FMO DATABASE

FMODB ID: P76RK

Calculation Name: 1IKP-A-Xray25

Preferred Name:

Target Type:

Ligand Name: chloride ion

ligand 3-letter code: CL

PDB ID: 1IKP

Chain ID: A

ChEMBL ID:

UniProt ID: P11439

Base Structure: X-ray

Registration Date: 2018-07-25

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	973
LigandCharge	CL-=-1,NA+=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-15680024.394578
FMO2-HF: Nuclear repulsion	15420629.283807
FMO2-HF: Total energy	-259395.110771
FMO2-MP2: Total energy	-260144.016106

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:ACE)

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

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.
0.985	1.856	-0.012	-0.382	-0.477	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.026

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].
3	A	3	GLU	-1	-0.884	-0.939	3.841	0.150	1.021	-0.012	-0.382	-0.477
4	A	4	ALA	0	0.010	0.010	6.194	0.433	0.433	0.000	0.000	0.000
5	A	5	PHE	0	-0.014	-0.014	5.238	0.074	0.074	0.000	0.000	0.000
6	A	6	ASP	-1	-0.830	-0.889	7.303	0.112	0.112	0.000	0.000	0.000
7	A	7	LEU	0	0.034	-0.007	10.119	0.053	0.053	0.000	0.000	0.000
8	A	8	TRP	0	-0.006	-0.029	13.068	0.016	0.016	0.000	0.000	0.000
9	A	9	ASN	0	-0.049	-0.040	12.232	-0.013	-0.013	0.000	0.000	0.000
10	A	10	GLU	-1	-0.893	-0.941	7.645	0.859	0.859	0.000	0.000	0.000
11	A	15	CYS	0	-0.070	0.011	10.974	0.041	0.041	0.000	0.000	0.000
12	A	12	ALA	0	0.026	0.036	14.539	-0.040	-0.040	0.000	0.000	0.000
13	A	13	LYS	1	0.905	0.955	16.882	-0.244	-0.244	0.000	0.000	0.000
14	A	14	ALA	0	0.056	0.008	16.123	-0.032	-0.032	0.000	0.000	0.000
15	A	16	VAL	0	0.041	0.012	11.195	-0.069	-0.069	0.000	0.000	0.000
16	A	17	LEU	0	-0.020	-0.013	8.581	0.090	0.090	0.000	0.000	0.000
17	A	18	ASP	-1	-0.846	-0.925	7.497	-0.210	-0.210	0.000	0.000	0.000
18	A	19	LEU	0	-0.017	-0.019	9.094	-0.116	-0.116	0.000	0.000	0.000
19	A	20	LYS	1	0.870	0.940	9.817	0.180	0.180	0.000	0.000	0.000
20	A	21	ASP	-1	-0.911	-0.942	8.958	-0.585	-0.585	0.000	0.000	0.000
21	A	22	GLY	0	-0.040	-0.009	11.260	-0.058	-0.058	0.000	0.000	0.000
22	A	23	VAL	0	-0.056	-0.034	11.526	0.011	0.011	0.000	0.000	0.000
23	A	24	ARG	1	0.841	0.926	5.299	0.168	0.168	0.000	0.000	0.000
24	A	25	SER	0	0.003	-0.012	9.694	0.098	0.098	0.000	0.000	0.000
25	A	26	SER	0	0.037	0.033	9.806	0.004	0.004	0.000	0.000	0.000
26	A	27	ARG	1	0.905	0.963	11.916	0.136	0.136	0.000	0.000	0.000
27	A	28	MET	0	-0.019	0.014	14.423	0.040	0.040	0.000	0.000	0.000
28	A	29	SER	0	0.011	0.000	17.300	-0.013	-0.013	0.000	0.000	0.000
29	A	30	VAL	0	-0.034	-0.013	19.194	0.017	0.017	0.000	0.000	0.000
30	A	31	ASP	-1	-0.848	-0.926	22.575	0.021	0.021	0.000	0.000	0.000
31	A	32	PRO	0	0.033	0.013	24.664	-0.002	-0.002	0.000	0.000	0.000
32	A	33	ALA	0	0.016	0.008	27.225	-0.002	-0.002	0.000	0.000	0.000
33	A	34	ILE	0	-0.072	-0.033	26.225	0.000	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.012	0.001	28.513	-0.001	-0.001	0.000	0.000	0.000
35	A	36	ASP	-1	-0.933	-0.952	30.319	-0.008	-0.008	0.000	0.000	0.000
36	A	37	THR	0	-0.026	0.001	32.870	0.002	0.002	0.000	0.000	0.000
37	A	38	ASN	0	-0.036	-0.021	35.127	-0.004	-0.004	0.000	0.000	0.000
38	A	39	GLY	0	-0.020	-0.001	37.894	-0.001	-0.001	0.000	0.000	0.000
39	A	40	GLN	0	-0.059	-0.048	37.231	-0.002	-0.002	0.000	0.000	0.000
40	A	41	GLY	0	0.068	0.014	34.348	0.003	0.003	0.000	0.000	0.000
41	A	42	VAL	0	-0.029	-0.010	31.560	-0.004	-0.004	0.000	0.000	0.000
42	A	43	LEU	0	0.015	0.017	26.295	0.005	0.005	0.000	0.000	0.000
43	A	44	HIS	0	-0.006	-0.002	27.460	-0.004	-0.004	0.000	0.000	0.000
44	A	45	TYR	0	0.009	0.012	21.650	0.008	0.008	0.000	0.000	0.000
45	A	46	SER	0	0.001	-0.014	23.007	-0.004	-0.004	0.000	0.000	0.000
46	A	47	MET	0	0.021	0.015	18.208	0.011	0.011	0.000	0.000	0.000
47	A	48	VAL	0	-0.016	0.012	20.854	-0.016	-0.016	0.000	0.000	0.000
48	A	49	LEU	0	-0.005	0.000	18.449	0.013	0.013	0.000	0.000	0.000
49	A	50	GLU	-1	-0.800	-0.876	19.317	0.112	0.112	0.000	0.000	0.000
50	A	51	GLY	0	0.050	0.023	19.822	-0.013	-0.013	0.000	0.000	0.000
51	A	52	GLY	0	0.094	0.038	18.078	0.007	0.007	0.000	0.000	0.000
52	A	53	ASN	0	-0.052	-0.021	19.252	-0.024	-0.024	0.000	0.000	0.000
53	A	54	ASP	-1	-0.627	-0.759	21.153	-0.011	-0.011	0.000	0.000	0.000
54	A	55	ALA	0	0.128	0.018	20.746	-0.004	-0.004	0.000	0.000	0.000
55	A	56	LEU	0	0.005	0.062	17.396	-0.012	-0.012	0.000	0.000	0.000
56	A	57	LYS	1	0.894	0.944	19.278	0.094	0.094	0.000	0.000	0.000
57	A	58	LEU	0	-0.010	0.009	17.520	-0.017	-0.017	0.000	0.000	0.000
58	A	59	ALA	0	0.027	0.006	18.835	0.006	0.006	0.000	0.000	0.000
59	A	60	ILE	0	0.047	0.045	18.967	-0.003	-0.003	0.000	0.000	0.000
60	A	61	ASP	-1	-0.718	-0.816	19.653	-0.086	-0.086	0.000	0.000	0.000
61	A	62	ASN	0	0.033	0.026	21.172	-0.013	-0.013	0.000	0.000	0.000
62	A	63	ALA	0	0.027	-0.022	24.148	0.006	0.006	0.000	0.000	0.000
63	A	64	LEU	0	0.052	0.037	24.489	0.008	0.008	0.000	0.000	0.000
64	A	65	SER	0	0.012	0.063	23.574	-0.009	-0.009	0.000	0.000	0.000
65	A	66	ILE	0	0.025	0.001	22.509	0.009	0.009	0.000	0.000	0.000
66	A	67	THR	0	-0.017	-0.005	23.025	-0.012	-0.012	0.000	0.000	0.000
67	A	68	SER	0	-0.019	-0.022	23.308	0.008	0.008	0.000	0.000	0.000
68	A	69	ASP	-1	-0.600	-0.768	24.079	-0.033	-0.033	0.000	0.000	0.000
69	A	70	GLY	0	0.043	-0.013	26.528	0.002	0.002	0.000	0.000	0.000
70	A	71	LEU	0	-0.035	0.027	27.946	0.005	0.005	0.000	0.000	0.000
71	A	72	THR	0	0.043	0.011	30.230	0.002	0.002	0.000	0.000	0.000
72	A	73	ILE	0	0.017	0.017	26.447	-0.002	-0.002	0.000	0.000	0.000
73	A	74	ARG	1	0.852	0.939	28.137	0.048	0.048	0.000	0.000	0.000
74	A	75	LEU	0	0.024	0.005	27.452	-0.003	-0.003	0.000	0.000	0.000
75	A	76	GLU	-1	-0.819	-0.907	28.239	-0.060	-0.060	0.000	0.000	0.000
76	A	77	GLY	0	0.050	0.006	28.109	-0.004	-0.004	0.000	0.000	0.000
77	A	78	GLY	0	0.062	0.030	29.450	0.003	0.003	0.000	0.000	0.000
78	A	79	VAL	0	-0.006	0.002	30.378	-0.006	-0.006	0.000	0.000	0.000
79	A	80	GLU	-1	-0.887	-0.900	32.241	-0.038	-0.038	0.000	0.000	0.000
80	A	81	PRO	0	0.059	0.033	33.574	-0.001	-0.001	0.000	0.000	0.000
81	A	82	ASN	0	-0.013	0.016	34.628	-0.005	-0.005	0.000	0.000	0.000
82	A	83	LYS	1	0.915	0.949	37.260	0.032	0.032	0.000	0.000	0.000
83	A	84	PRO	0	-0.015	0.013	32.194	0.002	0.002	0.000	0.000	0.000
84	A	85	VAL	0	0.027	0.021	33.468	0.003	0.003	0.000	0.000	0.000
85	A	86	ARG	1	0.859	0.916	32.248	0.044	0.044	0.000	0.000	0.000
86	A	87	TYR	0	0.025	0.003	32.844	0.003	0.003	0.000	0.000	0.000
87	A	88	SER	0	-0.054	-0.052	32.487	-0.003	-0.003	0.000	0.000	0.000
88	A	89	TYR	0	-0.007	-0.012	30.941	0.003	0.003	0.000	0.000	0.000
89	A	90	THR	0	0.017	0.013	32.356	-0.003	-0.003	0.000	0.000	0.000
90	A	91	ARG	1	0.750	0.875	26.891	-0.005	-0.005	0.000	0.000	0.000
91	A	92	GLN	0	-0.013	-0.025	32.779	-0.001	-0.001	0.000	0.000	0.000
92	A	93	ALA	0	0.012	0.027	32.200	0.002	0.002	0.000	0.000	0.000
93	A	94	ARG	1	0.972	0.989	29.381	-0.012	-0.012	0.000	0.000	0.000
94	A	95	GLY	0	0.036	0.022	26.741	0.003	0.003	0.000	0.000	0.000
95	A	96	SER	0	0.052	0.011	24.068	-0.006	-0.006	0.000	0.000	0.000
96	A	97	TRP	0	-0.004	0.007	23.537	-0.004	-0.004	0.000	0.000	0.000
97	A	98	SER	0	-0.022	-0.008	24.000	0.002	0.002	0.000	0.000	0.000
98	A	99	LEU	0	0.023	0.001	21.361	-0.008	-0.008	0.000	0.000	0.000
99	A	100	ASN	0	0.011	0.011	24.476	0.011	0.011	0.000	0.000	0.000
100	A	101	TRP	0	0.008	-0.008	20.356	-0.005	-0.005	0.000	0.000	0.000
101	A	102	LEU	0	-0.023	-0.003	27.320	0.005	0.005	0.000	0.000	0.000
102	A	103	VAL	0	0.029	0.006	26.624	-0.006	-0.006	0.000	0.000	0.000
103	A	104	PRO	0	-0.015	0.020	29.814	0.004	0.004	0.000	0.000	0.000
104	A	105	ILE	0	0.030	0.012	30.262	-0.003	-0.003	0.000	0.000	0.000
105	A	106	GLY	0	0.102	0.029	33.410	0.002	0.002	0.000	0.000	0.000
106	A	107	HIS	0	-0.027	-0.036	36.633	-0.002	-0.002	0.000	0.000	0.000
107	A	108	GLU	-1	-0.873	-0.919	39.171	-0.003	-0.003	0.000	0.000	0.000
108	A	109	LYS	1	0.790	0.924	33.101	0.010	0.010	0.000	0.000	0.000
109	A	110	PRO	0	0.036	0.022	37.046	-0.002	-0.002	0.000	0.000	0.000
110	A	111	SER	0	-0.051	-0.054	35.728	0.001	0.001	0.000	0.000	0.000
111	A	112	ASN	0	-0.021	-0.021	33.948	-0.002	-0.002	0.000	0.000	0.000
112	A	113	ILE	0	0.044	0.030	28.092	0.002	0.002	0.000	0.000	0.000
113	A	114	LYS	1	0.798	0.888	31.489	0.003	0.003	0.000	0.000	0.000
114	A	115	VAL	0	0.024	0.000	27.884	0.001	0.001	0.000	0.000	0.000
115	A	116	PHE	0	-0.038	-0.016	29.469	-0.001	-0.001	0.000	0.000	0.000
116	A	117	ILE	0	-0.001	-0.004	26.924	0.002	0.002	0.000	0.000	0.000
117	A	118	HIS	0	0.032	0.024	28.687	-0.003	-0.003	0.000	0.000	0.000
118	A	119	GLU	-1	-0.702	-0.808	28.665	0.012	0.012	0.000	0.000	0.000
119	A	120	LEU	0	0.004	0.005	26.065	0.001	0.001	0.000	0.000	0.000
120	A	121	ASN	0	0.041	0.035	29.718	0.003	0.003	0.000	0.000	0.000
121	A	122	ALA	0	0.020	-0.013	29.480	0.004	0.004	0.000	0.000	0.000
122	A	123	GLY	0	-0.044	-0.012	29.528	0.006	0.006	0.000	0.000	0.000
123	A	124	ASN	0	0.001	-0.004	26.451	-0.002	-0.002	0.000	0.000	0.000
124	A	125	GLN	0	0.042	0.034	29.386	-0.001	-0.001	0.000	0.000	0.000
125	A	126	LEU	0	-0.002	-0.006	31.777	-0.002	-0.002	0.000	0.000	0.000
126	A	127	SER	0	-0.001	0.019	33.002	-0.003	-0.003	0.000	0.000	0.000
127	A	128	HIS	0	-0.011	-0.028	33.835	-0.004	-0.004	0.000	0.000	0.000
128	A	129	MET	0	-0.014	0.052	33.381	0.001	0.001	0.000	0.000	0.000
129	A	130	SER	0	-0.035	0.000	32.685	-0.001	-0.001	0.000	0.000	0.000
130	A	131	PRO	0	-0.003	0.026	34.652	0.002	0.002	0.000	0.000	0.000
131	A	132	ILE	0	0.005	0.015	34.614	0.000	0.000	0.000	0.000	0.000
132	A	133	TYR	0	-0.013	-0.027	32.317	-0.001	-0.001	0.000	0.000	0.000
133	A	134	THR	0	0.027	-0.007	33.704	0.002	0.002	0.000	0.000	0.000
134	A	135	ILE	0	-0.017	0.006	29.912	-0.002	-0.002	0.000	0.000	0.000
135	A	136	GLU	-1	-0.685	-0.807	33.008	-0.019	-0.019	0.000	0.000	0.000
136	A	137	MET	0	-0.018	0.007	29.753	-0.006	-0.006	0.000	0.000	0.000
137	A	138	GLY	0	0.028	0.026	32.641	-0.004	-0.004	0.000	0.000	0.000
138	A	139	ASP	-1	-0.861	-0.954	33.180	-0.015	-0.015	0.000	0.000	0.000
139	A	140	GLU	-1	-0.936	-0.937	30.835	-0.029	-0.029	0.000	0.000	0.000
140	A	141	LEU	0	-0.020	-0.012	26.596	-0.002	-0.002	0.000	0.000	0.000
141	A	142	LEU	0	0.000	0.010	28.099	0.000	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.021	0.012	28.577	0.004	0.004	0.000	0.000	0.000
143	A	144	LYS	1	0.794	0.881	21.561	0.078	0.078	0.000	0.000	0.000
144	A	145	LEU	0	0.015	-0.006	24.040	0.000	0.000	0.000	0.000	0.000
145	A	146	ALA	0	-0.003	0.015	24.115	0.005	0.005	0.000	0.000	0.000
146	A	147	ARG	1	0.842	0.937	24.000	0.022	0.022	0.000	0.000	0.000
147	A	148	ASP	-1	-0.897	-0.954	18.906	-0.061	-0.061	0.000	0.000	0.000
148	A	149	ALA	0	0.008	0.021	19.645	-0.010	-0.010	0.000	0.000	0.000
149	A	150	THR	0	-0.020	-0.021	14.403	0.005	0.005	0.000	0.000	0.000
150	A	151	PHE	0	-0.009	-0.006	14.744	0.000	0.000	0.000	0.000	0.000
151	A	152	PHE	0	0.012	-0.009	14.320	-0.017	-0.017	0.000	0.000	0.000
152	A	153	VAL	0	0.031	0.012	13.129	0.038	0.038	0.000	0.000	0.000
153	A	154	ARG	1	0.837	0.895	13.780	0.114	0.114	0.000	0.000	0.000
154	A	155	ALA	0	0.044	0.020	15.725	0.034	0.034	0.000	0.000	0.000
155	A	156	HIS	0	-0.069	-0.043	17.439	-0.024	-0.024	0.000	0.000	0.000
156	A	157	GLU	-1	-0.813	-0.888	21.149	-0.050	-0.050	0.000	0.000	0.000
157	A	158	SER	0	0.104	0.064	19.086	0.021	0.021	0.000	0.000	0.000
158	A	159	ASN	0	-0.009	-0.016	21.649	-0.011	-0.011	0.000	0.000	0.000
159	A	160	GLU	-1	-0.798	-0.869	18.009	0.005	0.005	0.000	0.000	0.000
160	A	161	MET	0	-0.007	-0.015	19.238	-0.012	-0.012	0.000	0.000	0.000
161	A	162	GLN	0	-0.020	-0.003	13.992	-0.040	-0.040	0.000	0.000	0.000
162	A	163	PRO	0	0.012	0.022	14.639	0.031	0.031	0.000	0.000	0.000
163	A	164	THR	0	0.025	0.030	12.194	-0.011	-0.011	0.000	0.000	0.000
164	A	165	LEU	0	0.018	0.016	13.234	-0.011	-0.011	0.000	0.000	0.000
165	A	166	ALA	0	-0.006	0.022	13.690	0.035	0.035	0.000	0.000	0.000
166	A	167	ILE	0	-0.009	-0.014	14.063	-0.031	-0.031	0.000	0.000	0.000
167	A	168	SER	0	-0.005	-0.004	16.285	0.031	0.031	0.000	0.000	0.000
168	A	169	HIS	0	-0.021	-0.006	18.791	-0.018	-0.018	0.000	0.000	0.000
169	A	170	ALA	0	0.015	0.022	17.107	-0.021	-0.021	0.000	0.000	0.000
170	A	171	GLY	0	0.029	-0.011	19.200	0.019	0.019	0.000	0.000	0.000
171	A	172	VAL	0	-0.022	0.008	20.923	-0.014	-0.014	0.000	0.000	0.000
172	A	173	SER	0	0.034	0.030	23.454	0.005	0.005	0.000	0.000	0.000
173	A	174	VAL	0	-0.026	-0.014	26.925	-0.007	-0.007	0.000	0.000	0.000
174	A	175	VAL	0	0.017	0.021	29.793	0.003	0.003	0.000	0.000	0.000
175	A	176	MET	0	-0.050	-0.024	33.484	-0.004	-0.004	0.000	0.000	0.000
176	A	177	ALA	0	0.036	0.021	35.955	0.001	0.001	0.000	0.000	0.000
177	A	178	GLN	0	0.028	0.026	39.581	0.000	0.000	0.000	0.000	0.000
178	A	179	ALA	0	-0.030	-0.024	41.212	-0.002	-0.002	0.000	0.000	0.000
179	A	180	GLN	0	-0.116	-0.063	40.198	0.001	0.001	0.000	0.000	0.000
180	A	181	PRO	0	0.030	0.034	43.553	-0.001	-0.001	0.000	0.000	0.000
181	A	182	ARG	1	0.906	0.924	42.842	0.002	0.002	0.000	0.000	0.000
182	A	183	ARG	1	0.846	0.906	44.470	0.001	0.001	0.000	0.000	0.000
183	A	184	GLU	-1	-0.796	-0.890	44.969	0.010	0.010	0.000	0.000	0.000
184	A	185	LYS	1	0.824	0.945	40.314	-0.003	-0.003	0.000	0.000	0.000
185	A	186	ARG	1	0.963	0.980	43.654	-0.009	-0.009	0.000	0.000	0.000
186	A	187	TRP	0	-0.021	-0.016	36.192	0.001	0.001	0.000	0.000	0.000
187	A	188	SER	0	0.060	0.037	42.312	-0.001	-0.001	0.000	0.000	0.000
188	A	189	GLU	-1	-0.740	-0.849	41.298	0.009	0.009	0.000	0.000	0.000
189	A	190	TRP	0	-0.029	-0.012	32.760	0.002	0.002	0.000	0.000	0.000
190	A	191	ALA	0	-0.019	0.001	38.964	-0.001	-0.001	0.000	0.000	0.000
191	A	192	SER	0	0.003	0.018	41.477	0.000	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.060	0.021	40.956	0.001	0.001	0.000	0.000	0.000
193	A	194	LYS	1	0.856	0.917	40.942	-0.009	-0.009	0.000	0.000	0.000
194	A	195	VAL	0	0.014	0.029	35.993	0.002	0.002	0.000	0.000	0.000
195	A	196	LEU	0	0.033	-0.003	35.682	0.002	0.002	0.000	0.000	0.000
196	A	214	CYS	0	-0.044	-0.005	37.369	0.002	0.002	0.000	0.000	0.000
197	A	198	LEU	0	-0.009	-0.008	36.417	0.001	0.001	0.000	0.000	0.000
198	A	199	LEU	0	-0.026	-0.008	32.007	0.002	0.002	0.000	0.000	0.000
199	A	200	ASP	-1	-0.717	-0.850	32.918	0.036	0.036	0.000	0.000	0.000
200	A	201	GLN	0	0.012	0.006	27.047	0.001	0.001	0.000	0.000	0.000
201	A	202	LEU	0	-0.028	-0.010	31.922	0.001	0.001	0.000	0.000	0.000
202	A	203	ASP	-1	-0.849	-0.914	34.796	0.031	0.031	0.000	0.000	0.000
203	A	204	GLY	0	-0.025	-0.011	37.824	0.001	0.001	0.000	0.000	0.000
204	A	205	VAL	0	0.039	0.021	36.271	-0.002	-0.002	0.000	0.000	0.000
205	A	206	TYR	0	0.026	0.007	39.687	-0.002	-0.002	0.000	0.000	0.000
206	A	207	ASN	0	-0.017	-0.018	42.122	-0.002	-0.002	0.000	0.000	0.000
207	A	208	TYR	0	-0.037	-0.012	41.975	-0.001	-0.001	0.000	0.000	0.000
208	A	209	LEU	0	0.000	0.007	39.614	-0.001	-0.001	0.000	0.000	0.000
209	A	210	ALA	0	0.011	0.016	44.157	-0.002	-0.002	0.000	0.000	0.000
210	A	211	GLN	0	-0.015	-0.003	46.632	-0.001	-0.001	0.000	0.000	0.000
211	A	212	GLN	0	0.007	0.010	47.899	0.000	0.000	0.000	0.000	0.000
212	A	213	ARG	1	0.977	0.987	47.259	-0.018	-0.018	0.000	0.000	0.000
213	A	215	ASN	0	-0.036	-0.019	45.699	-0.001	-0.001	0.000	0.000	0.000
214	A	216	LEU	0	-0.060	-0.024	41.829	-0.002	-0.002	0.000	0.000	0.000
215	A	217	ASP	-1	-0.808	-0.900	46.491	0.010	0.010	0.000	0.000	0.000
216	A	218	ASP	-1	-0.834	-0.941	46.331	0.014	0.014	0.000	0.000	0.000
217	A	219	THR	0	-0.048	-0.013	42.706	0.001	0.001	0.000	0.000	0.000
218	A	220	TRP	0	-0.053	-0.057	36.850	0.002	0.002	0.000	0.000	0.000
219	A	221	GLU	-1	-0.822	-0.866	41.503	0.022	0.022	0.000	0.000	0.000
220	A	222	GLY	0	-0.014	0.007	43.100	0.002	0.002	0.000	0.000	0.000
221	A	223	LYS	1	0.823	0.934	37.412	-0.027	-0.027	0.000	0.000	0.000
222	A	224	ILE	0	0.005	0.008	35.047	0.002	0.002	0.000	0.000	0.000
223	A	225	TYR	0	0.028	0.022	28.869	0.001	0.001	0.000	0.000	0.000
224	A	226	ARG	1	0.895	0.939	29.220	-0.039	-0.039	0.000	0.000	0.000
225	A	227	VAL	0	0.026	0.021	24.022	-0.005	-0.005	0.000	0.000	0.000
226	A	228	LEU	0	-0.077	-0.038	24.143	0.002	0.002	0.000	0.000	0.000
227	A	229	ALA	0	0.052	0.031	19.003	0.007	0.007	0.000	0.000	0.000
228	A	230	GLY	0	0.033	0.026	18.701	-0.008	-0.008	0.000	0.000	0.000
229	A	231	ASN	0	-0.060	-0.042	19.525	-0.013	-0.013	0.000	0.000	0.000
230	A	232	PRO	0	-0.001	0.022	22.230	0.002	0.002	0.000	0.000	0.000
231	A	233	ALA	0	0.020	0.025	24.377	0.003	0.003	0.000	0.000	0.000
232	A	234	LYS	1	0.862	0.925	26.338	-0.053	-0.053	0.000	0.000	0.000
233	A	235	HIS	0	-0.027	-0.016	26.217	0.001	0.001	0.000	0.000	0.000
234	A	236	ASP	-1	-0.905	-0.933	31.128	0.050	0.050	0.000	0.000	0.000
235	A	237	LEU	0	-0.068	-0.061	34.098	-0.001	-0.001	0.000	0.000	0.000
236	A	238	ASP	-1	-0.908	-0.946	36.581	0.029	0.029	0.000	0.000	0.000
237	A	239	ILE	0	-0.055	-0.017	36.174	-0.002	-0.002	0.000	0.000	0.000
238	A	240	LYS	1	0.999	1.007	38.546	-0.010	-0.010	0.000	0.000	0.000
239	A	241	PRO	0	-0.009	-0.014	41.045	0.000	0.000	0.000	0.000	0.000
240	A	242	THR	0	-0.029	0.007	40.860	-0.001	-0.001	0.000	0.000	0.000
241	A	243	VAL	0	0.010	0.027	42.183	0.001	0.001	0.000	0.000	0.000
242	A	244	ILE	0	0.036	0.018	39.549	-0.001	-0.001	0.000	0.000	0.000
243	A	245	SER	0	-0.031	-0.027	39.989	-0.002	-0.002	0.000	0.000	0.000
244	A	246	HIS	0	0.025	0.024	38.719	-0.001	-0.001	0.000	0.000	0.000
245	A	247	ARG	1	0.782	0.864	37.945	0.013	0.013	0.000	0.000	0.000
246	A	248	LEU	0	-0.002	0.003	38.180	-0.001	-0.001	0.000	0.000	0.000
247	A	249	HIS	0	0.057	0.035	37.618	0.000	0.000	0.000	0.000	0.000
248	A	250	PHE	0	0.031	0.001	39.520	0.000	0.000	0.000	0.000	0.000
249	A	251	PRO	0	-0.020	0.005	37.629	0.000	0.000	0.000	0.000	0.000
250	A	252	GLU	-1	-0.997	-1.019	40.262	-0.031	-0.031	0.000	0.000	0.000
251	A	253	GLY	0	-0.009	0.011	43.376	0.001	0.001	0.000	0.000	0.000
252	A	254	GLY	0	0.018	0.001	45.746	0.000	0.000	0.000	0.000	0.000
253	A	255	SER	0	0.010	-0.010	45.675	0.001	0.001	0.000	0.000	0.000
254	A	256	LEU	0	0.016	0.017	47.409	0.001	0.001	0.000	0.000	0.000
255	A	257	ALA	0	0.006	-0.003	51.017	0.001	0.001	0.000	0.000	0.000
256	A	258	ALA	0	0.010	0.006	47.193	0.001	0.001	0.000	0.000	0.000
257	A	259	LEU	0	-0.015	-0.009	48.495	0.001	0.001	0.000	0.000	0.000
258	A	260	THR	0	0.004	-0.003	49.960	0.001	0.001	0.000	0.000	0.000
259	A	261	ALA	0	0.017	0.011	51.325	0.001	0.001	0.000	0.000	0.000
260	A	262	HIS	1	0.762	0.853	48.679	0.005	0.005	0.000	0.000	0.000
261	A	263	GLN	0	-0.007	-0.018	50.866	0.001	0.001	0.000	0.000	0.000
262	A	264	ALA	0	0.025	0.028	53.454	0.001	0.001	0.000	0.000	0.000
263	A	287	CYS	0	-0.021	0.016	53.702	0.000	0.000	0.000	0.000	0.000
264	A	266	HIS	0	0.054	0.042	51.367	0.000	0.000	0.000	0.000	0.000
265	A	267	LEU	0	0.009	0.014	49.419	0.000	0.000	0.000	0.000	0.000
266	A	268	PRO	0	0.029	0.018	44.531	0.000	0.000	0.000	0.000	0.000
267	A	269	LEU	0	0.069	0.044	43.722	-0.001	-0.001	0.000	0.000	0.000
268	A	270	GLU	-1	-0.711	-0.849	39.495	-0.007	-0.007	0.000	0.000	0.000
269	A	271	THR	0	-0.020	0.000	41.872	-0.001	-0.001	0.000	0.000	0.000
270	A	272	PHE	0	0.003	-0.001	44.260	-0.001	-0.001	0.000	0.000	0.000
271	A	273	THR	0	0.012	0.021	39.911	-0.001	-0.001	0.000	0.000	0.000
272	A	274	ARG	1	0.832	0.925	39.837	0.012	0.012	0.000	0.000	0.000
273	A	275	HIS	0	-0.049	-0.038	36.520	-0.001	-0.001	0.000	0.000	0.000
274	A	276	ARG	1	0.892	0.940	38.075	0.028	0.028	0.000	0.000	0.000
275	A	277	GLN	0	0.069	0.039	41.912	0.000	0.000	0.000	0.000	0.000
276	A	278	PRO	0	-0.072	-0.033	44.392	0.000	0.000	0.000	0.000	0.000
277	A	279	ARG	1	0.983	0.983	43.486	0.017	0.017	0.000	0.000	0.000
278	A	280	GLY	0	-0.030	-0.002	49.788	0.001	0.001	0.000	0.000	0.000
279	A	281	ALA	0	-0.011	-0.003	50.449	0.001	0.001	0.000	0.000	0.000
280	A	282	GLU	-1	-0.826	-0.911	52.449	-0.006	-0.006	0.000	0.000	0.000
281	A	283	GLN	0	0.050	0.026	53.818	-0.001	-0.001	0.000	0.000	0.000
282	A	284	LEU	0	-0.037	-0.028	48.220	0.000	0.000	0.000	0.000	0.000
283	A	285	GLU	-1	-0.886	-0.956	52.757	-0.012	-0.012	0.000	0.000	0.000
284	A	286	GLN	0	-0.022	0.008	55.388	0.000	0.000	0.000	0.000	0.000
285	A	288	GLY	0	0.008	-0.017	52.742	0.000	0.000	0.000	0.000	0.000
286	A	289	TYR	0	0.002	-0.003	48.376	-0.001	-0.001	0.000	0.000	0.000
287	A	290	PRO	0	-0.014	0.007	53.517	-0.001	-0.001	0.000	0.000	0.000
288	A	291	VAL	0	0.041	0.029	55.209	0.000	0.000	0.000	0.000	0.000
289	A	292	GLN	0	-0.033	-0.029	48.140	0.000	0.000	0.000	0.000	0.000
290	A	293	ARG	1	0.949	0.964	53.545	0.012	0.012	0.000	0.000	0.000
291	A	294	LEU	0	-0.006	0.026	55.436	0.000	0.000	0.000	0.000	0.000
292	A	295	VAL	0	0.028	0.014	54.644	0.000	0.000	0.000	0.000	0.000
293	A	296	ALA	0	0.016	0.010	53.260	0.000	0.000	0.000	0.000	0.000
294	A	297	LEU	0	0.007	0.002	54.950	-0.001	-0.001	0.000	0.000	0.000
295	A	298	TYR	0	0.022	-0.008	58.334	0.000	0.000	0.000	0.000	0.000
296	A	299	LEU	0	-0.028	-0.017	53.298	0.000	0.000	0.000	0.000	0.000
297	A	300	ALA	0	-0.066	-0.029	56.018	-0.001	-0.001	0.000	0.000	0.000
298	A	301	ALA	0	-0.060	-0.018	57.419	0.000	0.000	0.000	0.000	0.000
299	A	302	ARG	1	0.880	0.940	58.380	0.016	0.016	0.000	0.000	0.000
300	A	303	LEU	0	0.005	0.011	60.550	0.000	0.000	0.000	0.000	0.000
301	A	304	SER	0	0.009	0.007	61.055	0.000	0.000	0.000	0.000	0.000
302	A	305	TRP	0	0.037	0.000	56.854	0.001	0.001	0.000	0.000	0.000
303	A	306	ASN	0	0.010	0.037	62.111	0.000	0.000	0.000	0.000	0.000
304	A	307	GLN	0	0.008	0.014	65.283	0.001	0.001	0.000	0.000	0.000
305	A	308	VAL	0	0.027	0.026	63.043	0.000	0.000	0.000	0.000	0.000
306	A	309	ASP	-1	-0.730	-0.847	66.056	-0.005	-0.005	0.000	0.000	0.000
307	A	310	GLN	0	-0.005	-0.007	69.387	0.000	0.000	0.000	0.000	0.000
308	A	311	VAL	0	0.011	0.009	65.650	0.000	0.000	0.000	0.000	0.000
309	A	312	ILE	0	0.033	0.006	65.653	0.000	0.000	0.000	0.000	0.000
310	A	313	ARG	1	0.932	0.984	69.121	0.006	0.006	0.000	0.000	0.000
311	A	314	ASN	0	0.038	0.014	71.860	0.000	0.000	0.000	0.000	0.000
312	A	315	ALA	0	-0.025	0.005	68.978	0.000	0.000	0.000	0.000	0.000
313	A	316	LEU	0	0.011	-0.002	70.119	0.000	0.000	0.000	0.000	0.000
314	A	317	ALA	0	-0.020	0.009	73.024	0.000	0.000	0.000	0.000	0.000
315	A	318	SER	0	-0.035	-0.008	74.883	0.000	0.000	0.000	0.000	0.000
316	A	319	PRO	0	0.048	0.036	74.045	0.000	0.000	0.000	0.000	0.000
317	A	320	GLY	0	-0.009	0.004	71.777	0.000	0.000	0.000	0.000	0.000
318	A	321	SER	0	-0.036	-0.026	71.598	-0.001	-0.001	0.000	0.000	0.000
319	A	322	GLY	0	0.068	0.019	68.547	0.000	0.000	0.000	0.000	0.000
320	A	323	GLY	0	-0.016	0.005	66.395	0.000	0.000	0.000	0.000	0.000
321	A	324	ASP	-1	-0.859	-0.931	61.299	-0.013	-0.013	0.000	0.000	0.000
322	A	325	LEU	0	0.000	0.005	61.495	0.000	0.000	0.000	0.000	0.000
323	A	326	GLY	0	-0.008	-0.014	63.494	0.001	0.001	0.000	0.000	0.000
324	A	327	GLU	-1	-0.792	-0.866	65.447	-0.009	-0.009	0.000	0.000	0.000
325	A	328	ALA	0	-0.032	-0.006	61.793	0.000	0.000	0.000	0.000	0.000
326	A	329	ILE	0	-0.038	-0.021	63.773	0.001	0.001	0.000	0.000	0.000
327	A	330	ARG	1	0.755	0.831	65.857	0.009	0.009	0.000	0.000	0.000
328	A	331	GLU	-1	-0.961	-0.975	63.565	-0.010	-0.010	0.000	0.000	0.000
329	A	332	GLN	0	-0.064	-0.029	62.746	0.001	0.001	0.000	0.000	0.000
330	A	333	PRO	0	0.035	0.028	65.361	0.000	0.000	0.000	0.000	0.000
331	A	334	GLU	-1	-0.741	-0.874	66.974	-0.004	-0.004	0.000	0.000	0.000
332	A	335	GLN	0	0.006	0.014	60.117	0.001	0.001	0.000	0.000	0.000
333	A	336	ALA	0	0.015	-0.013	62.012	0.000	0.000	0.000	0.000	0.000
334	A	337	ARG	1	0.890	0.953	63.066	0.005	0.005	0.000	0.000	0.000
335	A	338	LEU	0	-0.019	0.012	60.064	0.000	0.000	0.000	0.000	0.000
336	A	339	ALA	0	0.017	-0.001	58.534	0.000	0.000	0.000	0.000	0.000
337	A	340	LEU	0	-0.001	-0.009	58.993	0.000	0.000	0.000	0.000	0.000
338	A	341	THR	0	-0.030	-0.015	61.009	0.000	0.000	0.000	0.000	0.000
339	A	342	LEU	0	0.007	0.011	57.023	0.000	0.000	0.000	0.000	0.000
340	A	343	ALA	0	0.017	0.017	56.233	0.000	0.000	0.000	0.000	0.000
341	A	344	ALA	0	-0.009	-0.007	57.191	0.000	0.000	0.000	0.000	0.000
342	A	345	ALA	0	-0.024	-0.001	59.266	0.000	0.000	0.000	0.000	0.000
343	A	346	GLU	-1	-0.630	-0.790	51.812	-0.006	-0.006	0.000	0.000	0.000
344	A	347	SER	0	-0.012	-0.002	54.789	0.000	0.000	0.000	0.000	0.000
345	A	348	GLU	-1	-0.949	-0.947	55.844	-0.006	-0.006	0.000	0.000	0.000
346	A	349	ARG	1	0.775	0.864	50.462	0.006	0.006	0.000	0.000	0.000
347	A	350	PHE	0	-0.023	-0.008	48.344	0.000	0.000	0.000	0.000	0.000
348	A	351	VAL	0	-0.004	-0.005	53.178	0.000	0.000	0.000	0.000	0.000
349	A	352	ARG	1	0.863	0.946	55.429	0.005	0.005	0.000	0.000	0.000
350	A	353	GLN	0	-0.060	-0.005	50.664	0.001	0.001	0.000	0.000	0.000
351	A	354	GLY	0	0.018	0.002	52.009	0.000	0.000	0.000	0.000	0.000
352	A	355	THR	0	-0.027	-0.015	53.070	0.000	0.000	0.000	0.000	0.000
353	A	356	GLY	0	-0.028	-0.005	50.226	-0.001	-0.001	0.000	0.000	0.000
354	A	357	ASN	0	-0.049	-0.014	49.553	-0.002	-0.002	0.000	0.000	0.000
355	A	358	ASP	-1	-0.850	-0.921	51.949	-0.015	-0.015	0.000	0.000	0.000
356	A	359	GLU	-1	-0.750	-0.900	53.505	-0.011	-0.011	0.000	0.000	0.000
357	A	360	ALA	0	-0.031	-0.013	53.352	0.000	0.000	0.000	0.000	0.000
358	A	361	GLY	0	0.025	0.016	49.895	-0.001	-0.001	0.000	0.000	0.000
359	A	362	ALA	0	0.018	0.018	49.301	0.000	0.000	0.000	0.000	0.000
360	A	363	ALA	0	-0.024	-0.010	50.502	0.000	0.000	0.000	0.000	0.000
361	A	364	ASN	0	0.032	0.005	46.125	0.000	0.000	0.000	0.000	0.000
362	A	365	ALA	0	0.056	0.064	45.220	-0.001	-0.001	0.000	0.000	0.000
363	A	366	ASP	-1	-0.694	-0.792	40.197	-0.019	-0.019	0.000	0.000	0.000
364	A	367	VAL	0	-0.017	0.008	43.176	0.001	0.001	0.000	0.000	0.000
365	A	368	VAL	0	-0.027	-0.008	42.061	0.000	0.000	0.000	0.000	0.000
366	A	369	SER	0	-0.015	0.000	43.298	0.000	0.000	0.000	0.000	0.000
367	A	370	LEU	0	0.005	0.006	43.666	0.001	0.001	0.000	0.000	0.000
368	A	371	THR	0	0.030	0.016	43.828	0.000	0.000	0.000	0.000	0.000
369	A	379	CYS	0	-0.069	-0.011	46.227	0.001	0.001	0.000	0.000	0.000
370	A	373	PRO	0	0.022	0.026	48.230	0.000	0.000	0.000	0.000	0.000
371	A	374	VAL	0	0.035	0.009	50.883	-0.001	-0.001	0.000	0.000	0.000
372	A	375	ALA	0	-0.029	-0.007	54.261	-0.001	-0.001	0.000	0.000	0.000
373	A	376	ALA	0	-0.020	0.015	52.025	0.000	0.000	0.000	0.000	0.000
374	A	377	GLY	0	0.062	0.069	54.102	0.000	0.000	0.000	0.000	0.000
375	A	378	GLU	-1	-0.831	-0.922	54.635	0.001	0.001	0.000	0.000	0.000
376	A	380	ALA	0	0.044	0.023	49.074	-0.001	-0.001	0.000	0.000	0.000
377	A	381	GLY	0	0.068	0.035	45.527	0.001	0.001	0.000	0.000	0.000
378	A	382	PRO	0	-0.032	-0.018	40.919	0.000	0.000	0.000	0.000	0.000
379	A	383	ALA	0	0.063	0.049	42.618	-0.001	-0.001	0.000	0.000	0.000
380	A	384	ASP	-1	-0.741	-0.843	38.486	-0.010	-0.010	0.000	0.000	0.000
381	A	385	SER	0	-0.055	-0.036	42.006	-0.001	-0.001	0.000	0.000	0.000
382	A	386	GLY	0	0.054	0.034	44.205	0.000	0.000	0.000	0.000	0.000
383	A	387	ASP	-1	-0.811	-0.873	43.128	-0.014	-0.014	0.000	0.000	0.000
384	A	388	ALA	0	0.011	0.003	44.050	-0.001	-0.001	0.000	0.000	0.000
385	A	389	LEU	0	0.012	0.006	46.132	0.001	0.001	0.000	0.000	0.000
386	A	390	LEU	0	-0.038	-0.016	46.981	0.000	0.000	0.000	0.000	0.000
387	A	391	GLU	-1	-0.690	-0.797	47.588	-0.003	-0.003	0.000	0.000	0.000
388	A	392	ARG	1	0.758	0.846	48.346	0.002	0.002	0.000	0.000	0.000
389	A	393	ASN	0	-0.048	-0.016	46.898	0.000	0.000	0.000	0.000	0.000
390	A	394	TYR	0	-0.014	-0.016	50.074	0.001	0.001	0.000	0.000	0.000
391	A	395	PRO	0	-0.021	0.022	52.114	-0.001	-0.001	0.000	0.000	0.000
392	A	396	THR	0	0.010	0.008	53.433	0.000	0.000	0.000	0.000	0.000
393	A	397	GLY	0	0.089	0.031	55.734	0.001	0.001	0.000	0.000	0.000
394	A	398	ALA	0	-0.002	0.016	53.857	0.000	0.000	0.000	0.000	0.000
395	A	399	GLU	-1	-0.762	-0.811	51.401	0.008	0.008	0.000	0.000	0.000
396	A	400	PHE	0	-0.062	-0.035	54.854	0.001	0.001	0.000	0.000	0.000
397	A	401	LEU	0	0.009	0.001	57.879	0.000	0.000	0.000	0.000	0.000
398	A	402	GLY	0	0.054	0.046	58.667	0.000	0.000	0.000	0.000	0.000
399	A	403	ASP	-1	-0.930	-0.949	58.116	0.008	0.008	0.000	0.000	0.000
400	A	404	GLY	0	0.009	-0.014	60.235	0.000	0.000	0.000	0.000	0.000
401	A	405	GLY	0	-0.018	-0.006	59.557	0.000	0.000	0.000	0.000	0.000
402	A	406	ASP	-1	-0.907	-0.945	56.963	0.002	0.002	0.000	0.000	0.000
403	A	407	VAL	0	0.021	0.024	59.351	0.000	0.000	0.000	0.000	0.000
404	A	408	SER	0	0.010	-0.001	60.021	0.000	0.000	0.000	0.000	0.000
405	A	409	PHE	0	0.026	0.008	61.594	0.000	0.000	0.000	0.000	0.000
406	A	410	SER	0	0.038	0.019	65.133	0.000	0.000	0.000	0.000	0.000
407	A	411	THR	0	0.033	0.027	67.834	0.000	0.000	0.000	0.000	0.000
408	A	412	ARG	1	0.894	0.932	67.789	0.001	0.001	0.000	0.000	0.000
409	A	413	GLY	0	0.059	0.049	70.809	0.000	0.000	0.000	0.000	0.000
410	A	414	THR	0	-0.011	0.002	65.462	0.000	0.000	0.000	0.000	0.000
411	A	415	GLN	0	0.027	0.043	61.615	0.000	0.000	0.000	0.000	0.000
412	A	416	ASN	0	-0.074	-0.044	62.489	0.000	0.000	0.000	0.000	0.000
413	A	417	TRP	0	0.050	0.035	62.891	0.000	0.000	0.000	0.000	0.000
414	A	418	THR	0	0.039	0.015	67.276	0.000	0.000	0.000	0.000	0.000
415	A	419	VAL	0	0.094	0.043	69.293	0.000	0.000	0.000	0.000	0.000
416	A	420	GLU	-1	-0.935	-0.967	69.608	0.005	0.005	0.000	0.000	0.000
417	A	421	ARG	1	0.800	0.911	60.076	-0.004	-0.004	0.000	0.000	0.000
418	A	422	LEU	0	0.014	0.016	65.632	0.000	0.000	0.000	0.000	0.000
419	A	423	LEU	0	-0.017	-0.011	67.003	0.000	0.000	0.000	0.000	0.000
420	A	424	GLN	0	0.039	0.036	62.192	0.000	0.000	0.000	0.000	0.000
421	A	425	ALA	0	0.071	0.039	62.509	0.001	0.001	0.000	0.000	0.000
422	A	426	HIS	0	-0.016	0.029	63.081	0.000	0.000	0.000	0.000	0.000
423	A	427	ARG	1	0.899	0.958	65.060	-0.007	-0.007	0.000	0.000	0.000
424	A	428	GLN	0	0.032	0.058	56.577	0.000	0.000	0.000	0.000	0.000
425	A	429	LEU	0	-0.005	-0.012	60.280	0.000	0.000	0.000	0.000	0.000
426	A	430	GLU	-1	-0.903	-0.945	61.673	0.007	0.007	0.000	0.000	0.000
427	A	431	GLU	-1	-0.923	-0.955	60.113	0.011	0.011	0.000	0.000	0.000
428	A	432	ARG	1	0.745	0.890	53.227	-0.009	-0.009	0.000	0.000	0.000
429	A	433	GLY	0	0.001	0.008	58.449	0.000	0.000	0.000	0.000	0.000
430	A	434	TYR	0	-0.057	-0.046	56.626	0.000	0.000	0.000	0.000	0.000
431	A	435	VAL	0	-0.033	-0.017	62.429	0.000	0.000	0.000	0.000	0.000
432	A	436	PHE	0	-0.033	-0.005	65.995	0.000	0.000	0.000	0.000	0.000
433	A	437	VAL	0	-0.001	-0.018	66.757	0.000	0.000	0.000	0.000	0.000
434	A	438	GLY	0	0.016	0.011	69.516	0.000	0.000	0.000	0.000	0.000
435	A	439	TYR	0	-0.026	-0.028	69.428	0.000	0.000	0.000	0.000	0.000
436	A	440	HIS	0	0.036	0.027	66.752	0.000	0.000	0.000	0.000	0.000
437	A	441	GLY	0	0.030	0.030	69.357	0.000	0.000	0.000	0.000	0.000
438	A	442	THR	0	-0.019	-0.004	65.829	0.000	0.000	0.000	0.000	0.000
439	A	443	PHE	0	0.046	0.027	64.625	0.000	0.000	0.000	0.000	0.000
440	A	444	LEU	0	-0.017	-0.022	65.839	0.000	0.000	0.000	0.000	0.000
441	A	445	GLU	-1	-0.740	-0.836	61.992	-0.004	-0.004	0.000	0.000	0.000
442	A	446	ALA	0	0.027	0.021	61.445	0.000	0.000	0.000	0.000	0.000
443	A	447	ALA	0	0.012	0.011	62.117	0.000	0.000	0.000	0.000	0.000
444	A	448	GLN	0	0.051	0.044	56.458	0.001	0.001	0.000	0.000	0.000
445	A	449	SER	0	-0.050	-0.029	57.194	0.000	0.000	0.000	0.000	0.000
446	A	450	ILE	0	-0.033	-0.013	57.508	0.000	0.000	0.000	0.000	0.000
447	A	451	VAL	0	-0.014	0.001	58.931	0.001	0.001	0.000	0.000	0.000
448	A	452	PHE	0	-0.029	-0.025	55.022	0.001	0.001	0.000	0.000	0.000
449	A	453	GLY	0	0.031	0.033	53.433	0.000	0.000	0.000	0.000	0.000
450	A	454	GLY	0	0.042	0.038	53.834	0.000	0.000	0.000	0.000	0.000
451	A	455	VAL	0	-0.007	-0.006	56.425	-0.001	-0.001	0.000	0.000	0.000
452	A	456	ARG	1	0.732	0.869	51.933	0.001	0.001	0.000	0.000	0.000
453	A	457	ALA	0	0.050	0.018	58.068	0.000	0.000	0.000	0.000	0.000
454	A	458	ARG	1	0.880	0.926	59.488	0.003	0.003	0.000	0.000	0.000
455	A	459	SER	0	0.006	0.006	62.093	0.000	0.000	0.000	0.000	0.000
456	A	460	GLN	0	0.040	-0.006	64.191	0.000	0.000	0.000	0.000	0.000
457	A	461	ASP	-1	-0.910	-0.937	67.850	-0.005	-0.005	0.000	0.000	0.000
458	A	462	LEU	0	0.039	0.038	69.954	0.000	0.000	0.000	0.000	0.000
459	A	463	ASP	-1	-0.810	-0.911	70.933	-0.003	-0.003	0.000	0.000	0.000
460	A	464	ALA	0	0.028	-0.010	67.537	0.000	0.000	0.000	0.000	0.000
461	A	465	ILE	0	0.015	0.016	68.090	0.000	0.000	0.000	0.000	0.000
462	A	466	TRP	0	0.090	0.037	70.036	0.001	0.001	0.000	0.000	0.000
463	A	467	ARG	1	0.863	0.979	65.894	0.004	0.004	0.000	0.000	0.000
464	A	468	GLY	0	0.043	0.015	64.896	0.000	0.000	0.000	0.000	0.000
465	A	469	PHE	0	-0.038	-0.015	64.048	0.000	0.000	0.000	0.000	0.000
466	A	470	TYR	0	0.035	0.023	66.127	0.000	0.000	0.000	0.000	0.000
467	A	471	ILE	0	-0.020	-0.004	67.643	0.000	0.000	0.000	0.000	0.000
468	A	472	ALA	0	0.049	0.021	70.806	0.000	0.000	0.000	0.000	0.000
469	A	473	GLY	0	0.018	0.006	73.822	0.000	0.000	0.000	0.000	0.000
470	A	474	ASP	-1	-0.768	-0.865	75.096	0.001	0.001	0.000	0.000	0.000
471	A	475	PRO	0	0.031	0.019	75.359	0.000	0.000	0.000	0.000	0.000
472	A	476	ALA	0	0.050	0.013	76.364	0.000	0.000	0.000	0.000	0.000
473	A	477	LEU	0	-0.039	0.004	77.314	0.000	0.000	0.000	0.000	0.000
474	A	478	ALA	0	0.021	0.001	72.890	0.000	0.000	0.000	0.000	0.000
475	A	479	TYR	0	-0.020	-0.021	74.341	0.000	0.000	0.000	0.000	0.000
476	A	480	GLY	0	0.020	0.034	76.202	0.000	0.000	0.000	0.000	0.000
477	A	481	TYR	0	0.001	0.002	72.616	0.000	0.000	0.000	0.000	0.000
478	A	482	ALA	0	-0.028	-0.006	71.865	0.000	0.000	0.000	0.000	0.000
479	A	483	GLN	0	0.062	0.031	72.710	0.000	0.000	0.000	0.000	0.000
480	A	484	ASP	-1	-0.755	-0.829	70.501	-0.004	-0.004	0.000	0.000	0.000
481	A	485	GLN	0	-0.078	-0.062	71.243	0.000	0.000	0.000	0.000	0.000
482	A	486	GLU	-1	-0.947	-0.975	72.130	-0.005	-0.005	0.000	0.000	0.000
483	A	487	PRO	0	-0.016	-0.010	72.806	0.000	0.000	0.000	0.000	0.000
484	A	488	ASP	-1	-0.763	-0.893	69.983	-0.005	-0.005	0.000	0.000	0.000
485	A	489	ALA	0	0.037	0.027	69.124	0.000	0.000	0.000	0.000	0.000
486	A	490	ARG	1	0.782	0.893	67.680	0.005	0.005	0.000	0.000	0.000
487	A	491	GLY	0	0.003	0.010	73.752	0.000	0.000	0.000	0.000	0.000
488	A	492	ARG	1	0.873	0.934	70.657	0.004	0.004	0.000	0.000	0.000
489	A	493	ILE	0	0.039	0.017	74.245	0.000	0.000	0.000	0.000	0.000
490	A	494	ARG	1	0.679	0.795	66.643	0.004	0.004	0.000	0.000	0.000
491	A	495	ASN	0	0.026	0.007	73.632	0.000	0.000	0.000	0.000	0.000
492	A	496	GLY	0	0.030	0.000	70.258	0.000	0.000	0.000	0.000	0.000
493	A	497	ALA	0	-0.069	-0.019	67.756	0.000	0.000	0.000	0.000	0.000
494	A	498	LEU	0	0.038	0.014	69.904	0.000	0.000	0.000	0.000	0.000
495	A	499	LEU	0	-0.055	-0.023	64.344	0.000	0.000	0.000	0.000	0.000
496	A	500	ARG	1	0.808	0.896	66.797	-0.004	-0.004	0.000	0.000	0.000
497	A	501	VAL	0	0.007	0.002	64.303	0.000	0.000	0.000	0.000	0.000
498	A	502	TYR	0	-0.011	-0.030	62.792	0.000	0.000	0.000	0.000	0.000
499	A	503	VAL	0	0.026	0.013	61.792	0.000	0.000	0.000	0.000	0.000
500	A	504	PRO	0	0.044	0.029	58.450	0.000	0.000	0.000	0.000	0.000
501	A	505	ARG	1	0.967	0.972	61.039	-0.007	-0.007	0.000	0.000	0.000
502	A	506	SER	0	-0.032	-0.013	58.955	0.000	0.000	0.000	0.000	0.000
503	A	507	SER	0	0.045	0.025	61.475	0.000	0.000	0.000	0.000	0.000
504	A	508	LEU	0	0.041	0.007	62.967	0.000	0.000	0.000	0.000	0.000
505	A	509	PRO	0	-0.031	0.003	64.775	0.000	0.000	0.000	0.000	0.000
506	A	510	GLY	0	0.031	0.035	65.760	0.000	0.000	0.000	0.000	0.000
507	A	511	PHE	0	-0.029	0.000	65.282	-0.001	-0.001	0.000	0.000	0.000
508	A	512	TYR	0	0.033	0.029	68.590	0.000	0.000	0.000	0.000	0.000
509	A	513	ARG	1	0.825	0.898	72.797	-0.003	-0.003	0.000	0.000	0.000
510	A	514	THR	0	0.062	0.032	76.217	0.000	0.000	0.000	0.000	0.000
511	A	515	SER	0	-0.028	-0.022	79.063	0.000	0.000	0.000	0.000	0.000
512	A	516	LEU	0	-0.022	-0.002	80.664	0.000	0.000	0.000	0.000	0.000
513	A	517	THR	0	0.034	0.053	80.500	0.000	0.000	0.000	0.000	0.000
514	A	518	LEU	0	0.062	-0.007	74.624	0.000	0.000	0.000	0.000	0.000
515	A	519	ALA	0	0.020	0.023	78.611	0.000	0.000	0.000	0.000	0.000
516	A	520	ALA	0	-0.049	-0.009	80.940	0.000	0.000	0.000	0.000	0.000
517	A	521	PRO	0	0.027	0.010	81.146	0.000	0.000	0.000	0.000	0.000
518	A	522	GLU	-1	-0.893	-0.959	81.233	-0.001	-0.001	0.000	0.000	0.000
519	A	523	ALA	0	-0.001	0.008	78.240	0.000	0.000	0.000	0.000	0.000
520	A	524	ALA	0	0.032	0.002	75.255	0.000	0.000	0.000	0.000	0.000
521	A	525	GLY	0	0.042	0.015	75.111	0.000	0.000	0.000	0.000	0.000
522	A	526	GLU	-1	-0.770	-0.856	76.441	0.002	0.002	0.000	0.000	0.000
523	A	527	VAL	0	0.013	-0.003	72.075	0.000	0.000	0.000	0.000	0.000
524	A	528	GLU	-1	-0.823	-0.907	71.481	-0.001	-0.001	0.000	0.000	0.000
525	A	529	ARG	1	0.753	0.854	72.074	-0.001	-0.001	0.000	0.000	0.000
526	A	530	LEU	0	-0.067	-0.025	73.536	0.000	0.000	0.000	0.000	0.000
527	A	531	ILE	0	0.008	0.028	68.160	0.000	0.000	0.000	0.000	0.000
528	A	532	GLY	0	-0.005	0.013	68.247	0.000	0.000	0.000	0.000	0.000
529	A	533	HIS	1	0.712	0.819	65.650	-0.001	-0.001	0.000	0.000	0.000
530	A	534	PRO	0	0.013	0.006	66.423	0.000	0.000	0.000	0.000	0.000
531	A	535	LEU	0	-0.001	0.050	67.054	0.000	0.000	0.000	0.000	0.000
532	A	536	PRO	0	-0.048	-0.021	64.412	0.000	0.000	0.000	0.000	0.000
533	A	537	LEU	0	0.007	0.017	65.772	0.000	0.000	0.000	0.000	0.000
534	A	538	ARG	1	0.885	0.920	61.047	0.000	0.000	0.000	0.000	0.000
535	A	539	LEU	0	0.004	0.005	57.362	0.000	0.000	0.000	0.000	0.000
536	A	540	ASP	-1	-0.712	-0.828	61.784	0.002	0.002	0.000	0.000	0.000
537	A	541	ALA	0	0.023	0.012	65.535	0.000	0.000	0.000	0.000	0.000
538	A	542	ILE	0	-0.019	0.004	68.416	0.000	0.000	0.000	0.000	0.000
539	A	543	THR	0	0.024	0.004	72.128	0.000	0.000	0.000	0.000	0.000
540	A	544	GLY	0	0.026	0.009	74.902	0.000	0.000	0.000	0.000	0.000
541	A	545	PRO	0	-0.031	-0.006	78.440	0.000	0.000	0.000	0.000	0.000
542	A	546	GLU	-1	-0.773	-0.843	79.171	-0.001	-0.001	0.000	0.000	0.000
543	A	547	GLU	-1	-0.943	-0.971	80.238	-0.001	-0.001	0.000	0.000	0.000
544	A	548	GLU	-1	-0.983	-0.998	83.701	0.000	0.000	0.000	0.000	0.000
545	A	549	GLY	0	-0.045	-0.022	86.880	0.000	0.000	0.000	0.000	0.000
546	A	550	GLY	0	0.014	0.028	84.346	0.000	0.000	0.000	0.000	0.000
547	A	551	ARG	1	0.869	0.922	81.060	0.000	0.000	0.000	0.000	0.000
548	A	552	LEU	0	-0.043	-0.024	77.954	0.000	0.000	0.000	0.000	0.000
549	A	553	GLU	-1	-0.888	-0.940	74.349	-0.001	-0.001	0.000	0.000	0.000
550	A	554	THR	0	-0.013	-0.035	69.981	0.000	0.000	0.000	0.000	0.000
551	A	555	ILE	0	0.003	0.028	68.116	0.000	0.000	0.000	0.000	0.000
552	A	556	LEU	0	-0.011	-0.015	64.405	0.000	0.000	0.000	0.000	0.000
553	A	557	GLY	0	0.050	0.023	64.025	-0.001	-0.001	0.000	0.000	0.000
554	A	558	TRP	0	0.021	0.002	59.969	0.001	0.001	0.000	0.000	0.000
555	A	559	PRO	0	-0.047	-0.007	57.749	0.000	0.000	0.000	0.000	0.000
556	A	560	LEU	0	0.021	0.023	58.177	0.001	0.001	0.000	0.000	0.000
557	A	561	ALA	0	0.008	0.001	60.439	0.000	0.000	0.000	0.000	0.000
558	A	562	GLU	-1	-0.728	-0.801	55.417	-0.001	-0.001	0.000	0.000	0.000
559	A	563	ARG	1	0.831	0.909	54.865	-0.004	-0.004	0.000	0.000	0.000
560	A	564	THR	0	0.007	-0.001	57.369	0.001	0.001	0.000	0.000	0.000
561	A	565	VAL	0	-0.026	0.004	57.502	0.000	0.000	0.000	0.000	0.000
562	A	566	VAL	0	-0.041	-0.024	59.872	0.000	0.000	0.000	0.000	0.000
563	A	567	ILE	0	0.024	0.008	61.161	0.000	0.000	0.000	0.000	0.000
564	A	568	PRO	0	0.000	-0.001	63.010	0.000	0.000	0.000	0.000	0.000
565	A	569	SER	0	-0.002	-0.008	66.244	0.000	0.000	0.000	0.000	0.000
566	A	570	ALA	0	-0.055	-0.033	69.819	0.000	0.000	0.000	0.000	0.000
567	A	571	ILE	0	0.016	0.026	71.835	0.000	0.000	0.000	0.000	0.000
568	A	572	PRO	0	-0.049	-0.007	73.430	0.000	0.000	0.000	0.000	0.000
569	A	573	THR	0	0.041	0.017	72.816	0.000	0.000	0.000	0.000	0.000
570	A	574	ASP	-1	-0.771	-0.880	75.477	0.000	0.000	0.000	0.000	0.000
571	A	575	PRO	0	-0.048	-0.018	75.791	0.000	0.000	0.000	0.000	0.000
572	A	576	ARG	1	0.862	0.918	77.635	0.001	0.001	0.000	0.000	0.000
573	A	577	ASN	0	-0.058	-0.020	80.704	0.000	0.000	0.000	0.000	0.000
574	A	578	VAL	0	0.006	0.019	76.977	0.000	0.000	0.000	0.000	0.000
575	A	579	GLY	0	-0.050	-0.017	79.288	0.000	0.000	0.000	0.000	0.000
576	A	580	GLY	0	-0.025	0.004	80.752	0.000	0.000	0.000	0.000	0.000
577	A	581	ASP	-1	-0.904	-0.961	81.420	0.000	0.000	0.000	0.000	0.000
578	A	582	LEU	0	-0.028	-0.002	78.289	0.000	0.000	0.000	0.000	0.000
579	A	583	ASP	-1	-0.830	-0.909	81.438	0.001	0.001	0.000	0.000	0.000
580	A	584	PRO	0	0.033	0.005	82.355	0.000	0.000	0.000	0.000	0.000
581	A	585	SER	0	-0.078	-0.012	82.861	0.000	0.000	0.000	0.000	0.000
582	A	586	SER	0	-0.016	-0.004	79.840	0.000	0.000	0.000	0.000	0.000
583	A	587	ILE	0	0.005	0.007	77.481	0.000	0.000	0.000	0.000	0.000
584	A	588	PRO	0	0.022	0.008	75.124	0.000	0.000	0.000	0.000	0.000
585	A	589	ASP	-1	-0.843	-0.924	77.831	0.003	0.003	0.000	0.000	0.000
586	A	590	LYS	1	0.900	0.918	75.069	-0.005	-0.005	0.000	0.000	0.000
587	A	591	GLU	-1	-0.641	-0.785	72.416	0.003	0.003	0.000	0.000	0.000
588	A	592	GLN	0	0.011	0.012	74.651	0.000	0.000	0.000	0.000	0.000
589	A	593	ALA	0	-0.067	-0.020	76.410	0.000	0.000	0.000	0.000	0.000
590	A	594	ILE	0	-0.068	-0.018	69.949	0.000	0.000	0.000	0.000	0.000
591	A	595	SER	0	-0.029	-0.018	71.998	0.000	0.000	0.000	0.000	0.000
592	A	596	ALA	0	0.038	0.037	74.173	0.000	0.000	0.000	0.000	0.000
593	A	597	LEU	0	-0.011	-0.002	72.517	0.000	0.000	0.000	0.000	0.000
594	A	598	PRO	0	-0.024	-0.011	69.972	0.000	0.000	0.000	0.000	0.000
595	A	599	ASP	-1	-0.959	-0.943	72.981	0.004	0.004	0.000	0.000	0.000
596	A	600	TYR	0	0.017	-0.017	70.741	0.000	0.000	0.000	0.000	0.000
597	A	601	ALA	0	0.074	0.040	72.775	0.000	0.000	0.000	0.000	0.000
598	A	602	SER	0	0.018	0.007	74.538	0.000	0.000	0.000	0.000	0.000
599	A	603	GLN	0	-0.054	-0.042	76.114	0.000	0.000	0.000	0.000	0.000
600	A	604	PRO	0	0.057	0.047	73.191	0.000	0.000	0.000	0.000	0.000
601	A	605	GLY	0	0.015	0.017	70.418	0.000	0.000	0.000	0.000	0.000
602	A	606	LYS	1	0.836	0.919	71.505	-0.004	-0.004	0.000	0.000	0.000
603	A	607	NME	0	0.020	0.014	69.659	0.000	0.000	0.000	0.000	0.000
604	A	701	CL-	-1	-0.819	-0.875	18.037	-0.203	-0.203	0.000	0.000	0.000
605	A	702	CL-	-1	-0.879	-0.928	77.900	0.004	0.004	0.000	0.000	0.000
606	A	703	NA+	1	0.513	0.890	27.906	0.071	0.071	0.000	0.000	0.000
607	A	704	NA+	1	-0.007	0.546	25.798	0.032	0.032	0.000	0.000	0.000
608	A	705	HOH	0	0.001	0.013	20.044	0.003	0.003	0.000	0.000	0.000
609	A	706	HOH	0	0.051	0.040	6.221	-0.065	-0.065	0.000	0.000	0.000
610	A	707	HOH	0	-0.019	-0.012	25.525	0.002	0.002	0.000	0.000	0.000
611	A	708	HOH	0	0.008	-0.004	23.215	-0.001	-0.001	0.000	0.000	0.000
612	A	710	HOH	0	-0.039	-0.040	21.477	-0.003	-0.003	0.000	0.000	0.000
613	A	711	HOH	0	-0.015	-0.011	28.059	-0.003	-0.003	0.000	0.000	0.000
614	A	712	HOH	0	-0.040	-0.028	31.201	0.001	0.001	0.000	0.000	0.000
615	A	713	HOH	0	-0.007	-0.013	26.630	0.002	0.002	0.000	0.000	0.000
616	A	714	HOH	0	-0.065	-0.049	33.534	0.000	0.000	0.000	0.000	0.000
617	A	715	HOH	0	-0.006	-0.008	30.051	-0.001	-0.001	0.000	0.000	0.000
618	A	716	HOH	0	-0.046	-0.031	32.206	-0.002	-0.002	0.000	0.000	0.000
619	A	717	HOH	0	-0.015	-0.017	31.757	-0.001	-0.001	0.000	0.000	0.000
620	A	719	HOH	0	0.045	-0.015	29.557	-0.003	-0.003	0.000	0.000	0.000
621	A	721	HOH	0	0.038	0.025	34.589	-0.002	-0.002	0.000	0.000	0.000
622	A	722	HOH	0	-0.049	-0.034	36.269	0.000	0.000	0.000	0.000	0.000
623	A	723	HOH	0	-0.019	-0.028	34.122	0.001	0.001	0.000	0.000	0.000
624	A	725	HOH	0	-0.033	-0.042	37.540	0.000	0.000	0.000	0.000	0.000
625	A	726	HOH	0	0.023	0.030	36.755	0.001	0.001	0.000	0.000	0.000
626	A	727	HOH	0	-0.033	-0.034	36.744	-0.001	-0.001	0.000	0.000	0.000
627	A	728	HOH	0	-0.002	-0.010	36.292	0.000	0.000	0.000	0.000	0.000
628	A	729	HOH	0	-0.008	-0.014	28.812	-0.002	-0.002	0.000	0.000	0.000
629	A	730	HOH	0	-0.014	-0.011	27.945	0.000	0.000	0.000	0.000	0.000
630	A	731	HOH	0	-0.005	-0.004	22.311	-0.001	-0.001	0.000	0.000	0.000
631	A	732	HOH	0	-0.009	-0.013	30.086	0.000	0.000	0.000	0.000	0.000
632	A	733	HOH	0	-0.030	-0.022	37.178	0.001	0.001	0.000	0.000	0.000
633	A	734	HOH	0	0.015	0.003	39.758	0.000	0.000	0.000	0.000	0.000
634	A	735	HOH	0	-0.008	-0.008	38.794	0.000	0.000	0.000	0.000	0.000
635	A	736	HOH	0	0.002	0.009	38.701	0.001	0.001	0.000	0.000	0.000
636	A	739	HOH	0	0.002	0.000	37.408	0.000	0.000	0.000	0.000	0.000
637	A	740	HOH	0	0.026	-0.005	36.583	0.000	0.000	0.000	0.000	0.000
638	A	741	HOH	0	-0.013	0.000	37.647	0.001	0.001	0.000	0.000	0.000
639	A	742	HOH	0	-0.018	-0.005	38.534	0.000	0.000	0.000	0.000	0.000
640	A	743	HOH	0	0.006	-0.003	32.579	0.001	0.001	0.000	0.000	0.000
641	A	744	HOH	0	-0.003	-0.031	37.764	0.000	0.000	0.000	0.000	0.000
642	A	746	HOH	0	0.054	0.045	34.732	0.001	0.001	0.000	0.000	0.000
643	A	747	HOH	0	-0.031	-0.027	18.855	0.003	0.003	0.000	0.000	0.000
644	A	750	HOH	0	0.001	0.003	13.713	0.020	0.020	0.000	0.000	0.000
645	A	751	HOH	0	-0.002	-0.009	22.586	-0.002	-0.002	0.000	0.000	0.000
646	A	752	HOH	0	-0.029	-0.018	20.709	-0.001	-0.001	0.000	0.000	0.000
647	A	753	HOH	0	-0.014	-0.025	18.659	-0.001	-0.001	0.000	0.000	0.000
648	A	754	HOH	0	-0.026	-0.023	20.650	0.000	0.000	0.000	0.000	0.000
649	A	755	HOH	0	-0.018	-0.018	15.160	0.000	0.000	0.000	0.000	0.000
650	A	756	HOH	0	0.035	0.026	33.327	0.001	0.001	0.000	0.000	0.000
651	A	757	HOH	0	-0.021	-0.020	43.149	0.001	0.001	0.000	0.000	0.000
652	A	758	HOH	0	0.039	0.013	45.246	0.000	0.000	0.000	0.000	0.000
653	A	759	HOH	0	0.016	0.004	29.976	0.000	0.000	0.000	0.000	0.000
654	A	760	HOH	0	-0.020	-0.021	44.723	0.000	0.000	0.000	0.000	0.000
655	A	761	HOH	0	-0.030	-0.016	40.545	-0.001	-0.001	0.000	0.000	0.000
656	A	762	HOH	0	0.003	0.020	26.119	-0.003	-0.003	0.000	0.000	0.000
657	A	763	HOH	0	-0.015	-0.022	40.400	-0.001	-0.001	0.000	0.000	0.000
658	A	764	HOH	0	-0.034	-0.035	42.748	0.000	0.000	0.000	0.000	0.000
659	A	766	HOH	0	-0.016	-0.022	42.270	0.000	0.000	0.000	0.000	0.000
660	A	767	HOH	0	-0.046	-0.039	43.122	0.000	0.000	0.000	0.000	0.000
661	A	768	HOH	0	0.014	0.016	42.823	0.000	0.000	0.000	0.000	0.000
662	A	769	HOH	0	-0.012	-0.010	47.598	0.000	0.000	0.000	0.000	0.000
663	A	770	HOH	0	-0.005	-0.004	50.550	0.000	0.000	0.000	0.000	0.000
664	A	771	HOH	0	0.014	0.005	52.075	0.000	0.000	0.000	0.000	0.000
665	A	772	HOH	0	-0.024	-0.014	54.998	0.000	0.000	0.000	0.000	0.000
666	A	774	HOH	0	-0.051	-0.044	58.931	0.000	0.000	0.000	0.000	0.000
667	A	775	HOH	0	0.026	0.007	54.633	0.000	0.000	0.000	0.000	0.000
668	A	777	HOH	0	-0.026	-0.029	70.370	0.000	0.000	0.000	0.000	0.000
669	A	778	HOH	0	-0.038	-0.026	66.174	0.000	0.000	0.000	0.000	0.000
670	A	779	HOH	0	-0.031	-0.016	69.217	0.000	0.000	0.000	0.000	0.000
671	A	780	HOH	0	-0.002	0.003	68.101	0.000	0.000	0.000	0.000	0.000
672	A	782	HOH	0	-0.026	-0.030	56.378	0.000	0.000	0.000	0.000	0.000
673	A	783	HOH	0	-0.028	-0.028	52.137	0.000	0.000	0.000	0.000	0.000
674	A	785	HOH	0	-0.043	-0.037	57.919	0.000	0.000	0.000	0.000	0.000
675	A	786	HOH	0	0.022	0.006	49.086	0.000	0.000	0.000	0.000	0.000
676	A	787	HOH	0	-0.027	-0.023	47.055	0.000	0.000	0.000	0.000	0.000
677	A	789	HOH	0	0.020	0.010	43.364	0.000	0.000	0.000	0.000	0.000
678	A	790	HOH	0	-0.022	-0.027	46.282	-0.001	-0.001	0.000	0.000	0.000
679	A	791	HOH	0	0.012	-0.021	55.121	0.000	0.000	0.000	0.000	0.000
680	A	792	HOH	0	-0.032	-0.046	58.103	0.000	0.000	0.000	0.000	0.000
681	A	793	HOH	0	-0.020	-0.027	51.887	0.000	0.000	0.000	0.000	0.000
682	A	794	HOH	0	0.000	-0.009	54.759	0.000	0.000	0.000	0.000	0.000
683	A	795	HOH	0	-0.001	0.004	50.777	0.000	0.000	0.000	0.000	0.000
684	A	800	HOH	0	-0.065	-0.045	41.105	0.000	0.000	0.000	0.000	0.000
685	A	801	HOH	0	-0.018	-0.011	53.055	0.000	0.000	0.000	0.000	0.000
686	A	802	HOH	0	0.004	-0.001	56.050	0.000	0.000	0.000	0.000	0.000
687	A	803	HOH	0	0.010	-0.001	53.342	0.000	0.000	0.000	0.000	0.000
688	A	804	HOH	0	-0.005	0.000	55.426	0.000	0.000	0.000	0.000	0.000
689	A	805	HOH	0	0.015	0.005	55.888	0.000	0.000	0.000	0.000	0.000
690	A	806	HOH	0	-0.007	0.003	56.203	0.000	0.000	0.000	0.000	0.000
691	A	807	HOH	0	0.027	0.030	46.066	0.001	0.001	0.000	0.000	0.000
692	A	808	HOH	0	0.028	0.015	55.731	0.000	0.000	0.000	0.000	0.000
693	A	809	HOH	0	0.025	0.013	57.501	0.000	0.000	0.000	0.000	0.000
694	A	810	HOH	0	-0.014	-0.020	67.962	0.000	0.000	0.000	0.000	0.000
695	A	811	HOH	0	-0.014	-0.014	68.352	0.000	0.000	0.000	0.000	0.000
696	A	812	HOH	0	0.020	0.005	70.564	0.000	0.000	0.000	0.000	0.000
697	A	813	HOH	0	-0.058	-0.042	58.649	0.000	0.000	0.000	0.000	0.000
698	A	815	HOH	0	-0.019	-0.021	65.688	0.000	0.000	0.000	0.000	0.000
699	A	816	HOH	0	-0.018	-0.001	70.351	0.000	0.000	0.000	0.000	0.000
700	A	817	HOH	0	0.025	0.017	68.926	0.000	0.000	0.000	0.000	0.000
701	A	818	HOH	0	0.004	0.015	55.257	0.000	0.000	0.000	0.000	0.000
702	A	820	HOH	0	-0.037	-0.035	71.912	0.000	0.000	0.000	0.000	0.000
703	A	823	HOH	0	0.011	-0.003	75.605	0.000	0.000	0.000	0.000	0.000
704	A	824	HOH	0	-0.019	-0.006	72.250	0.000	0.000	0.000	0.000	0.000
705	A	826	HOH	0	0.008	0.000	74.614	0.000	0.000	0.000	0.000	0.000
706	A	828	HOH	0	0.007	-0.001	76.914	0.000	0.000	0.000	0.000	0.000
707	A	829	HOH	0	-0.005	-0.022	65.827	0.000	0.000	0.000	0.000	0.000
708	A	830	HOH	0	-0.016	-0.014	70.031	0.000	0.000	0.000	0.000	0.000
709	A	831	HOH	0	-0.006	-0.006	58.170	0.000	0.000	0.000	0.000	0.000
710	A	832	HOH	0	-0.010	-0.013	58.551	0.000	0.000	0.000	0.000	0.000
711	A	833	HOH	0	-0.001	0.009	57.621	0.000	0.000	0.000	0.000	0.000
712	A	834	HOH	0	-0.006	-0.016	60.233	0.000	0.000	0.000	0.000	0.000
713	A	835	HOH	0	-0.007	-0.010	62.843	0.000	0.000	0.000	0.000	0.000
714	A	839	HOH	0	-0.018	-0.013	66.002	0.000	0.000	0.000	0.000	0.000
715	A	840	HOH	0	-0.025	-0.020	64.245	0.000	0.000	0.000	0.000	0.000
716	A	842	HOH	0	-0.037	-0.035	75.717	0.000	0.000	0.000	0.000	0.000
717	A	843	HOH	0	-0.031	-0.032	80.998	0.000	0.000	0.000	0.000	0.000
718	A	846	HOH	0	-0.050	-0.045	69.967	0.000	0.000	0.000	0.000	0.000
719	A	847	HOH	0	0.004	0.011	72.038	0.000	0.000	0.000	0.000	0.000
720	A	848	HOH	0	-0.046	-0.041	78.447	0.000	0.000	0.000	0.000	0.000
721	A	850	HOH	0	0.019	0.018	63.967	0.000	0.000	0.000	0.000	0.000
722	A	851	HOH	0	-0.033	-0.021	55.435	0.000	0.000	0.000	0.000	0.000
723	A	852	HOH	0	-0.064	-0.047	77.404	0.000	0.000	0.000	0.000	0.000
724	A	855	HOH	0	0.029	0.017	86.316	0.000	0.000	0.000	0.000	0.000
725	A	856	HOH	0	-0.011	-0.009	78.094	0.000	0.000	0.000	0.000	0.000
726	A	857	HOH	0	0.021	0.016	81.258	0.000	0.000	0.000	0.000	0.000
727	A	860	HOH	0	-0.016	-0.017	9.268	-0.029	-0.029	0.000	0.000	0.000
728	A	862	HOH	0	-0.034	-0.029	18.548	0.009	0.009	0.000	0.000	0.000
729	A	865	HOH	0	-0.002	-0.023	30.420	0.001	0.001	0.000	0.000	0.000
730	A	866	HOH	0	-0.018	0.001	25.205	-0.004	-0.004	0.000	0.000	0.000
731	A	867	HOH	0	-0.057	-0.072	22.287	0.001	0.001	0.000	0.000	0.000
732	A	868	HOH	0	0.002	0.005	26.789	-0.002	-0.002	0.000	0.000	0.000
733	A	870	HOH	0	-0.008	-0.008	19.902	0.002	0.002	0.000	0.000	0.000
734	A	872	HOH	0	-0.034	-0.031	23.627	-0.002	-0.002	0.000	0.000	0.000
735	A	874	HOH	0	0.052	-0.004	26.848	-0.003	-0.003	0.000	0.000	0.000
736	A	875	HOH	0	0.035	0.037	32.707	0.000	0.000	0.000	0.000	0.000
737	A	876	HOH	0	-0.031	-0.029	34.204	0.000	0.000	0.000	0.000	0.000
738	A	878	HOH	0	0.028	0.014	36.905	0.000	0.000	0.000	0.000	0.000
739	A	880	HOH	0	-0.018	-0.028	36.790	0.000	0.000	0.000	0.000	0.000
740	A	881	HOH	0	-0.044	-0.032	39.964	0.001	0.001	0.000	0.000	0.000
741	A	884	HOH	0	-0.022	-0.026	36.699	0.000	0.000	0.000	0.000	0.000
742	A	885	HOH	0	-0.020	-0.016	36.734	0.000	0.000	0.000	0.000	0.000
743	A	887	HOH	0	0.002	0.028	37.781	-0.001	-0.001	0.000	0.000	0.000
744	A	890	HOH	0	0.012	0.012	39.704	-0.001	-0.001	0.000	0.000	0.000
745	A	891	HOH	0	-0.019	-0.018	39.158	0.000	0.000	0.000	0.000	0.000
746	A	893	HOH	0	-0.012	0.000	40.613	0.000	0.000	0.000	0.000	0.000
747	A	894	HOH	0	-0.006	0.002	39.332	0.000	0.000	0.000	0.000	0.000
748	A	895	HOH	0	-0.044	-0.050	34.091	0.000	0.000	0.000	0.000	0.000
749	A	896	HOH	0	0.019	0.017	19.790	0.005	0.005	0.000	0.000	0.000
750	A	897	HOH	0	-0.041	-0.023	16.670	0.006	0.006	0.000	0.000	0.000
751	A	898	HOH	0	-0.042	-0.033	17.475	0.006	0.006	0.000	0.000	0.000
752	A	899	HOH	0	-0.043	-0.032	15.842	0.011	0.011	0.000	0.000	0.000
753	A	901	HOH	0	0.016	0.003	40.152	-0.001	-0.001	0.000	0.000	0.000
754	A	902	HOH	0	-0.021	-0.021	45.798	0.000	0.000	0.000	0.000	0.000
755	A	903	HOH	0	-0.002	-0.005	42.877	0.000	0.000	0.000	0.000	0.000
756	A	904	HOH	0	-0.025	-0.024	44.937	0.000	0.000	0.000	0.000	0.000
757	A	905	HOH	0	-0.007	-0.001	44.814	0.000	0.000	0.000	0.000	0.000
758	A	908	HOH	0	-0.042	-0.025	50.008	0.000	0.000	0.000	0.000	0.000
759	A	909	HOH	0	0.002	0.007	50.298	0.000	0.000	0.000	0.000	0.000
760	A	911	HOH	0	-0.072	-0.046	40.598	0.001	0.001	0.000	0.000	0.000
761	A	912	HOH	0	-0.036	-0.031	83.790	0.000	0.000	0.000	0.000	0.000
762	A	913	HOH	0	-0.004	-0.010	44.660	0.000	0.000	0.000	0.000	0.000
763	A	915	HOH	0	0.018	0.013	48.085	0.000	0.000	0.000	0.000	0.000
764	A	918	HOH	0	-0.014	-0.012	40.375	-0.001	-0.001	0.000	0.000	0.000
765	A	920	HOH	0	0.021	0.018	54.840	0.000	0.000	0.000	0.000	0.000
766	A	921	HOH	0	-0.009	0.004	44.997	0.000	0.000	0.000	0.000	0.000
767	A	923	HOH	0	0.007	0.009	49.416	0.000	0.000	0.000	0.000	0.000
768	A	925	HOH	0	-0.061	-0.048	58.778	0.000	0.000	0.000	0.000	0.000
769	A	926	HOH	0	-0.013	-0.008	53.305	0.000	0.000	0.000	0.000	0.000
770	A	927	HOH	0	-0.005	-0.002	45.852	0.001	0.001	0.000	0.000	0.000
771	A	928	HOH	0	-0.035	-0.049	45.261	0.000	0.000	0.000	0.000	0.000
772	A	930	HOH	0	0.015	-0.004	60.622	0.000	0.000	0.000	0.000	0.000
773	A	931	HOH	0	-0.003	-0.018	64.513	0.000	0.000	0.000	0.000	0.000
774	A	932	HOH	0	-0.044	-0.028	69.605	0.000	0.000	0.000	0.000	0.000
775	A	933	HOH	0	-0.029	-0.028	55.182	0.000	0.000	0.000	0.000	0.000
776	A	934	HOH	0	-0.002	0.000	48.354	0.000	0.000	0.000	0.000	0.000
777	A	936	HOH	0	-0.051	-0.037	46.824	-0.001	-0.001	0.000	0.000	0.000
778	A	937	HOH	0	-0.013	-0.012	52.113	0.000	0.000	0.000	0.000	0.000
779	A	938	HOH	0	-0.012	-0.016	55.177	0.000	0.000	0.000	0.000	0.000
780	A	940	HOH	0	-0.033	-0.041	50.404	0.000	0.000	0.000	0.000	0.000
781	A	941	HOH	0	-0.023	-0.048	51.652	0.000	0.000	0.000	0.000	0.000
782	A	942	HOH	0	-0.036	-0.044	56.811	0.000	0.000	0.000	0.000	0.000
783	A	943	HOH	0	-0.063	-0.049	56.670	0.000	0.000	0.000	0.000	0.000
784	A	944	HOH	0	-0.020	-0.018	54.946	0.000	0.000	0.000	0.000	0.000
785	A	945	HOH	0	-0.011	-0.020	62.836	0.000	0.000	0.000	0.000	0.000
786	A	946	HOH	0	-0.032	-0.020	71.652	0.000	0.000	0.000	0.000	0.000
787	A	947	HOH	0	-0.030	-0.020	58.956	0.000	0.000	0.000	0.000	0.000
788	A	948	HOH	0	-0.005	-0.002	70.528	0.000	0.000	0.000	0.000	0.000
789	A	950	HOH	0	0.003	-0.004	71.334	0.000	0.000	0.000	0.000	0.000
790	A	951	HOH	0	0.021	0.014	71.653	0.000	0.000	0.000	0.000	0.000
791	A	953	HOH	0	-0.029	-0.020	68.421	0.000	0.000	0.000	0.000	0.000
792	A	954	HOH	0	0.006	-0.006	68.615	0.000	0.000	0.000	0.000	0.000
793	A	955	HOH	0	-0.024	-0.015	62.799	0.000	0.000	0.000	0.000	0.000
794	A	957	HOH	0	-0.025	-0.019	74.380	0.000	0.000	0.000	0.000	0.000
795	A	958	HOH	0	-0.017	0.008	71.630	0.000	0.000	0.000	0.000	0.000
796	A	960	HOH	0	-0.017	-0.025	64.456	0.000	0.000	0.000	0.000	0.000
797	A	961	HOH	0	0.005	0.006	75.159	0.000	0.000	0.000	0.000	0.000
798	A	962	HOH	0	-0.021	-0.014	67.847	0.000	0.000	0.000	0.000	0.000
799	A	964	HOH	0	-0.020	-0.019	61.365	0.000	0.000	0.000	0.000	0.000
800	A	965	HOH	0	-0.039	-0.029	80.696	0.000	0.000	0.000	0.000	0.000
801	A	968	HOH	0	-0.040	-0.021	75.346	0.000	0.000	0.000	0.000	0.000
802	A	969	HOH	0	-0.007	-0.011	78.428	0.000	0.000	0.000	0.000	0.000
803	A	970	HOH	0	0.030	0.026	76.790	0.000	0.000	0.000	0.000	0.000
804	A	971	HOH	0	-0.027	-0.030	79.516	0.000	0.000	0.000	0.000	0.000
805	A	973	HOH	0	-0.025	-0.014	78.755	0.000	0.000	0.000	0.000	0.000
806	A	974	HOH	0	0.007	0.009	77.798	0.000	0.000	0.000	0.000	0.000
807	A	975	HOH	0	-0.038	-0.030	62.227	0.000	0.000	0.000	0.000	0.000
808	A	977	HOH	0	-0.038	-0.026	63.065	0.000	0.000	0.000	0.000	0.000
809	A	978	HOH	0	-0.043	-0.031	66.104	0.000	0.000	0.000	0.000	0.000
810	A	979	HOH	0	-0.027	-0.028	80.003	0.000	0.000	0.000	0.000	0.000
811	A	980	HOH	0	-0.014	-0.018	69.480	0.000	0.000	0.000	0.000	0.000
812	A	981	HOH	0	-0.023	-0.037	82.660	0.000	0.000	0.000	0.000	0.000
813	A	982	HOH	0	-0.030	-0.026	82.632	0.000	0.000	0.000	0.000	0.000
814	A	984	HOH	0	-0.040	-0.021	80.706	0.000	0.000	0.000	0.000	0.000
815	A	985	HOH	0	0.002	0.010	77.357	0.000	0.000	0.000	0.000	0.000
816	A	986	HOH	0	-0.035	-0.040	17.190	0.011	0.011	0.000	0.000	0.000
817	A	987	HOH	0	-0.045	-0.031	11.733	0.046	0.046	0.000	0.000	0.000
818	A	988	HOH	0	0.025	0.017	9.769	-0.059	-0.059	0.000	0.000	0.000
819	A	989	HOH	0	-0.024	-0.024	14.616	-0.022	-0.022	0.000	0.000	0.000
820	A	990	HOH	0	-0.014	-0.009	14.915	-0.013	-0.013	0.000	0.000	0.000
821	A	991	HOH	0	-0.004	0.001	79.324	0.000	0.000	0.000	0.000	0.000
822	A	992	HOH	0	0.009	-0.006	19.478	-0.007	-0.007	0.000	0.000	0.000
823	A	994	HOH	0	0.020	0.011	25.136	-0.001	-0.001	0.000	0.000	0.000
824	A	995	HOH	0	-0.019	-0.016	26.724	0.000	0.000	0.000	0.000	0.000
825	A	996	HOH	0	-0.045	-0.028	30.353	0.001	0.001	0.000	0.000	0.000
826	A	998	HOH	0	0.013	0.022	78.815	0.000	0.000	0.000	0.000	0.000
827	A	1002	HOH	0	-0.029	-0.019	36.172	0.001	0.001	0.000	0.000	0.000
828	A	1003	HOH	0	0.056	0.031	39.169	0.000	0.000	0.000	0.000	0.000
829	A	1006	HOH	0	0.035	0.023	21.608	0.002	0.002	0.000	0.000	0.000
830	A	1007	HOH	0	-0.014	-0.024	34.035	0.000	0.000	0.000	0.000	0.000
831	A	1009	HOH	0	-0.015	-0.008	38.423	-0.001	-0.001	0.000	0.000	0.000
832	A	1012	HOH	0	0.029	0.023	50.806	0.000	0.000	0.000	0.000	0.000
833	A	1013	HOH	0	-0.019	-0.013	52.511	0.000	0.000	0.000	0.000	0.000
834	A	1014	HOH	0	-0.032	-0.021	49.523	0.000	0.000	0.000	0.000	0.000
835	A	1015	HOH	0	-0.008	-0.016	42.666	-0.001	-0.001	0.000	0.000	0.000
836	A	1016	HOH	0	-0.028	-0.019	53.783	0.000	0.000	0.000	0.000	0.000
837	A	1021	HOH	0	-0.064	-0.048	40.768	0.000	0.000	0.000	0.000	0.000
838	A	1022	HOH	0	-0.036	-0.026	60.377	0.000	0.000	0.000	0.000	0.000
839	A	1023	HOH	0	-0.012	-0.002	68.636	0.000	0.000	0.000	0.000	0.000
840	A	1024	HOH	0	-0.009	-0.009	71.252	0.000	0.000	0.000	0.000	0.000
841	A	1025	HOH	0	-0.019	-0.026	65.581	0.000	0.000	0.000	0.000	0.000
842	A	1026	HOH	0	-0.005	-0.008	58.984	0.000	0.000	0.000	0.000	0.000
843	A	1028	HOH	0	0.041	0.029	57.281	0.000	0.000	0.000	0.000	0.000
844	A	1032	HOH	0	-0.037	-0.032	64.176	0.000	0.000	0.000	0.000	0.000
845	A	1033	HOH	0	-0.012	-0.005	70.503	0.000	0.000	0.000	0.000	0.000
846	A	1038	HOH	0	-0.008	-0.060	34.924	0.001	0.001	0.000	0.000	0.000
847	A	1039	HOH	0	0.021	-0.025	29.379	-0.001	-0.001	0.000	0.000	0.000
848	A	1040	HOH	0	-0.037	-0.030	18.079	-0.006	-0.006	0.000	0.000	0.000
849	A	1041	HOH	0	0.021	0.024	22.548	0.004	0.004	0.000	0.000	0.000
850	A	1042	HOH	0	-0.053	-0.036	35.510	-0.001	-0.001	0.000	0.000	0.000
851	A	1043	HOH	0	-0.007	-0.008	80.537	0.000	0.000	0.000	0.000	0.000
852	A	1044	HOH	0	-0.031	-0.019	29.639	0.000	0.000	0.000	0.000	0.000
853	A	1046	HOH	0	-0.037	-0.033	43.863	0.000	0.000	0.000	0.000	0.000
854	A	1047	HOH	0	-0.020	-0.010	61.740	0.000	0.000	0.000	0.000	0.000
855	A	1048	HOH	0	0.002	-0.003	42.077	0.000	0.000	0.000	0.000	0.000
856	A	1050	HOH	0	0.004	-0.007	44.882	0.000	0.000	0.000	0.000	0.000
857	A	1052	HOH	0	0.008	-0.008	33.337	0.001	0.001	0.000	0.000	0.000
858	A	1055	HOH	0	-0.053	-0.036	45.924	0.000	0.000	0.000	0.000	0.000
859	A	1056	HOH	0	-0.049	-0.064	69.756	0.000	0.000	0.000	0.000	0.000
860	A	1057	HOH	0	-0.011	-0.016	80.325	0.000	0.000	0.000	0.000	0.000
861	A	1058	HOH	0	-0.009	-0.007	64.057	0.000	0.000	0.000	0.000	0.000
862	A	1059	HOH	0	-0.017	-0.025	39.226	0.000	0.000	0.000	0.000	0.000
863	A	1063	HOH	0	-0.003	-0.006	29.064	0.000	0.000	0.000	0.000	0.000
864	A	1064	HOH	0	-0.032	-0.046	66.644	0.000	0.000	0.000	0.000	0.000
865	A	1065	HOH	0	-0.052	-0.034	37.259	-0.001	-0.001	0.000	0.000	0.000
866	A	1067	HOH	0	-0.001	-0.014	60.195	0.000	0.000	0.000	0.000	0.000
867	A	1069	HOH	0	-0.016	-0.013	57.123	0.000	0.000	0.000	0.000	0.000
868	A	1070	HOH	0	0.086	0.086	37.462	-0.001	-0.001	0.000	0.000	0.000
869	A	1071	HOH	0	-0.060	-0.037	69.554	0.000	0.000	0.000	0.000	0.000
870	A	1072	HOH	0	-0.042	-0.063	38.162	-0.001	-0.001	0.000	0.000	0.000
871	A	1074	HOH	0	0.073	0.009	24.398	0.004	0.004	0.000	0.000	0.000
872	A	1077	HOH	0	0.011	0.007	68.043	0.000	0.000	0.000	0.000	0.000
873	A	1078	HOH	0	-0.019	-0.022	31.789	0.001	0.001	0.000	0.000	0.000
874	A	1079	HOH	0	0.008	0.012	82.514	0.000	0.000	0.000	0.000	0.000
875	A	1081	HOH	0	-0.023	-0.034	65.096	0.000	0.000	0.000	0.000	0.000
876	A	1082	HOH	0	-0.028	-0.029	44.812	-0.001	-0.001	0.000	0.000	0.000
877	A	1083	HOH	0	-0.005	-0.008	23.281	-0.004	-0.004	0.000	0.000	0.000
878	A	1085	HOH	0	-0.036	-0.021	37.933	-0.001	-0.001	0.000	0.000	0.000
879	A	1086	HOH	0	-0.024	-0.019	17.039	-0.004	-0.004	0.000	0.000	0.000
880	A	1090	HOH	0	-0.025	-0.039	11.351	0.016	0.016	0.000	0.000	0.000
881	A	1091	HOH	0	-0.042	-0.030	23.629	0.003	0.003	0.000	0.000	0.000
882	A	1092	HOH	0	-0.005	-0.014	83.092	0.000	0.000	0.000	0.000	0.000
883	A	1094	HOH	0	-0.010	-0.011	83.357	0.000	0.000	0.000	0.000	0.000
884	A	1097	HOH	0	0.031	0.021	57.998	0.000	0.000	0.000	0.000	0.000
885	A	1098	HOH	0	-0.047	-0.038	23.633	0.001	0.001	0.000	0.000	0.000
886	A	1101	HOH	0	-0.015	-0.010	67.639	0.000	0.000	0.000	0.000	0.000
887	A	1103	HOH	0	-0.032	-0.029	63.976	0.000	0.000	0.000	0.000	0.000
888	A	1104	HOH	0	-0.017	-0.018	37.107	-0.001	-0.001	0.000	0.000	0.000
889	A	1105	HOH	0	0.036	-0.013	24.571	0.003	0.003	0.000	0.000	0.000
890	A	1107	HOH	0	0.042	0.026	10.141	0.002	0.002	0.000	0.000	0.000
891	A	1108	HOH	0	-0.051	-0.043	49.518	0.000	0.000	0.000	0.000	0.000
892	A	1109	HOH	0	-0.018	-0.022	26.342	-0.002	-0.002	0.000	0.000	0.000
893	A	1110	HOH	0	0.002	-0.001	83.980	0.000	0.000	0.000	0.000	0.000
894	A	1112	HOH	0	-0.013	-0.009	31.863	0.002	0.002	0.000	0.000	0.000
895	A	1115	HOH	0	-0.024	-0.020	76.260	0.000	0.000	0.000	0.000	0.000
896	A	1116	HOH	0	-0.017	-0.013	63.181	0.000	0.000	0.000	0.000	0.000
897	A	1118	HOH	0	-0.019	-0.012	60.186	0.000	0.000	0.000	0.000	0.000
898	A	1119	HOH	0	-0.029	-0.022	75.071	0.000	0.000	0.000	0.000	0.000
899	A	1120	HOH	0	-0.038	-0.024	73.842	0.000	0.000	0.000	0.000	0.000
900	A	1121	HOH	0	-0.044	-0.032	72.534	0.000	0.000	0.000	0.000	0.000
901	A	1122	HOH	0	0.001	0.003	70.798	0.000	0.000	0.000	0.000	0.000
902	A	1123	HOH	0	-0.018	-0.029	49.937	0.000	0.000	0.000	0.000	0.000
903	A	1126	HOH	0	-0.036	-0.021	10.639	0.010	0.010	0.000	0.000	0.000
904	A	1127	HOH	0	0.029	0.020	39.375	0.000	0.000	0.000	0.000	0.000
905	A	1129	HOH	0	0.028	0.018	76.656	0.000	0.000	0.000	0.000	0.000
906	A	1130	HOH	0	-0.018	-0.011	39.069	0.000	0.000	0.000	0.000	0.000
907	A	1132	HOH	0	0.032	0.023	45.523	0.000	0.000	0.000	0.000	0.000
908	A	1133	HOH	0	-0.047	-0.058	48.088	0.000	0.000	0.000	0.000	0.000
909	A	1134	HOH	0	-0.009	-0.009	78.311	0.000	0.000	0.000	0.000	0.000
910	A	1137	HOH	0	-0.015	-0.019	32.095	-0.001	-0.001	0.000	0.000	0.000
911	A	1138	HOH	0	-0.071	-0.056	71.983	0.000	0.000	0.000	0.000	0.000
912	A	1139	HOH	0	-0.043	-0.024	66.408	0.000	0.000	0.000	0.000	0.000
913	A	1140	HOH	0	0.012	0.010	64.892	0.000	0.000	0.000	0.000	0.000
914	A	1144	HOH	0	-0.029	-0.052	24.657	-0.001	-0.001	0.000	0.000	0.000
915	A	1145	HOH	0	-0.030	-0.027	20.539	0.001	0.001	0.000	0.000	0.000
916	A	1146	HOH	0	-0.025	-0.024	78.538	0.000	0.000	0.000	0.000	0.000
917	A	1148	HOH	0	0.025	0.016	56.927	0.000	0.000	0.000	0.000	0.000
918	A	1149	HOH	0	-0.042	-0.030	36.499	-0.001	-0.001	0.000	0.000	0.000
919	A	1150	HOH	0	-0.003	-0.010	40.200	0.000	0.000	0.000	0.000	0.000
920	A	1151	HOH	0	0.026	0.031	22.475	-0.004	-0.004	0.000	0.000	0.000
921	A	1153	HOH	0	-0.066	-0.045	50.610	0.000	0.000	0.000	0.000	0.000
922	A	1157	HOH	0	0.012	0.020	43.422	0.001	0.001	0.000	0.000	0.000
923	A	1158	HOH	0	-0.003	-0.004	15.064	-0.006	-0.006	0.000	0.000	0.000
924	A	1159	HOH	0	-0.043	-0.034	55.094	0.000	0.000	0.000	0.000	0.000
925	A	1160	HOH	0	-0.014	-0.020	75.696	0.000	0.000	0.000	0.000	0.000
926	A	1161	HOH	0	0.006	-0.010	29.127	-0.001	-0.001	0.000	0.000	0.000
927	A	1162	HOH	0	-0.017	-0.025	46.292	0.000	0.000	0.000	0.000	0.000
928	A	1165	HOH	0	-0.053	-0.048	57.360	0.000	0.000	0.000	0.000	0.000
929	A	1167	HOH	0	0.044	0.014	71.621	0.000	0.000	0.000	0.000	0.000
930	A	1168	HOH	0	0.013	0.009	51.035	0.000	0.000	0.000	0.000	0.000
931	A	1169	HOH	0	0.022	0.023	36.670	0.001	0.001	0.000	0.000	0.000
932	A	1170	HOH	0	-0.031	-0.014	52.371	0.000	0.000	0.000	0.000	0.000
933	A	1171	HOH	0	-0.037	-0.030	50.429	0.000	0.000	0.000	0.000	0.000
934	A	1174	HOH	0	-0.015	-0.019	75.286	0.000	0.000	0.000	0.000	0.000
935	A	1176	HOH	0	-0.029	-0.017	41.025	0.000	0.000	0.000	0.000	0.000
936	A	1179	HOH	0	-0.042	-0.039	55.807	0.000	0.000	0.000	0.000	0.000
937	A	1180	HOH	0	-0.003	-0.016	78.847	0.000	0.000	0.000	0.000	0.000
938	A	1182	HOH	0	-0.049	-0.055	27.822	-0.001	-0.001	0.000	0.000	0.000
939	A	1183	HOH	0	0.027	0.014	67.595	0.000	0.000	0.000	0.000	0.000
940	A	1185	HOH	0	-0.027	-0.022	21.691	0.002	0.002	0.000	0.000	0.000
941	A	1186	HOH	0	-0.030	-0.019	56.271	0.000	0.000	0.000	0.000	0.000
942	A	1190	HOH	0	0.026	0.033	80.447	0.000	0.000	0.000	0.000	0.000
943	A	1192	HOH	0	-0.017	-0.017	74.994	0.000	0.000	0.000	0.000	0.000
944	A	1193	HOH	0	-0.048	-0.032	23.512	-0.004	-0.004	0.000	0.000	0.000
945	A	1194	HOH	0	0.017	0.010	42.642	-0.001	-0.001	0.000	0.000	0.000
946	A	1195	HOH	0	-0.004	0.004	41.118	0.000	0.000	0.000	0.000	0.000
947	A	1196	HOH	0	-0.033	-0.023	48.551	0.000	0.000	0.000	0.000	0.000
948	A	1198	HOH	0	-0.009	-0.028	75.590	0.000	0.000	0.000	0.000	0.000
949	A	1199	HOH	0	0.023	0.012	70.671	0.000	0.000	0.000	0.000	0.000
950	A	1201	HOH	0	-0.035	-0.022	80.519	0.000	0.000	0.000	0.000	0.000
951	A	1202	HOH	0	-0.051	-0.030	42.670	0.001	0.001	0.000	0.000	0.000
952	A	1203	HOH	0	-0.031	-0.018	19.414	-0.008	-0.008	0.000	0.000	0.000
953	A	1204	HOH	0	-0.044	-0.035	37.470	0.000	0.000	0.000	0.000	0.000
954	A	1211	HOH	0	-0.021	-0.027	73.576	0.000	0.000	0.000	0.000	0.000
955	A	1214	HOH	0	0.021	-0.010	26.018	-0.003	-0.003	0.000	0.000	0.000
956	A	1215	HOH	0	-0.009	-0.015	80.251	0.000	0.000	0.000	0.000	0.000
957	A	1216	HOH	0	-0.035	-0.026	62.927	0.000	0.000	0.000	0.000	0.000
958	A	1219	HOH	0	-0.021	-0.015	84.947	0.000	0.000	0.000	0.000	0.000
959	A	1220	HOH	0	0.021	0.017	33.170	0.002	0.002	0.000	0.000	0.000
960	A	1221	HOH	0	-0.020	-0.020	42.839	0.000	0.000	0.000	0.000	0.000
961	A	1224	HOH	0	-0.022	-0.018	19.716	-0.005	-0.005	0.000	0.000	0.000
962	A	1226	HOH	0	0.037	0.021	37.469	-0.001	-0.001	0.000	0.000	0.000
963	A	1227	HOH	0	-0.008	0.004	68.380	0.000	0.000	0.000	0.000	0.000
964	A	1228	HOH	0	0.027	0.023	79.478	0.000	0.000	0.000	0.000	0.000
965	A	1229	HOH	0	0.005	0.000	61.935	0.000	0.000	0.000	0.000	0.000
966	A	1230	HOH	0	-0.054	-0.038	20.285	0.001	0.001	0.000	0.000	0.000
967	A	1231	HOH	0	-0.021	-0.029	43.097	0.000	0.000	0.000	0.000	0.000
968	A	1232	HOH	0	-0.055	-0.043	59.372	0.000	0.000	0.000	0.000	0.000
969	A	1234	HOH	0	0.031	0.032	47.527	0.000	0.000	0.000	0.000	0.000
970	A	1238	HOH	0	-0.041	-0.030	69.480	0.000	0.000	0.000	0.000	0.000
971	A	1239	HOH	0	-0.052	-0.041	70.270	0.000	0.000	0.000	0.000	0.000
972	A	1242	HOH	0	-0.039	-0.024	68.817	0.000	0.000	0.000	0.000	0.000
973	A	1244	HOH	0	-0.014	-0.012	64.472	0.000	0.000	0.000	0.000	0.000

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