0.000	0.000
246	A	247	GLY	0	0.032	0.008	20.258	0.001	0.001	0.000	0.000	0.000	0.000
247	A	248	HIS	1	0.763	0.853	22.974	0.052	0.052	0.000	0.000	0.000	0.000
248	A	249	THR	0	0.009	-0.006	26.020	0.003	0.003	0.000	0.000	0.000	0.000
249	A	250	PHE	0	-0.002	-0.014	27.614	0.004	0.004	0.000	0.000	0.000	0.000
250	A	251	ILE	0	0.010	0.020	32.520	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	252	LEU	0	-0.030	-0.025	34.336	0.003	0.003	0.000	0.000	0.000	0.000
252	A	253	SER	0	-0.026	-0.020	37.308	0.000	0.000	0.000	0.000	0.000	0.000
253	A	254	ASP	-1	-0.801	-0.894	39.839	-0.015	-0.015	0.000	0.000	0.000	0.000
254	A	255	PRO	0	0.021	0.012	39.176	0.000	0.000	0.000	0.000	0.000	0.000
255	A	256	SER	0	-0.003	0.004	39.393	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	257	LYS	1	0.860	0.939	38.184	0.009	0.009	0.000	0.000	0.000	0.000
257	A	258	THR	0	0.062	0.032	34.213	0.001	0.001	0.000	0.000	0.000	0.000
258	A	259	GLY	0	0.046	0.049	32.020	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	260	ILE	0	-0.004	-0.007	26.668	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	261	GLY	0	0.018	0.016	30.191	0.003	0.003	0.000	0.000	0.000	0.000
261	A	262	ALA	0	-0.001	0.022	32.308	0.002	0.002	0.000	0.000	0.000	0.000
262	A	263	PRO	0	0.002	0.004	34.732	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	264	THR	0	-0.050	-0.022	33.267	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	265	ILE	0	-0.022	-0.001	36.676	0.002	0.002	0.000	0.000	0.000	0.000
265	A	266	SER	0	0.002	-0.010	36.471	0.002	0.002	0.000	0.000	0.000	0.000
266	A	267	THR	0	-0.007	-0.008	31.462	0.001	0.001	0.000	0.000	0.000	0.000
267	A	268	GLY	0	0.022	0.020	32.312	0.002	0.002	0.000	0.000	0.000	0.000
268	A	269	PRO	0	0.005	0.006	33.622	0.000	0.000	0.000	0.000	0.000	0.000
269	A	270	PRO	0	-0.002	0.015	32.071	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	271	GLY	0	0.079	0.049	30.373	0.000	0.000	0.000	0.000	0.000	0.000
271	A	272	LYS	1	0.893	0.957	31.436	0.065	0.065	0.000	0.000	0.000	0.000
272	A	273	TYR	0	0.021	-0.033	28.675	0.003	0.003	0.000	0.000	0.000	0.000
273	A	274	THR	0	-0.001	0.007	26.513	0.002	0.002	0.000	0.000	0.000	0.000
274	A	275	ASP	-1	-0.882	-0.912	28.502	-0.044	-0.044	0.000	0.000	0.000	0.000
275	A	276	GLU	-1	-0.821	-0.884	26.989	-0.055	-0.055	0.000	0.000	0.000	0.000
276	A	277	SER	0	0.005	0.011	30.142	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	278	GLY	0	0.019	0.005	30.099	0.002	0.002	0.000	0.000	0.000	0.000
278	A	279	LEU	0	-0.036	0.013	23.463	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	280	LEU	0	0.019	0.017	25.485	0.001	0.001	0.000	0.000	0.000	0.000
280	A	281	ALA	0	0.022	0.001	22.786	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	282	TYR	0	0.050	0.004	19.784	0.009	0.009	0.000	0.000	0.000	0.000
282	A	283	TYR	0	-0.036	-0.041	21.890	0.009	0.009	0.000	0.000	0.000	0.000
283	A	284	GLU	-1	-0.762	-0.885	24.174	-0.075	-0.075	0.000	0.000	0.000	0.000
284	A	285	VAL	0	0.011	0.013	24.105	0.008	0.008	0.000	0.000	0.000	0.000
285	A	351	CYS	0	-0.071	-0.029	22.882	0.009	0.009	0.000	0.000	0.000	0.000
286	A	287	THR	0	0.057	0.055	26.510	0.003	0.003	0.000	0.000	0.000	0.000
287	A	288	PHE	0	0.004	0.022	29.114	0.004	0.004	0.000	0.000	0.000	0.000
288	A	289	LEU	0	-0.009	0.000	25.591	0.005	0.005	0.000	0.000	0.000	0.000
289	A	290	ASN	0	-0.047	-0.028	29.268	0.007	0.007	0.000	0.000	0.000	0.000
290	A	291	GLU	-1	-0.990	-0.983	31.821	-0.061	-0.061	0.000	0.000	0.000	0.000
291	A	292	GLY	0	-0.024	-0.018	33.793	0.005	0.005	0.000	0.000	0.000	0.000
292	A	293	ALA	0	-0.001	-0.003	31.144	0.004	0.004	0.000	0.000	0.000	0.000
293	A	294	THR	0	-0.023	0.018	32.146	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	295	GLU	-1	-0.727	-0.844	25.139	-0.089	-0.089	0.000	0.000	0.000	0.000
295	A	296	VAL	0	-0.078	-0.036	27.947	0.001	0.001	0.000	0.000	0.000	0.000
296	A	297	TRP	0	-0.055	-0.033	18.572	-0.012	-0.012	0.000	0.000	0.000	0.000
297	A	298	ASP	-1	-0.757	-0.902	24.127	0.009	0.009	0.000	0.000	0.000	0.000
298	A	299	ALA	0	-0.007	-0.016	22.209	0.005	0.005	0.000	0.000	0.000	0.000
299	A	300	PRO	0	-0.046	-0.013	21.379	0.013	0.013	0.000	0.000	0.000	0.000
300	A	301	GLN	0	0.010	-0.005	20.356	0.018	0.018	0.000	0.000	0.000	0.000
301	A	302	GLU	-1	-0.867	-0.938	17.202	0.037	0.037	0.000	0.000	0.000	0.000
302	A	303	VAL	0	-0.015	-0.007	18.159	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	304	PRO	0	-0.081	-0.021	20.174	0.004	0.004	0.000	0.000	0.000	0.000
304	A	305	TYR	0	0.098	0.050	23.170	0.003	0.003	0.000	0.000	0.000	0.000
305	A	306	ALA	0	-0.055	-0.046	26.194	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	307	TYR	0	0.012	-0.005	29.117	0.003	0.003	0.000	0.000	0.000	0.000
307	A	308	GLN	0	0.011	0.024	32.666	0.002	0.002	0.000	0.000	0.000	0.000
308	A	309	GLY	0	0.041	0.045	35.699	0.001	0.001	0.000	0.000	0.000	0.000
309	A	310	ASN	0	-0.013	-0.009	37.957	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	311	GLU	-1	-0.815	-0.872	32.421	-0.046	-0.046	0.000	0.000	0.000	0.000
311	A	312	TRP	0	-0.026	-0.026	27.219	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	313	VAL	0	0.002	-0.006	25.735	0.001	0.001	0.000	0.000	0.000	0.000
313	A	314	GLY	0	0.048	0.013	24.995	0.001	0.001	0.000	0.000	0.000	0.000
314	A	315	TYR	0	-0.078	-0.067	21.499	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	316	ASP	-1	-0.743	-0.818	16.203	-0.060	-0.060	0.000	0.000	0.000	0.000
316	A	317	ASN	0	0.063	0.015	18.018	-0.013	-0.013	0.000	0.000	0.000	0.000
317	A	318	VAL	0	0.053	0.020	15.550	0.002	0.002	0.000	0.000	0.000	0.000
318	A	319	ARG	1	0.890	0.959	15.299	0.073	0.073	0.000	0.000	0.000	0.000
319	A	320	SER	0	0.013	0.004	15.850	0.013	0.013	0.000	0.000	0.000	0.000
320	A	321	PHE	0	0.069	0.017	11.852	0.041	0.041	0.000	0.000	0.000	0.000
321	A	322	LYS	1	0.923	0.966	11.083	0.318	0.318	0.000	0.000	0.000	0.000
322	A	323	LEU	0	0.010	0.015	11.088	0.069	0.069	0.000	0.000	0.000	0.000
323	A	324	LYS	1	0.829	0.900	11.018	0.158	0.158	0.000	0.000	0.000	0.000
324	A	325	ALA	0	0.000	0.001	7.376	0.183	0.183	0.000	0.000	0.000	0.000
325	A	326	GLN	0	-0.025	-0.008	6.552	0.468	0.468	0.000	0.000	0.000	0.000
326	A	327	TRP	0	0.003	0.010	6.979	0.502	0.502	0.000	0.000	0.000	0.000
327	A	328	LEU	0	-0.023	-0.005	3.063	-0.825	0.210	0.254	-0.320	-0.969	0.002
328	A	329	LYS	1	0.818	0.907	2.494	-3.177	-0.594	4.846	-1.796	-5.633	0.016
329	A	330	ASP	-1	-0.783	-0.848	3.637	1.329	1.350	0.004	0.369	-0.393	0.001
330	A	331	ASN	0	-0.044	-0.015	6.198	-0.461	-0.461	0.000	0.000	0.000	0.000
331	A	332	ASN	0	-0.042	-0.005	3.550	0.022	0.262	0.002	-0.045	-0.197	0.000
332	A	333	LEU	0	0.004	0.032	3.635	-1.221	-0.736	0.004	-0.123	-0.367	-0.001
333	A	334	GLY	0	0.070	0.046	2.672	-6.456	-3.385	0.965	-1.539	-2.497	-0.021
334	A	335	GLY	0	0.016	-0.003	2.504	-4.735	-1.984	2.278	-2.336	-2.694	-0.018
335	A	336	ALA	0	-0.021	0.007	3.282	1.055	0.957	0.028	0.353	-0.283	0.000
336	A	337	VAL	0	-0.012	-0.002	6.156	-0.159	-0.159	0.000	0.000	0.000	0.000
337	A	338	VAL	0	0.008	0.009	9.352	0.087	0.087	0.000	0.000	0.000	0.000
338	A	339	TRP	0	-0.056	-0.023	12.005	0.009	0.009	0.000	0.000	0.000	0.000
339	A	340	PRO	0	0.046	0.016	15.418	0.012	0.012	0.000	0.000	0.000	0.000
340	A	341	LEU	0	0.062	0.003	13.990	0.000	0.000	0.000	0.000	0.000	0.000
341	A	342	ASP	-1	-0.798	-0.883	16.504	-0.132	-0.132	0.000	0.000	0.000	0.000
342	A	343	MET	0	-0.020	0.018	19.270	0.016	0.016	0.000	0.000	0.000	0.000
343	A	344	ASP	-1	-0.666	-0.838	15.800	-0.282	-0.282	0.000	0.000	0.000	0.000
344	A	345	ASP	-1	-0.750	-0.867	18.775	-0.143	-0.143	0.000	0.000	0.000	0.000
345	A	346	PHE	0	-0.028	-0.023	19.835	-0.014	-0.014	0.000	0.000	0.000	0.000
346	A	347	SER	0	0.031	0.011	20.842	-0.005	-0.005	0.000	0.000	0.000	0.000
347	A	348	GLY	0	0.003	0.020	22.948	0.002	0.002	0.000	0.000	0.000	0.000
348	A	349	SER	0	-0.017	-0.027	23.682	0.002	0.002	0.000	0.000	0.000	0.000
349	A	350	PHE	0	-0.038	-0.002	25.521	0.009	0.009	0.000	0.000	0.000	0.000
350	A	352	HIS	0	-0.021	0.005	24.984	-0.007	-0.007	0.000	0.000	0.000	0.000
351	A	353	GLN	0	0.001	0.006	20.197	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	354	ARG	1	0.934	0.965	19.754	0.214	0.214	0.000	0.000	0.000	0.000
353	A	355	HIS	0	0.034	0.013	19.358	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	356	PHE	0	-0.012	0.002	15.323	-0.035	-0.035	0.000	0.000	0.000	0.000
355	A	357	PRO	0	-0.001	0.034	15.370	-0.052	-0.052	0.000	0.000	0.000	0.000
356	A	358	LEU	0	0.004	0.021	14.434	-0.032	-0.032	0.000	0.000	0.000	0.000
357	A	359	THR	0	0.012	-0.031	10.872	-0.041	-0.041	0.000	0.000	0.000	0.000
358	A	360	SER	0	0.000	-0.010	10.448	-0.132	-0.132	0.000	0.000	0.000	0.000
359	A	361	THR	0	-0.025	-0.002	11.164	-0.090	-0.090	0.000	0.000	0.000	0.000
360	A	362	LEU	0	-0.009	0.002	7.117	-0.066	-0.066	0.000	0.000	0.000	0.000
361	A	363	LYS	1	0.886	0.949	6.333	0.325	0.325	0.000	0.000	0.000	0.000
362	A	364	GLY	0	-0.011	0.010	7.035	-0.352	-0.352	0.000	0.000	0.000	0.000
363	A	365	ASP	-1	-0.731	-0.849	7.083	-0.922	-0.922	0.000	0.000	0.000	0.000
364	A	366	LEU	0	-0.017	0.003	2.279	-2.336	0.106	1.580	-0.999	-3.023	0.007
365	A	367	ASN	0	-0.024	0.009	2.491	-7.558	-4.261	1.659	-1.914	-3.042	-0.026
366	A	368	ILE	0	-0.017	0.017	3.038	-0.395	0.165	0.065	-0.128	-0.497	-0.001
367	A	369	HIS	0	-0.031	-0.039	5.954	-0.033	-0.033	0.000	0.000	0.000	0.000
368	A	370	SER	0	0.001	0.006	8.933	0.118	0.118	0.000	0.000	0.000	0.000
369	A	371	ALA	0	0.052	0.016	10.416	-0.070	-0.070	0.000	0.000	0.000	0.000
370	A	372	SER	0	-0.052	-0.006	13.288	-0.029	-0.029	0.000	0.000	0.000	0.000
371	A	0	NME	0	0.012	0.012	15.185	0.001	0.001	0.000	0.000	0.000	0.000
372	A	378	HOH	0	-0.013	-0.012	18.691	0.005	0.005	0.000	0.000	0.000	0.000
373	A	379	HOH	0	0.018	0.012	19.325	0.004	0.004	0.000	0.000	0.000	0.000
374	A	380	HOH	0	-0.001	-0.006	32.006	0.001	0.001	0.000	0.000	0.000	0.000
375	A	381	HOH	0	-0.022	-0.011	20.356	0.000	0.000	0.000	0.000	0.000	0.000
376	A	382	HOH	0	0.016	0.024	19.603	0.003	0.003	0.000	0.000	0.000	0.000
377	A	383	HOH	0	-0.017	-0.019	24.223	0.003	0.003	0.000	0.000	0.000	0.000
378	A	384	HOH	0	0.009	0.011	18.283	0.008	0.008	0.000	0.000	0.000	0.000
379	A	385	HOH	0	0.000	-0.004	25.983	0.001	0.001	0.000	0.000	0.000	0.000
380	A	386	HOH	0	0.015	0.024	20.246	0.005	0.005	0.000	0.000	0.000	0.000
381	A	387	HOH	0	-0.015	-0.020	22.145	0.003	0.003	0.000	0.000	0.000	0.000
382	A	388	HOH	0	-0.012	-0.016	21.847	0.004	0.004	0.000	0.000	0.000	0.000
383	A	389	HOH	0	-0.012	-0.006	29.975	0.001	0.001	0.000	0.000	0.000	0.000
384	A	390	HOH	0	-0.009	-0.008	21.816	0.004	0.004	0.000	0.000	0.000	0.000
385	A	391	HOH	0	-0.005	-0.004	22.548	0.005	0.005	0.000	0.000	0.000	0.000
386	A	392	HOH	0	0.018	0.020	36.523	0.000	0.000	0.000	0.000	0.000	0.000
387	A	393	HOH	0	0.006	0.008	24.500	-0.004	-0.004	0.000	0.000	0.000	0.000
388	A	394	HOH	0	-0.021	-0.017	33.352	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	395	HOH	0	-0.007	-0.007	13.410	-0.021	-0.021	0.000	0.000	0.000	0.000
390	A	396	HOH	0	0.003	0.000	34.269	0.000	0.000	0.000	0.000	0.000	0.000
391	A	397	HOH	0	-0.016	-0.011	21.490	-0.003	-0.003	0.000	0.000	0.000	0.000
392	A	398	HOH	0	0.012	0.005	37.538	0.000	0.000	0.000	0.000	0.000	0.000
393	A	399	HOH	0	-0.046	-0.035	12.053	-0.031	-0.031	0.000	0.000	0.000	0.000
394	A	400	HOH	0	0.005	-0.001	23.362	0.002	0.002	0.000	0.000	0.000	0.000
395	A	401	HOH	0	0.008	-0.006	18.972	0.005	0.005	0.000	0.000	0.000	0.000
396	A	403	HOH	0	0.018	0.018	26.158	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	404	HOH	0	-0.029	-0.045	26.651	0.002	0.002	0.000	0.000	0.000	0.000
398	A	405	HOH	0	0.021	0.012	21.602	0.003	0.003	0.000	0.000	0.000	0.000
399	A	406	HOH	0	-0.059	-0.033	21.478	-0.005	-0.005	0.000	0.000	0.000	0.000
400	A	407	HOH	0	-0.026	-0.021	25.843	0.001	0.001	0.000	0.000	0.000	0.000
401	A	409	HOH	0	0.015	0.026	15.537	-0.005	-0.005	0.000	0.000	0.000	0.000
402	A	410	HOH	0	0.018	0.025	24.190	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	411	HOH	0	-0.033	-0.034	25.016	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	412	HOH	0	-0.010	-0.014	33.261	0.000	0.000	0.000	0.000	0.000	0.000
405	A	414	HOH	0	-0.027	-0.030	20.875	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	415	HOH	0	-0.064	-0.044	18.581	-0.004	-0.004	0.000	0.000	0.000	0.000
407	A	416	HOH	0	-0.050	-0.045	26.900	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	417	HOH	0	-0.001	-0.006	12.215	-0.017	-0.017	0.000	0.000	0.000	0.000
409	A	419	HOH	0	-0.005	-0.018	26.676	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	420	HOH	0	-0.063	-0.047	13.812	0.011	0.011	0.000	0.000	0.000	0.000
411	A	421	HOH	0	0.017	0.018	1.913	-2.483	-5.992	10.256	-4.012	-2.735	-0.036
412	A	422	HOH	0	-0.014	-0.022	34.192	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	423	HOH	0	0.005	0.007	22.999	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	424	HOH	0	-0.032	-0.018	32.115	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	425	HOH	0	-0.058	-0.058	32.493	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	426	HOH	0	-0.015	-0.008	22.398	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	427	HOH	0	-0.081	-0.065	32.031	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	428	HOH	0	0.007	-0.007	33.220	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	429	HOH	0	-0.042	-0.040	9.577	0.046	0.046	0.000	0.000	0.000	0.000
420	A	430	HOH	0	-0.044	-0.031	33.484	0.000	0.000	0.000	0.000	0.000	0.000
421	A	431	HOH	0	0.019	-0.002	20.985	0.004	0.004	0.000	0.000	0.000	0.000
422	A	432	HOH	0	-0.055	-0.043	27.553	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	433	HOH	0	0.016	0.012	28.148	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	434	HOH	0	0.001	0.003	17.563	-0.010	-0.010	0.000	0.000	0.000	0.000
425	A	436	HOH	0	-0.019	-0.015	25.947	0.000	0.000	0.000	0.000	0.000	0.000
426	A	437	HOH	0	-0.016	-0.016	10.329	-0.016	-0.016	0.000	0.000	0.000	0.000
427	A	438	HOH	0	0.026	0.022	20.037	-0.003	-0.003	0.000	0.000	0.000	0.000
428	A	439	HOH	0	0.014	0.012	20.047	0.005	0.005	0.000	0.000	0.000	0.000
429	A	440	HOH	0	-0.017	-0.010	40.989	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	441	HOH	0	0.037	0.019	36.391	0.000	0.000	0.000	0.000	0.000	0.000
431	A	442	HOH	0	-0.007	0.013	30.474	0.000	0.000	0.000	0.000	0.000	0.000
432	A	443	HOH	0	-0.040	-0.043	16.308	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	444	HOH	0	-0.018	-0.028	18.717	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	445	HOH	0	0.037	0.022	31.145	0.002	0.002	0.000	0.000	0.000	0.000
435	A	446	HOH	0	-0.025	-0.023	28.347	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	447	HOH	0	0.008	0.002	22.206	0.004	0.004	0.000	0.000	0.000	0.000
437	A	448	HOH	0	-0.004	-0.017	24.387	0.001	0.001	0.000	0.000	0.000	0.000
438	A	449	HOH	0	-0.015	-0.012	29.816	0.000	0.000	0.000	0.000	0.000	0.000
439	A	450	HOH	0	-0.022	-0.031	21.215	0.000	0.000	0.000	0.000	0.000	0.000
440	A	451	HOH	0	-0.041	-0.040	30.068	0.001	0.001	0.000	0.000	0.000	0.000
441	A	452	HOH	0	0.015	0.008	9.386	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	453	HOH	0	-0.050	-0.051	21.409	0.006	0.006	0.000	0.000	0.000	0.000
443	A	454	HOH	0	-0.010	-0.016	36.722	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	455	HOH	0	-0.049	-0.044	27.318	-0.003	-0.003	0.000	0.000	0.000	0.000
445	A	456	HOH	0	-0.001	0.037	14.830	0.005	0.005	0.000	0.000	0.000	0.000
446	A	457	HOH	0	-0.055	-0.035	29.549	0.001	0.001	0.000	0.000	0.000	0.000
447	A	458	HOH	0	0.018	0.003	29.929	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	459	HOH	0	0.033	0.023	28.702	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	460	HOH	0	0.026	0.027	26.074	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	461	HOH	0	-0.047	-0.031	22.408	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	462	HOH	0	-0.063	-0.049	9.648	0.065	0.065	0.000	0.000	0.000	0.000
452	A	464	HOH	0	-0.004	-0.017	25.204	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	465	HOH	0	-0.012	-0.001	23.841	0.004	0.004	0.000	0.000	0.000	0.000
454	A	466	HOH	0	0.018	0.011	17.728	-0.003	-0.003	0.000	0.000	0.000	0.000
455	A	467	HOH	0	0.008	0.008	32.093	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	468	HOH	0	0.006	-0.005	26.448	0.002	0.002	0.000	0.000	0.000	0.000
457	A	469	HOH	0	-0.021	-0.016	29.907	0.000	0.000	0.000	0.000	0.000	0.000
458	A	470	HOH	0	-0.014	-0.016	31.235	0.001	0.001	0.000	0.000	0.000	0.000
459	A	471	HOH	0	0.003	0.007	21.625	-0.003	-0.003	0.000	0.000	0.000	0.000
460	A	472	HOH	0	0.040	0.038	37.657	0.000	0.000	0.000	0.000	0.000	0.000
461	A	473	HOH	0	0.002	-0.010	23.402	0.000	0.000	0.000	0.000	0.000	0.000
462	A	474	HOH	0	0.004	-0.015	9.429	-0.096	-0.096	0.000	0.000	0.000	0.000
463	A	475	HOH	0	0.001	0.000	23.155	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	476	HOH	0	-0.010	-0.017	13.812	-0.028	-0.028	0.000	0.000	0.000	0.000
465	A	477	HOH	0	-0.051	-0.032	20.561	0.000	0.000	0.000	0.000	0.000	0.000
466	A	478	HOH	0	-0.032	-0.022	33.109	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	479	HOH	0	-0.008	-0.018	35.182	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	480	HOH	0	-0.067	-0.048	38.190	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	481	HOH	0	0.011	0.006	8.126	-0.086	-0.086	0.000	0.000	0.000	0.000
470	A	484	HOH	0	0.022	0.020	33.511	0.000	0.000	0.000	0.000	0.000	0.000
471	A	485	HOH	0	-0.033	-0.052	1.508	-2.420	-26.971	36.317	-9.392	-2.374	0.023
472	A	486	HOH	0	-0.024	-0.030	1.880	-9.791	-17.737	14.800	-4.529	-2.326	0.026
473	A	487	HOH	0	-0.041	-0.028	28.308	0.002	0.002	0.000	0.000	0.000	0.000
474	A	488	HOH	0	0.011	-0.003	19.092	-0.007	-0.007	0.000	0.000	0.000	0.000
475	A	489	HOH	0	-0.026	-0.017	32.661	0.000	0.000	0.000	0.000	0.000	0.000
476	A	490	HOH	0	-0.002	-0.011	32.821	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	491	HOH	0	0.010	0.008	19.484	-0.006	-0.006	0.000	0.000	0.000	0.000
478	A	492	HOH	0	0.018	0.010	26.875	0.002	0.002	0.000	0.000	0.000	0.000
479	A	493	HOH	0	0.064	0.052	24.746	0.003	0.003	0.000	0.000	0.000	0.000
480	A	494	HOH	0	0.004	0.011	17.636	0.018	0.018	0.000	0.000	0.000	0.000
481	A	495	HOH	0	-0.021	-0.018	27.959	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	496	HOH	0	-0.046	-0.034	15.273	0.018	0.018	0.000	0.000	0.000	0.000
483	A	497	HOH	0	-0.052	-0.038	30.252	0.000	0.000	0.000	0.000	0.000	0.000
484	A	498	HOH	0	-0.012	-0.014	23.266	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	499	HOH	0	0.026	0.017	25.495	-0.003	-0.003	0.000	0.000	0.000	0.000
486	A	501	HOH	0	0.001	-0.002	29.211	0.001	0.001	0.000	0.000	0.000	0.000
487	A	502	HOH	0	-0.043	-0.033	30.796	0.001	0.001	0.000	0.000	0.000	0.000
488	A	503	HOH	0	-0.024	-0.009	19.466	0.000	0.000	0.000	0.000	0.000	0.000
489	A	507	HOH	0	-0.014	-0.007	23.816	-0.003	-0.003	0.000	0.000	0.000	0.000
490	A	508	HOH	0	-0.063	-0.047	38.443	0.000	0.000	0.000	0.000	0.000	0.000
491	A	509	HOH	0	-0.024	-0.025	24.511	0.004	0.004	0.000	0.000	0.000	0.000
492	A	510	HOH	0	-0.012	-0.017	12.853	0.008	0.008	0.000	0.000	0.000	0.000
493	A	511	HOH	0	-0.036	-0.026	8.679	0.126	0.126	0.000	0.000	0.000	0.000
494	A	512	HOH	0	-0.040	-0.017	26.149	-0.002	-0.002	0.000	0.000	0.000	0.000
495	A	513	HOH	0	0.002	-0.020	29.133	-0.002	-0.002	0.000	0.000	0.000	0.000
496	A	514	HOH	0	-0.053	-0.026	9.645	-0.013	-0.013	0.000	0.000	0.000	0.000
497	A	516	HOH	0	-0.043	-0.048	36.800	0.000	0.000	0.000	0.000	0.000	0.000
498	A	517	HOH	0	0.027	0.014	34.074	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	518	HOH	0	-0.044	-0.026	10.917	-0.024	-0.024	0.000	0.000	0.000	0.000
500	A	520	HOH	0	-0.023	-0.016	4.653	-0.357	-0.309	-0.001	-0.007	-0.040	0.000
501	A	521	HOH	0	0.039	0.024	28.401	0.001	0.001	0.000	0.000	0.000	0.000
502	A	522	HOH	0	-0.024	-0.018	26.643	-0.002	-0.002	0.000	0.000	0.000	0.000
503	A	523	HOH	0	-0.026	-0.026	17.482	-0.015	-0.015	0.000	0.000	0.000	0.000
504	A	524	HOH	0	-0.019	-0.033	10.365	0.016	0.016	0.000	0.000	0.000	0.000
505	A	525	HOH	0	-0.031	-0.029	38.158	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	526	HOH	0	-0.010	-0.006	11.014	0.025	0.025	0.000	0.000	0.000	0.000
507	A	528	HOH	0	-0.006	-0.013	29.102	0.002	0.002	0.000	0.000	0.000	0.000
508	A	529	HOH	0	0.002	0.014	29.320	0.002	0.002	0.000	0.000	0.000	0.000
509	A	530	HOH	0	-0.039	-0.021	39.115	0.000	0.000	0.000	0.000	0.000	0.000
510	A	531	HOH	0	0.002	-0.012	30.594	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	532	HOH	0	-0.018	-0.012	15.863	0.016	0.016	0.000	0.000	0.000	0.000
512	A	533	HOH	0	0.019	0.014	36.813	0.001	0.001	0.000	0.000	0.000	0.000
513	A	534	HOH	0	-0.023	-0.024	18.732	-0.005	-0.005	0.000	0.000	0.000	0.000
514	A	536	HOH	0	-0.050	-0.054	17.053	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	537	HOH	0	0.040	0.052	15.666	0.021	0.021	0.000	0.000	0.000	0.000
516	A	538	HOH	0	-0.006	-0.007	30.878	0.000	0.000	0.000	0.000	0.000	0.000
517	A	539	HOH	0	-0.017	-0.024	33.519	0.002	0.002	0.000	0.000	0.000	0.000
518	A	541	HOH	0	-0.027	-0.014	28.665	0.001	0.001	0.000	0.000	0.000	0.000
519	A	542	HOH	0	-0.015	-0.022	30.098	0.002	0.002	0.000	0.000	0.000	0.000
520	A	543	HOH	0	-0.002	-0.013	17.073	0.018	0.018	0.000	0.000	0.000	0.000
521	A	544	HOH	0	-0.056	-0.033	33.962	0.001	0.001	0.000	0.000	0.000	0.000
522	A	547	HOH	0	0.016	0.012	31.358	0.001	0.001	0.000	0.000	0.000	0.000
523	A	549	HOH	0	0.038	0.021	11.477	0.014	0.014	0.000	0.000	0.000	0.000
524	A	550	HOH	0	-0.029	-0.030	27.503	-0.003	-0.003	0.000	0.000	0.000	0.000
525	A	551	HOH	0	0.001	-0.013	14.545	-0.012	-0.012	0.000	0.000	0.000	0.000
526	A	552	HOH	0	0.036	0.025	24.606	0.002	0.002	0.000	0.000	0.000	0.000
527	A	554	HOH	0	0.036	0.017	19.346	0.002	0.002	0.000	0.000	0.000	0.000
528	A	555	HOH	0	0.003	0.008	23.557	0.002	0.002	0.000	0.000	0.000	0.000
529	A	556	HOH	0	-0.012	-0.012	37.528	0.001	0.001	0.000	0.000	0.000	0.000
530	A	558	HOH	0	-0.019	-0.011	21.137	0.007	0.007	0.000	0.000	0.000	0.000
531	A	560	HOH	0	-0.038	-0.023	15.582	0.022	0.022	0.000	0.000	0.000	0.000
532	A	561	HOH	0	-0.007	0.013	22.977	0.003	0.003	0.000	0.000	0.000	0.000
533	A	563	HOH	0	-0.052	-0.048	29.260	0.001	0.001	0.000	0.000	0.000	0.000
534	A	564	HOH	0	0.010	0.010	39.259	0.000	0.000	0.000	0.000	0.000	0.000
535	A	565	HOH	0	-0.034	-0.025	11.720	0.007	0.007	0.000	0.000	0.000	0.000
536	A	566	HOH	0	0.031	0.017	10.988	-0.013	-0.013	0.000	0.000	0.000	0.000
537	A	567	HOH	0	0.011	-0.005	21.573	0.003	0.003	0.000	0.000	0.000	0.000
538	A	568	HOH	0	-0.037	-0.028	16.839	0.016	0.016	0.000	0.000	0.000	0.000
539	A	569	HOH	0	-0.033	-0.017	38.058	0.001	0.001	0.000	0.000	0.000	0.000
540	A	570	HOH	0	-0.012	-0.022	32.861	0.000	0.000	0.000	0.000	0.000	0.000
541	A	571	HOH	0	-0.013	-0.012	35.503	0.000	0.000	0.000	0.000	0.000	0.000
542	A	572	HOH	0	-0.030	-0.021	14.359	0.016	0.016	0.000	0.000	0.000	0.000
543	A	573	HOH	0	0.040	0.029	1.804	-10.440	-14.481	9.518	-3.308	-2.169	-0.033
544	A	575	HOH	0	0.013	0.020	31.835	0.000	0.000	0.000	0.000	0.000	0.000
545	A	576	HOH	0	-0.060	-0.037	22.416	0.000	0.000	0.000	0.000	0.000	0.000
546	A	577	HOH	0	-0.035	-0.028	21.845	-0.005	-0.005	0.000	0.000	0.000	0.000
547	A	578	HOH	0	-0.002	0.008	24.459	-0.007	-0.007	0.000	0.000	0.000	0.000
548	A	579	HOH	0	-0.068	-0.060	32.129	0.000	0.000	0.000	0.000	0.000	0.000
549	A	580	HOH	0	-0.016	-0.023	7.761	0.042	0.042	0.000	0.000	0.000	0.000
550	A	581	HOH	0	-0.019	-0.015	36.993	0.001	0.001	0.000	0.000	0.000	0.000
551	A	582	HOH	0	-0.006	-0.015	31.655	0.001	0.001	0.000	0.000	0.000	0.000
552	A	583	HOH	0	0.001	-0.007	27.506	-0.001	-0.001	0.000	0.000	0.000	0.000
553	A	588	HOH	0	0.019	0.020	1.872	-5.418	-8.712	10.555	-3.964	-3.297	-0.026
554	A	589	HOH	0	-0.028	-0.023	36.164	-0.001	-0.001	0.000	0.000	0.000	0.000
555	A	590	HOH	0	-0.023	-0.034	20.692	0.003	0.003	0.000	0.000	0.000	0.000
556	A	591	HOH	0	-0.052	-0.034	27.751	-0.001	-0.001	0.000	0.000	0.000	0.000
557	A	592	HOH	0	-0.022	-0.011	31.453	0.002	0.002	0.000	0.000	0.000	0.000
558	A	593	HOH	0	-0.067	-0.044	10.845	0.015	0.015	0.000	0.000	0.000	0.000
559	A	594	HOH	0	-0.037	-0.033	5.847	-0.030	-0.030	0.000	0.000	0.000	0.000
560	A	595	HOH	0	-0.021	-0.025	5.237	0.245	0.245	0.000	0.000	0.000	0.000
561	A	597	HOH	0	-0.019	-0.008	33.470	-0.001	-0.001	0.000	0.000	0.000	0.000
562	A	598	HOH	0	-0.042	-0.025	22.740	-0.002	-0.002	0.000	0.000	0.000	0.000
563	A	599	HOH	0	-0.058	-0.046	30.155	-0.003	-0.003	0.000	0.000	0.000	0.000
564	A	600	HOH	0	-0.040	-0.023	26.418	0.001	0.001	0.000	0.000	0.000	0.000
565	A	601	HOH	0	0.030	0.017	24.958	-0.003	-0.003	0.000	0.000	0.000	0.000
566	A	602	HOH	0	-0.024	-0.039	27.651	-0.001	-0.001	0.000	0.000	0.000	0.000
567	A	605	HOH	0	-0.036	-0.037	35.144	0.001	0.001	0.000	0.000	0.000	0.000
568	A	607	HOH	0	0.006	-0.004	26.212	-0.001	-0.001	0.000	0.000	0.000	0.000
569	A	609	HOH	0	-0.033	-0.024	36.156	0.001	0.001	0.000	0.000	0.000	0.000
570	A	610	HOH	0	0.018	-0.005	25.203	-0.003	-0.003	0.000	0.000	0.000	0.000
571	A	611	HOH	0	-0.010	-0.014	25.907	-0.003	-0.003	0.000	0.000	0.000	0.000
572	A	612	HOH	0	0.018	0.015	5.443	-0.304	-0.304	0.000	0.000	0.000	0.000
573	A	613	HOH	0	-0.026	-0.025	34.861	0.000	0.000	0.000	0.000	0.000	0.000
574	A	614	HOH	0	0.013	0.007	16.263	0.015	0.015	0.000	0.000	0.000	0.000
575	A	615	HOH	0	-0.016	-0.019	27.677	0.002	0.002	0.000	0.000	0.000	0.000
576	A	616	HOH	0	0.034	0.023	30.946	0.000	0.000	0.000	0.000	0.000	0.000
577	A	617	HOH	0	0.007	0.003	34.155	0.001	0.001	0.000	0.000	0.000	0.000
578	A	618	HOH	0	0.007	-0.003	29.368	0.001	0.001	0.000	0.000	0.000	0.000
579	A	620	HOH	0	0.000	-0.023	14.727	0.010	0.010	0.000	0.000	0.000	0.000
580	A	621	HOH	0	-0.039	-0.011	29.368	0.002	0.002	0.000	0.000	0.000	0.000
581	A	622	HOH	0	0.003	-0.005	20.697	0.012	0.012	0.000	0.000	0.000	0.000
582	A	623	HOH	0	-0.032	-0.022	23.826	0.004	0.004	0.000	0.000	0.000	0.000
583	A	624	HOH	0	-0.051	-0.027	29.422	0.002	0.002	0.000	0.000	0.000	0.000
584	A	625	HOH	0	0.019	0.011	33.070	-0.002	-0.002	0.000	0.000	0.000	0.000
585	A	626	HOH	0	-0.017	0.025	24.544	0.002	0.002	0.000	0.000	0.000	0.000
586	A	627	HOH	0	0.043	0.037	17.776	-0.005	-0.005	0.000	0.000	0.000	0.000
587	A	632	HOH	0	0.003	0.003	28.784	0.001	0.001	0.000	0.000	0.000	0.000
588	A	634	HOH	0	0.040	0.042	35.116	0.001	0.001	0.000	0.000	0.000	0.000
589	A	635	HOH	0	0.000	0.006	36.101	0.001	0.001	0.000	0.000	0.000	0.000
590	A	636	HOH	0	0.001	0.021	12.767	0.027	0.027	0.000	0.000	0.000	0.000
591	A	637	HOH	0	-0.035	-0.027	28.375	0.002	0.002	0.000	0.000	0.000	0.000
592	A	638	HOH	0	-0.033	-0.022	44.329	0.000	0.000	0.000	0.000	0.000	0.000
593	A	639	HOH	0	-0.062	-0.048	21.982	0.003	0.003	0.000	0.000	0.000	0.000
594	A	640	HOH	0	-0.010	-0.016	36.366	0.002	0.002	0.000	0.000	0.000	0.000
595	A	641	HOH	0	0.015	0.025	6.187	0.106	0.106	0.000	0.000	0.000	0.000
596	A	642	HOH	0	0.015	-0.027	27.297	-0.002	-0.002	0.000	0.000	0.000	0.000
597	A	643	HOH	0	-0.029	-0.023	31.012	0.000	0.000	0.000	0.000	0.000	0.000
598	A	644	HOH	0	-0.023	-0.017	28.680	-0.001	-0.001	0.000	0.000	0.000	0.000
599	A	645	HOH	0	0.017	0.012	28.228	0.001	0.001	0.000	0.000	0.000	0.000
600	A	646	HOH	0	-0.057	-0.034	33.012	0.001	0.001	0.000	0.000	0.000	0.000
601	A	647	HOH	0	-0.019	-0.017	12.018	-0.015	-0.015	0.000	0.000	0.000	0.000
602	A	650	HOH	0	-0.013	-0.018	36.649	0.000	0.000	0.000	0.000	0.000	0.000
603	A	652	HOH	0	-0.075	-0.064	29.663	-0.002	-0.002	0.000	0.000	0.000	0.000
604	A	654	HOH	0	-0.022	-0.034	32.445	0.001	0.001	0.000	0.000	0.000	0.000
605	A	655	HOH	0	-0.035	-0.026	10.277	-0.019	-0.019	0.000	0.000	0.000	0.000
606	A	656	HOH	0	-0.050	-0.054	34.938	0.000	0.000	0.000	0.000	0.000	0.000
607	A	657	HOH	0	-0.038	-0.021	30.531	0.001	0.001	0.000	0.000	0.000	0.000
608	A	659	HOH	0	0.002	0.005	6.077	0.028	0.028	0.000	0.000	0.000	0.000
609	A	665	HOH	0	-0.020	-0.022	21.519	0.001	0.001	0.000	0.000	0.000	0.000
610	A	666	HOH	0	-0.013	-0.009	10.326	-0.051	-0.051	0.000	0.000	0.000	0.000
611	A	671	HOH	0	-0.068	-0.049	16.488	0.004	0.004	0.000	0.000	0.000	0.000
612	A	674	HOH	0	-0.017	-0.005	2.420	0.025	1.065	0.892	-1.069	-0.863	-0.008
613	A	676	HOH	0	0.024	0.022	32.145	-0.001	-0.001	0.000	0.000	0.000	0.000
614	A	685	HOH	0	-0.045	-0.029	9.517	-0.058	-0.058	0.000	0.000	0.000	0.000
615	A	688	HOH	0	0.015	0.017	30.073	0.002	0.002	0.000	0.000	0.000	0.000
616	A	695	HOH	0	-0.012	-0.001	26.987	0.000	0.000	0.000	0.000	0.000	0.000
617	A	697	HOH	0	-0.022	-0.018	32.332	0.001	0.001	0.000	0.000	0.000	0.000
618	A	698	HOH	0	0.001	0.009	36.174	0.001	0.001	0.000	0.000	0.000	0.000
619	A	700	HOH	0	0.039	0.032	14.069	0.013	0.013	0.000	0.000	0.000	0.000
620	A	701	HOH	0	-0.028	-0.022	15.731	-0.003	-0.003	0.000	0.000	0.000	0.000
621	A	703	HOH	0	-0.034	-0.042	7.904	-0.103	-0.103	0.000	0.000	0.000	0.000
622	A	704	HOH	0	-0.033	-0.024	2.529	0.321	1.229	0.632	-0.610	-0.930	-0.003
623	A	709	HOH	0	-0.026	-0.033	17.203	0.006	0.006	0.000	0.000	0.000	0.000
624	A	711	HOH	0	-0.046	-0.040	29.176	0.000	0.000	0.000	0.000	0.000	0.000
625	A	713	HOH	0	-0.022	-0.012	10.707	0.015	0.015	0.000	0.000	0.000	0.000
626	A	715	HOH	0	0.031	0.020	29.676	0.002	0.002	0.000	0.000	0.000	0.000
627	A	717	HOH	0	0.038	0.019	23.535	-0.001	-0.001	0.000	0.000	0.000	0.000
628	A	719	HOH	0	-0.014	-0.018	29.293	0.000	0.000	0.000	0.000	0.000	0.000
629	A	720	HOH	0	-0.025	-0.015	33.762	0.001	0.001	0.000	0.000	0.000	0.000
630	A	721	HOH	0	-0.019	-0.023	24.209	0.000	0.000	0.000	0.000	0.000	0.000
631	A	728	HOH	0	-0.007	-0.012	18.981	0.009	0.009	0.000	0.000	0.000	0.000
632	A	731	HOH	0	0.017	0.005	29.601	0.000	0.000	0.000	0.000	0.000	0.000
633	A	732	HOH	0	-0.005	-0.003	30.255	-0.001	-0.001	0.000	0.000	0.000	0.000
634	A	733	HOH	0	0.007	0.008	25.616	-0.002	-0.002	0.000	0.000	0.000	0.000
635	A	734	HOH	0	0.019	0.012	32.751	0.000	0.000	0.000	0.000	0.000	0.000
636	A	735	HOH	0	-0.070	-0.054	15.894	-0.004	-0.004	0.000	0.000	0.000	0.000
637	A	741	HOH	0	-0.052	-0.041	12.323	-0.016	-0.016	0.000	0.000	0.000	0.000
638	A	747	HOH	0	-0.052	-0.029	25.886	0.002	0.002	0.000	0.000	0.000	0.000
639	A	749	HOH	0	-0.040	-0.029	24.496	-0.002	-0.002	0.000	0.000	0.000	0.000
640	A	750	HOH	0	-0.042	-0.028	37.905	0.000	0.000	0.000	0.000	0.000	0.000
641	A	752	HOH	0	-0.013	0.001	18.697	0.010	0.010	0.000	0.000	0.000	0.000
642	A	756	HOH	0	0.022	0.013	29.641	-0.001	-0.001	0.000	0.000	0.000	0.000
643	A	757	HOH	0	-0.050	-0.029	36.030	0.001	0.001	0.000	0.000	0.000	0.000
644	A	766	HOH	0	-0.016	-0.009	30.076	0.000	0.000	0.000	0.000	0.000	0.000
645	A	768	HOH	0	-0.020	-0.020	32.088	-0.001	-0.001	0.000	0.000	0.000	0.000
646	A	769	HOH	0	-0.011	-0.008	16.369	0.004	0.004	0.000	0.000	0.000	0.000
647	A	770	HOH	0	0.034	0.021	9.698	-0.082	-0.082	0.000	0.000	0.000	0.000
648	A	772	HOH	0	-0.027	-0.014	19.834	0.009	0.009	0.000	0.000	0.000	0.000
649	A	776	HOH	0	-0.034	-0.018	28.045	-0.004	-0.004	0.000	0.000	0.000	0.000
650	A	781	HOH	0	-0.048	-0.033	17.519	0.005	0.005	0.000	0.000	0.000	0.000
651	A	782	HOH	0	0.023	0.012	34.114	0.000	0.000	0.000	0.000	0.000	0.000
652	A	783	HOH	0	0.009	0.012	37.623	0.000	0.000	0.000	0.000	0.000	0.000
653	A	785	HOH	0	-0.003	0.001	39.112	0.001	0.001	0.000	0.000	0.000	0.000
654	A	790	HOH	0	-0.034	-0.030	5.382	-0.145	-0.145	0.000	0.000	0.000	0.000
655	A	791	HOH	0	0.027	0.035	32.027	0.001	0.001	0.000	0.000	0.000	0.000
656	A	792	HOH	0	-0.047	-0.030	26.446	0.001	0.001	0.000	0.000	0.000	0.000
657	A	796	HOH	0	0.035	0.020	31.626	0.001	0.001	0.000	0.000	0.000	0.000
658	A	797	HOH	0	-0.028	-0.014	26.930	-0.004	-0.004	0.000	0.000	0.000	0.000
659	A	799	HOH	0	-0.041	-0.029	32.322	0.000	0.000	0.000	0.000	0.000	0.000
660	A	808	HOH	0	-0.001	0.008	32.899	-0.001	-0.001	0.000	0.000	0.000	0.000
661	A	809	HOH	0	-0.043	-0.024	34.313	0.001	0.001	0.000	0.000	0.000	0.000
662	A	813	HOH	0	0.016	0.008	25.515	0.001	0.001	0.000	0.000	0.000	0.000
663	A	814	HOH	0	0.022	0.018	37.705	0.001	0.001	0.000	0.000	0.000	0.000
664	A	815	HOH	0	-0.051	-0.038	26.232	-0.003	-0.003	0.000	0.000	0.000	0.000
665	A	816	HOH	0	-0.012	-0.006	25.546	-0.001	-0.001	0.000	0.000	0.000	0.000
666	A	817	HOH	0	-0.044	-0.025	16.851	-0.007	-0.007	0.000	0.000	0.000	0.000
667	A	822	HOH	0	-0.044	-0.029	34.257	0.001	0.001	0.000	0.000	0.000	0.000
668	A	824	HOH	0	-0.030	-0.041	31.352	-0.001	-0.001	0.000	0.000	0.000	0.000
669	A	828	HOH	0	-0.126	-0.107	30.108	0.000	0.000	0.000	0.000	0.000	0.000
670	A	830	HOH	0	-0.032	-0.020	8.125	-0.066	-0.066	0.000	0.000	0.000	0.000
671	A	833	HOH	0	-0.015	-0.011	25.908	-0.001	-0.001	0.000	0.000	0.000	0.000
672	A	834	HOH	0	-0.040	-0.038	3.301	0.525	0.852	0.003	-0.184	-0.145	0.000
673	A	836	HOH	0	0.017	0.006	32.460	0.001	0.001	0.000	0.000	0.000	0.000
674	A	844	HOH	0	-0.032	-0.026	33.735	0.000	0.000	0.000	0.000	0.000	0.000
675	A	845	HOH	0	0.036	0.025	36.251	-0.001	-0.001	0.000	0.000	0.000	0.000
676	A	849	HOH	0	-0.057	-0.048	30.743	-0.001	-0.001	0.000	0.000	0.000	0.000
677	A	850	HOH	0	-0.058	-0.036	44.777	0.001	0.001	0.000	0.000	0.000	0.000
678	A	853	HOH	0	-0.036	-0.025	29.109	0.000	0.000	0.000	0.000	0.000	0.000
679	A	854	HOH	0	-0.008	-0.018	29.073	0.000	0.000	0.000	0.000	0.000	0.000
680	A	858	HOH	0	-0.036	-0.021	24.893	-0.001	-0.001	0.000	0.000	0.000	0.000
681	A	866	HOH	0	-0.024	-0.035	18.317	-0.008	-0.008	0.000	0.000	0.000	0.000
682	A	872	HOH	0	-0.005	-0.007	23.695	-0.001	-0.001	0.000	0.000	0.000	0.000
683	A	876	HOH	0	0.026	0.014	12.829	0.013	0.013	0.000	0.000	0.000	0.000
684	A	880	HOH	0	-0.048	-0.023	25.363	0.001	0.001	0.000	0.000	0.000	0.000
685	A	884	HOH	0	-0.022	-0.014	31.533	0.000	0.000	0.000	0.000	0.000	0.000
686	A	892	HOH	0	0.041	0.043	33.259	0.001	0.001	0.000	0.000	0.000	0.000
687	A	893	HOH	0	-0.022	-0.017	29.844	0.000	0.000	0.000	0.000	0.000	0.000
688	A	896	HOH	0	-0.074	-0.060	28.927	0.001	0.001	0.000	0.000	0.000	0.000
689	A	897	HOH	0	-0.062	-0.042	23.620	0.001	0.001	0.000	0.000	0.000	0.000
690	A	899	HOH	0	-0.016	-0.018	37.012	0.000	0.000	0.000	0.000	0.000	0.000
691	A	900	HOH	0	-0.038	-0.034	15.945	0.012	0.012	0.000	0.000	0.000	0.000
692	A	901	HOH	0	0.026	0.016	31.975	-0.002	-0.002	0.000	0.000	0.000	0.000
693	A	905	HOH	0	-0.057	-0.034	25.135	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:TYR)