FMO DATABASE

FMODB ID: P4LQN

Calculation Name: 1IJQ-A-Xray30

Preferred Name: LDL receptor

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1IJQ

Chain ID: A

ChEMBL ID: CHEMBL3311

UniProt ID: P01130

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	622
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-6350136.964293
FMO2-HF: Nuclear repulsion	6203517.318311
FMO2-HF: Total energy	-146619.645982
FMO2-MP2: Total energy	-147036.799782

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:377:ILE)

Summations of interaction energy for fragment #1(A:377:ILE)

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.
-14.77	-3.092	3.086	-5.676	-9.085	-0.033

Interaction energy analysis for fragmet #1(A:377:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.012

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

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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	379	TYR	0	0.007	-0.014	2.792	-6.146	-0.700	1.267	-2.318	-4.395	-0.012
4	A	380	LEU	0	-0.004	0.004	4.694	0.492	0.546	-0.001	-0.009	-0.043	0.000
5	A	381	PHE	0	-0.024	-0.025	7.448	-0.129	-0.129	0.000	0.000	0.000	0.000
6	A	382	PHE	0	0.010	-0.009	10.851	0.105	0.105	0.000	0.000	0.000	0.000
7	A	383	THR	0	-0.017	-0.003	14.244	-0.029	-0.029	0.000	0.000	0.000	0.000
8	A	384	ASN	0	0.018	0.005	17.473	0.025	0.025	0.000	0.000	0.000	0.000
9	A	385	ARG	1	0.958	0.991	19.352	0.178	0.178	0.000	0.000	0.000	0.000
10	A	386	HIS	0	-0.024	-0.017	22.197	0.016	0.016	0.000	0.000	0.000	0.000
11	A	387	GLU	-1	-0.771	-0.850	17.704	-0.418	-0.418	0.000	0.000	0.000	0.000
12	A	388	VAL	0	0.015	0.022	13.594	0.019	0.019	0.000	0.000	0.000	0.000
13	A	389	ARG	1	0.840	0.909	13.086	0.400	0.400	0.000	0.000	0.000	0.000
14	A	390	LYS	1	0.824	0.908	6.107	2.104	2.104	0.000	0.000	0.000	0.000
15	A	391	MET	0	-0.029	0.012	7.545	0.106	0.106	0.000	0.000	0.000	0.000
16	A	392	THR	0	-0.024	-0.020	3.003	-0.575	-0.055	0.164	-0.140	-0.544	0.000
17	A	393	LEU	0	0.001	0.000	4.768	0.297	0.390	-0.001	-0.006	-0.086	0.000
18	A	394	ASP	-1	-0.719	-0.758	5.170	-1.151	-1.063	-0.001	0.000	-0.087	0.000
19	A	395	ARG	1	0.834	0.918	7.888	0.401	0.401	0.000	0.000	0.000	0.000
20	A	396	SER	0	-0.019	-0.044	5.863	-0.118	-0.118	0.000	0.000	0.000	0.000
21	A	397	GLU	-1	-0.785	-0.867	3.298	-5.738	-4.646	0.092	-0.475	-0.709	-0.004
22	A	398	TYR	0	0.034	0.030	7.356	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	399	THR	0	0.007	0.024	9.885	0.131	0.131	0.000	0.000	0.000	0.000
24	A	400	SER	0	-0.013	0.000	12.023	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	401	LEU	0	-0.014	0.003	10.674	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	402	ILE	0	0.005	0.018	13.562	0.034	0.034	0.000	0.000	0.000	0.000
27	A	403	PRO	0	0.048	0.042	17.030	0.030	0.030	0.000	0.000	0.000	0.000
28	A	404	ASN	0	0.011	0.005	19.747	0.031	0.031	0.000	0.000	0.000	0.000
29	A	405	LEU	0	0.013	0.016	19.751	0.024	0.024	0.000	0.000	0.000	0.000
30	A	406	ARG	1	0.789	0.915	23.679	0.167	0.167	0.000	0.000	0.000	0.000
31	A	407	ASN	0	0.052	0.037	25.820	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	408	VAL	0	-0.047	0.011	20.139	0.015	0.015	0.000	0.000	0.000	0.000
33	A	409	VAL	0	0.061	0.028	22.658	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	410	ALA	0	-0.007	0.004	20.673	0.010	0.010	0.000	0.000	0.000	0.000
35	A	411	LEU	0	-0.021	-0.015	14.089	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	412	ASP	-1	-0.632	-0.802	16.326	-0.066	-0.066	0.000	0.000	0.000	0.000
37	A	413	THR	0	-0.041	-0.007	11.913	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	414	GLU	-1	-0.749	-0.834	14.823	0.006	0.006	0.000	0.000	0.000	0.000
39	A	415	VAL	0	0.022	-0.002	8.428	-0.057	-0.057	0.000	0.000	0.000	0.000
40	A	416	ALA	0	-0.005	-0.001	10.602	-0.075	-0.075	0.000	0.000	0.000	0.000
41	A	417	SER	0	0.017	0.009	11.966	-0.026	-0.026	0.000	0.000	0.000	0.000
42	A	418	ASN	0	0.041	0.042	10.468	-0.102	-0.102	0.000	0.000	0.000	0.000
43	A	419	ARG	1	0.828	0.917	12.830	0.070	0.070	0.000	0.000	0.000	0.000
44	A	420	ILE	0	0.001	0.007	13.769	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	421	TYR	0	-0.008	-0.043	16.533	0.027	0.027	0.000	0.000	0.000	0.000
46	A	422	TRP	0	-0.006	-0.018	18.868	-0.026	-0.026	0.000	0.000	0.000	0.000
47	A	423	SER	0	0.024	0.022	21.040	0.017	0.017	0.000	0.000	0.000	0.000
48	A	424	ASP	-1	-0.722	-0.847	23.975	-0.193	-0.193	0.000	0.000	0.000	0.000
49	A	425	LEU	0	0.072	0.021	26.007	0.013	0.013	0.000	0.000	0.000	0.000
50	A	426	SER	0	-0.072	-0.016	28.600	0.010	0.010	0.000	0.000	0.000	0.000
51	A	427	GLN	0	0.041	0.004	30.288	0.001	0.001	0.000	0.000	0.000	0.000
52	A	428	ARG	1	0.819	0.940	30.633	0.085	0.085	0.000	0.000	0.000	0.000
53	A	429	MET	0	-0.022	-0.008	28.818	0.009	0.009	0.000	0.000	0.000	0.000
54	A	430	ILE	0	0.019	0.037	24.355	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	431	CYS	0	-0.028	-0.013	23.345	0.012	0.012	0.000	0.000	0.000	0.000
56	A	432	SER	0	0.028	0.022	20.895	0.000	0.000	0.000	0.000	0.000	0.000
57	A	433	THR	0	0.030	0.026	17.460	0.018	0.018	0.000	0.000	0.000	0.000
58	A	434	GLN	0	0.017	0.023	15.843	0.025	0.025	0.000	0.000	0.000	0.000
59	A	435	LEU	0	0.011	0.019	11.588	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	436	NME	0	0.048	0.037	14.900	0.032	0.032	0.000	0.000	0.000	0.000
61	A	443	ACE	0	0.012	-0.004	22.780	0.000	0.000	0.000	0.000	0.000	0.000
62	A	444	TYR	0	0.005	-0.013	20.278	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	445	ASP	-1	-0.798	-0.867	23.868	-0.140	-0.140	0.000	0.000	0.000	0.000
64	A	446	THR	0	-0.004	-0.003	25.525	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	447	VAL	0	-0.023	0.010	24.475	0.008	0.008	0.000	0.000	0.000	0.000
66	A	448	ILE	0	0.005	-0.002	27.849	0.013	0.013	0.000	0.000	0.000	0.000
67	A	449	SER	0	0.000	-0.010	30.190	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	450	ARG	1	0.935	0.986	32.879	0.045	0.045	0.000	0.000	0.000	0.000
69	A	451	ASP	-1	-0.944	-0.961	34.976	-0.042	-0.042	0.000	0.000	0.000	0.000
70	A	452	ILE	0	0.028	0.024	29.847	0.004	0.004	0.000	0.000	0.000	0.000
71	A	453	GLN	0	-0.039	-0.029	33.801	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	454	ALA	0	0.081	-0.008	30.802	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	455	PRO	0	-0.002	0.018	27.234	0.007	0.007	0.000	0.000	0.000	0.000
74	A	456	ASP	-1	-0.763	-0.887	26.036	-0.102	-0.102	0.000	0.000	0.000	0.000
75	A	457	GLY	0	0.053	0.039	23.359	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	458	LEU	0	-0.042	-0.009	21.046	0.009	0.009	0.000	0.000	0.000	0.000
77	A	459	ALA	0	0.078	0.070	20.602	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	460	VAL	0	-0.031	-0.011	18.518	0.007	0.007	0.000	0.000	0.000	0.000
79	A	461	ASP	-1	-0.738	-0.841	19.286	0.096	0.096	0.000	0.000	0.000	0.000
80	A	462	TRP	0	0.030	-0.006	16.439	-0.026	-0.026	0.000	0.000	0.000	0.000
81	A	463	ILE	0	-0.027	0.030	18.474	0.006	0.006	0.000	0.000	0.000	0.000
82	A	464	HIS	0	0.002	-0.021	20.648	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	465	SER	0	-0.038	0.012	21.101	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	466	ASN	0	0.007	0.011	22.782	-0.018	-0.018	0.000	0.000	0.000	0.000
85	A	467	ILE	0	-0.021	-0.007	22.490	0.002	0.002	0.000	0.000	0.000	0.000
86	A	468	TYR	0	0.010	-0.016	24.206	0.008	0.008	0.000	0.000	0.000	0.000
87	A	469	TRP	0	0.000	-0.024	25.101	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	470	THR	0	-0.010	0.003	27.129	0.007	0.007	0.000	0.000	0.000	0.000
89	A	471	ASP	-1	-0.674	-0.837	29.134	-0.068	-0.068	0.000	0.000	0.000	0.000
90	A	472	SER	0	0.030	0.033	30.898	0.008	0.008	0.000	0.000	0.000	0.000
91	A	473	VAL	0	-0.018	0.009	32.825	0.005	0.005	0.000	0.000	0.000	0.000
92	A	474	LEU	0	-0.058	-0.024	35.444	0.005	0.005	0.000	0.000	0.000	0.000
93	A	475	GLY	0	0.046	0.041	35.507	0.005	0.005	0.000	0.000	0.000	0.000
94	A	476	THR	0	-0.064	-0.028	34.458	0.005	0.005	0.000	0.000	0.000	0.000
95	A	477	VAL	0	0.059	0.027	29.667	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	478	SER	0	-0.030	-0.012	30.697	0.007	0.007	0.000	0.000	0.000	0.000
97	A	479	VAL	0	0.003	0.011	27.684	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	480	ALA	0	0.032	0.011	28.211	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	481	ASP	-1	-0.710	-0.805	27.184	-0.033	-0.033	0.000	0.000	0.000	0.000
100	A	482	THR	0	-0.001	-0.019	21.725	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	483	LYS	1	0.945	0.984	24.322	0.048	0.048	0.000	0.000	0.000	0.000
102	A	484	GLY	0	0.020	0.017	27.264	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	485	VAL	0	-0.085	-0.028	29.801	0.002	0.002	0.000	0.000	0.000	0.000
104	A	486	LYS	1	0.861	0.935	31.835	0.013	0.013	0.000	0.000	0.000	0.000
105	A	487	ARG	1	0.834	0.895	31.775	0.042	0.042	0.000	0.000	0.000	0.000
106	A	488	LYS	1	0.766	0.899	33.223	0.002	0.002	0.000	0.000	0.000	0.000
107	A	489	THR	0	0.014	0.002	33.693	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	490	LEU	0	-0.038	-0.002	31.049	0.004	0.004	0.000	0.000	0.000	0.000
109	A	491	PHE	0	0.056	0.027	32.778	0.004	0.004	0.000	0.000	0.000	0.000
110	A	492	ARG	1	0.901	0.917	36.125	0.017	0.017	0.000	0.000	0.000	0.000
111	A	493	GLU	-1	-0.780	-0.840	38.276	0.001	0.001	0.000	0.000	0.000	0.000
112	A	494	ASN	0	0.025	0.000	39.139	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	495	GLY	0	0.054	0.037	40.257	0.003	0.003	0.000	0.000	0.000	0.000
114	A	496	SER	0	-0.062	-0.009	36.075	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	497	LYS	1	0.858	0.908	33.273	0.035	0.035	0.000	0.000	0.000	0.000
116	A	498	PRO	0	-0.047	-0.002	30.789	0.000	0.000	0.000	0.000	0.000	0.000
117	A	499	ARG	1	0.829	0.892	24.899	0.087	0.087	0.000	0.000	0.000	0.000
118	A	500	ALA	0	0.058	0.072	22.653	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	501	ILE	0	-0.008	-0.015	23.132	0.017	0.017	0.000	0.000	0.000	0.000
120	A	502	VAL	0	0.045	0.071	19.904	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	503	VAL	0	-0.001	-0.018	20.708	0.004	0.004	0.000	0.000	0.000	0.000
122	A	504	ASP	-1	-0.689	-0.839	20.736	0.193	0.193	0.000	0.000	0.000	0.000
123	A	505	PRO	0	0.014	-0.001	19.956	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	506	VAL	0	0.044	0.058	20.187	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	507	HIS	0	-0.027	-0.011	22.996	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	508	GLY	0	0.004	0.006	25.721	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	509	PHE	0	-0.030	-0.017	26.327	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	510	MET	0	-0.026	0.015	25.540	0.003	0.003	0.000	0.000	0.000	0.000
129	A	511	TYR	0	0.003	-0.036	24.685	0.001	0.001	0.000	0.000	0.000	0.000
130	A	512	TRP	0	-0.021	-0.019	25.733	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	513	THR	0	0.006	0.006	26.104	0.007	0.007	0.000	0.000	0.000	0.000
132	A	514	ASP	-1	-0.697	-0.855	28.570	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	515	TRP	0	0.053	0.025	30.369	0.006	0.006	0.000	0.000	0.000	0.000
134	A	516	GLY	0	-0.004	0.005	32.881	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	517	THR	0	-0.038	-0.017	36.452	0.001	0.001	0.000	0.000	0.000	0.000
136	A	518	PRO	0	0.008	0.006	39.132	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	519	ALA	0	0.014	0.018	33.510	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	520	LYS	1	0.828	0.919	33.396	0.005	0.005	0.000	0.000	0.000	0.000
139	A	521	ILE	0	0.038	0.032	27.503	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	522	LYS	1	0.747	0.897	30.580	0.003	0.003	0.000	0.000	0.000	0.000
141	A	523	LYS	1	0.844	0.907	29.491	-0.087	-0.087	0.000	0.000	0.000	0.000
142	A	524	GLY	0	0.026	0.003	30.227	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	525	GLY	0	0.013	0.020	30.135	0.008	0.008	0.000	0.000	0.000	0.000
144	A	526	LEU	0	-0.018	-0.009	25.090	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	527	ASN	0	0.043	0.015	29.380	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	528	GLY	0	-0.002	-0.011	32.597	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	529	VAL	0	-0.068	-0.012	34.418	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	530	ASP	-1	-0.808	-0.910	35.255	0.044	0.044	0.000	0.000	0.000	0.000
149	A	531	ILE	0	0.004	-0.007	34.809	0.001	0.001	0.000	0.000	0.000	0.000
150	A	532	TYR	0	-0.035	-0.008	34.121	0.001	0.001	0.000	0.000	0.000	0.000
151	A	533	SER	0	0.036	0.024	34.732	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	534	LEU	0	0.001	0.017	29.338	0.001	0.001	0.000	0.000	0.000	0.000
153	A	535	VAL	0	0.033	0.030	30.122	0.005	0.005	0.000	0.000	0.000	0.000
154	A	536	THR	0	0.010	-0.006	33.307	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	537	GLU	-1	-0.830	-0.887	35.908	0.017	0.017	0.000	0.000	0.000	0.000
156	A	538	ASN	0	-0.029	0.000	34.388	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	539	ILE	0	0.022	0.032	30.658	0.001	0.001	0.000	0.000	0.000	0.000
158	A	540	GLN	0	-0.060	-0.016	32.572	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	541	TRP	0	-0.021	-0.027	30.528	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	542	PRO	0	-0.041	0.004	28.042	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	543	ASN	0	0.024	0.020	24.645	0.002	0.002	0.000	0.000	0.000	0.000
162	A	544	GLY	0	0.036	0.023	21.534	0.004	0.004	0.000	0.000	0.000	0.000
163	A	545	ILE	0	-0.028	-0.030	21.506	0.016	0.016	0.000	0.000	0.000	0.000
164	A	546	THR	0	0.037	0.026	16.628	0.005	0.005	0.000	0.000	0.000	0.000
165	A	547	LEU	0	0.013	0.007	18.509	0.007	0.007	0.000	0.000	0.000	0.000
166	A	548	ASP	-1	-0.769	-0.864	16.726	0.427	0.427	0.000	0.000	0.000	0.000
167	A	549	LEU	0	-0.033	-0.033	17.224	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	550	LEU	0	-0.022	-0.019	14.849	-0.028	-0.028	0.000	0.000	0.000	0.000
169	A	551	SER	0	0.037	0.028	18.842	-0.017	-0.017	0.000	0.000	0.000	0.000
170	A	552	GLY	0	0.021	0.033	20.850	-0.027	-0.027	0.000	0.000	0.000	0.000
171	A	553	ARG	1	0.727	0.846	20.697	-0.167	-0.167	0.000	0.000	0.000	0.000
172	A	554	LEU	0	0.021	0.017	20.966	0.008	0.008	0.000	0.000	0.000	0.000
173	A	555	TYR	0	0.004	-0.003	18.987	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	556	TRP	0	0.008	-0.014	21.837	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	557	VAL	0	0.028	0.028	21.332	0.006	0.006	0.000	0.000	0.000	0.000
176	A	558	ASP	-1	-0.688	-0.850	24.270	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	559	SER	0	0.000	-0.027	26.353	0.001	0.001	0.000	0.000	0.000	0.000
178	A	560	LYS	1	0.945	0.987	28.458	0.024	0.024	0.000	0.000	0.000	0.000
179	A	561	LEU	0	-0.071	-0.033	30.897	0.001	0.001	0.000	0.000	0.000	0.000
180	A	562	HIS	1	0.856	0.967	28.073	0.044	0.044	0.000	0.000	0.000	0.000
181	A	563	SER	0	0.060	0.007	26.825	0.001	0.001	0.000	0.000	0.000	0.000
182	A	564	ILE	0	0.025	0.013	20.298	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	565	SER	0	-0.006	-0.006	24.206	0.010	0.010	0.000	0.000	0.000	0.000
184	A	566	SER	0	0.026	0.011	22.999	0.009	0.009	0.000	0.000	0.000	0.000
185	A	567	ILE	0	-0.043	-0.010	24.888	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	568	ASP	-1	-0.719	-0.834	25.467	0.158	0.158	0.000	0.000	0.000	0.000
187	A	569	VAL	0	0.046	0.020	24.799	-0.016	-0.016	0.000	0.000	0.000	0.000
188	A	570	ASN	0	0.040	0.037	27.505	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	571	GLY	0	0.026	0.015	30.120	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	572	GLY	0	-0.006	0.010	31.140	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	573	ASN	0	-0.010	-0.018	28.974	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	574	ARG	1	0.834	0.907	28.633	-0.030	-0.030	0.000	0.000	0.000	0.000
193	A	575	LYS	1	0.859	0.916	26.520	-0.127	-0.127	0.000	0.000	0.000	0.000
194	A	576	THR	0	0.025	0.020	27.445	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	577	ILE	0	-0.125	-0.038	21.712	0.006	0.006	0.000	0.000	0.000	0.000
196	A	578	LEU	0	-0.012	-0.009	22.589	0.001	0.001	0.000	0.000	0.000	0.000
197	A	579	GLU	-1	-0.865	-0.938	25.683	0.007	0.007	0.000	0.000	0.000	0.000
198	A	580	ASP	-1	-0.850	-0.923	25.841	-0.041	-0.041	0.000	0.000	0.000	0.000
199	A	581	GLU	-1	-0.906	-0.970	27.813	-0.041	-0.041	0.000	0.000	0.000	0.000
200	A	582	LYS	1	0.910	0.950	27.902	0.052	0.052	0.000	0.000	0.000	0.000
201	A	583	ARG	1	0.901	0.953	22.692	0.043	0.043	0.000	0.000	0.000	0.000
202	A	584	LEU	0	-0.029	0.011	22.308	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	585	ALA	0	0.059	0.040	25.314	0.008	0.008	0.000	0.000	0.000	0.000
204	A	586	HIS	0	-0.063	-0.063	26.003	0.003	0.003	0.000	0.000	0.000	0.000
205	A	587	PRO	0	0.035	0.043	22.922	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	588	PHE	0	-0.007	-0.005	21.762	0.010	0.010	0.000	0.000	0.000	0.000
207	A	589	SER	0	0.037	0.017	18.066	0.011	0.011	0.000	0.000	0.000	0.000
208	A	590	LEU	0	-0.023	-0.014	16.836	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	591	ALA	0	0.000	0.007	12.663	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	592	VAL	0	-0.027	-0.017	13.982	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	593	PHE	0	0.014	-0.007	6.091	-0.053	-0.053	0.000	0.000	0.000	0.000
212	A	594	GLU	-1	-0.934	-0.943	7.476	1.268	1.268	0.000	0.000	0.000	0.000
213	A	595	ASP	-1	-0.883	-0.951	11.610	0.255	0.255	0.000	0.000	0.000	0.000
214	A	596	LYS	1	0.852	0.912	11.847	-0.125	-0.125	0.000	0.000	0.000	0.000
215	A	597	VAL	0	-0.025	-0.012	14.281	0.028	0.028	0.000	0.000	0.000	0.000
216	A	598	PHE	0	-0.007	-0.015	10.129	-0.054	-0.054	0.000	0.000	0.000	0.000
217	A	599	TRP	0	-0.020	-0.036	14.620	0.018	0.018	0.000	0.000	0.000	0.000
218	A	600	THR	0	0.015	0.013	16.639	-0.018	-0.018	0.000	0.000	0.000	0.000
219	A	601	ASP	-1	-0.758	-0.876	18.566	-0.079	-0.079	0.000	0.000	0.000	0.000
220	A	602	ILE	0	0.021	0.003	22.103	-0.016	-0.016	0.000	0.000	0.000	0.000
221	A	603	ILE	0	-0.027	0.002	24.471	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	604	ASN	0	-0.022	0.001	22.739	0.005	0.005	0.000	0.000	0.000	0.000
223	A	605	GLU	-1	-0.867	-0.902	22.400	-0.175	-0.175	0.000	0.000	0.000	0.000
224	A	606	ALA	0	0.007	-0.014	18.856	-0.022	-0.022	0.000	0.000	0.000	0.000
225	A	607	ILE	0	-0.002	0.002	13.121	0.011	0.011	0.000	0.000	0.000	0.000
226	A	608	PHE	0	-0.009	0.004	16.068	-0.017	-0.017	0.000	0.000	0.000	0.000
227	A	609	SER	0	0.045	0.045	13.242	0.004	0.004	0.000	0.000	0.000	0.000
228	A	610	ALA	0	0.005	0.001	15.305	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	611	ASN	0	0.080	0.050	16.685	0.025	0.025	0.000	0.000	0.000	0.000
230	A	612	ARG	1	0.859	0.943	15.667	-0.300	-0.300	0.000	0.000	0.000	0.000
231	A	613	LEU	0	-0.060	-0.021	18.949	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	614	THR	0	0.014	-0.009	21.899	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	615	GLY	0	0.058	0.044	21.810	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	616	SER	0	0.003	0.011	22.194	-0.024	-0.024	0.000	0.000	0.000	0.000
235	A	617	ASP	-1	-0.869	-0.935	18.666	0.060	0.060	0.000	0.000	0.000	0.000
236	A	618	VAL	0	0.010	0.000	18.173	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	619	ASN	0	-0.078	-0.032	15.161	-0.019	-0.019	0.000	0.000	0.000	0.000
238	A	620	LEU	0	0.003	0.009	16.531	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	621	LEU	0	-0.024	-0.013	10.538	-0.015	-0.015	0.000	0.000	0.000	0.000
240	A	622	ALA	0	0.017	0.001	13.180	-0.082	-0.082	0.000	0.000	0.000	0.000
241	A	623	GLU	-1	-0.775	-0.850	15.485	-0.267	-0.267	0.000	0.000	0.000	0.000
242	A	624	ASN	0	-0.052	-0.029	19.187	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	625	LEU	0	-0.050	-0.007	16.521	-0.016	-0.016	0.000	0.000	0.000	0.000
244	A	626	LEU	0	-0.014	-0.019	20.515	0.031	0.031	0.000	0.000	0.000	0.000
245	A	627	SER	0	0.028	0.022	21.919	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	628	PRO	0	0.076	0.042	18.429	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	629	GLU	-1	-0.774	-0.854	19.857	-0.126	-0.126	0.000	0.000	0.000	0.000
248	A	630	ASP	-1	-0.694	-0.793	18.631	-0.129	-0.129	0.000	0.000	0.000	0.000
249	A	631	MET	0	-0.067	-0.016	12.740	-0.069	-0.069	0.000	0.000	0.000	0.000
250	A	632	VAL	0	0.001	0.022	11.800	0.061	0.061	0.000	0.000	0.000	0.000
251	A	633	LEU	0	0.014	0.010	7.425	-0.137	-0.137	0.000	0.000	0.000	0.000
252	A	634	PHE	0	-0.021	0.002	6.586	0.288	0.288	0.000	0.000	0.000	0.000
253	A	635	HIS	0	0.146	0.041	3.898	-3.006	-2.526	0.006	-0.209	-0.277	0.001
254	A	636	ASN	0	0.041	0.035	6.125	-0.145	-0.145	0.000	0.000	0.000	0.000
255	A	637	LEU	0	-0.016	-0.003	7.983	-0.222	-0.222	0.000	0.000	0.000	0.000
256	A	638	THR	0	-0.004	0.023	9.931	-0.165	-0.165	0.000	0.000	0.000	0.000
257	A	639	GLN	0	-0.005	0.004	11.655	-0.115	-0.115	0.000	0.000	0.000	0.000
258	A	640	PRO	0	0.038	0.044	13.614	0.026	0.026	0.000	0.000	0.000	0.000
259	A	641	ARG	1	0.924	0.944	14.466	-0.374	-0.374	0.000	0.000	0.000	0.000
260	A	642	GLY	0	0.064	0.018	17.186	0.007	0.007	0.000	0.000	0.000	0.000
261	A	643	VAL	0	-0.026	0.001	20.876	-0.011	-0.011	0.000	0.000	0.000	0.000
262	A	644	ASN	0	0.086	0.058	23.797	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	645	TRP	0	-0.003	-0.024	25.217	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	646	CYS	0	0.019	0.016	28.473	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	647	GLU	-1	-0.726	-0.811	27.171	0.025	0.025	0.000	0.000	0.000	0.000
266	A	648	ARG	1	0.904	0.976	28.152	-0.086	-0.086	0.000	0.000	0.000	0.000
267	A	649	THR	0	-0.028	-0.008	29.180	0.004	0.004	0.000	0.000	0.000	0.000
268	A	650	THR	0	0.060	0.016	31.931	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	651	LEU	0	-0.051	-0.003	33.888	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	652	SER	0	0.034	0.036	33.120	0.002	0.002	0.000	0.000	0.000	0.000
271	A	653	ASN	0	0.076	0.060	32.001	0.001	0.001	0.000	0.000	0.000	0.000
272	A	654	GLY	0	0.083	0.043	33.032	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	655	GLY	0	-0.044	-0.015	34.615	0.001	0.001	0.000	0.000	0.000	0.000
274	A	656	CYS	0	-0.054	0.004	35.395	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	657	GLN	0	0.049	0.049	37.642	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	658	TYR	0	0.007	-0.005	36.375	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	659	LEU	0	0.019	0.017	31.554	0.000	0.000	0.000	0.000	0.000	0.000
278	A	660	CYS	0	-0.067	-0.013	31.760	0.008	0.008	0.000	0.000	0.000	0.000
279	A	661	LEU	0	0.041	0.015	29.838	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	662	PRO	0	0.040	0.013	26.608	0.003	0.003	0.000	0.000	0.000	0.000
281	A	663	ALA	0	-0.031	-0.006	29.537	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	664	PRO	0	-0.015	0.025	30.368	0.011	0.011	0.000	0.000	0.000	0.000
283	A	665	GLN	0	-0.033	-0.010	29.079	0.000	0.000	0.000	0.000	0.000	0.000
284	A	666	ILE	0	0.012	0.012	31.466	0.006	0.006	0.000	0.000	0.000	0.000
285	A	667	ASN	0	0.019	-0.002	34.238	0.003	0.003	0.000	0.000	0.000	0.000
286	A	668	PRO	0	0.041	0.008	35.005	0.001	0.001	0.000	0.000	0.000	0.000
287	A	669	HIS	0	0.001	0.001	36.057	0.001	0.001	0.000	0.000	0.000	0.000
288	A	670	SER	0	-0.053	-0.005	34.138	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	671	PRO	0	0.053	0.038	34.851	0.006	0.006	0.000	0.000	0.000	0.000
290	A	672	LYS	1	0.880	0.928	30.158	-0.115	-0.115	0.000	0.000	0.000	0.000
291	A	673	PHE	0	-0.011	-0.010	30.849	0.002	0.002	0.000	0.000	0.000	0.000
292	A	674	THR	0	-0.012	-0.005	32.905	0.001	0.001	0.000	0.000	0.000	0.000
293	A	675	CYS	0	-0.018	-0.028	34.699	0.000	0.000	0.000	0.000	0.000	0.000
294	A	676	ALA	0	-0.033	0.001	35.451	0.000	0.000	0.000	0.000	0.000	0.000
295	A	677	CYS	0	-0.031	-0.022	37.448	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	678	PRO	0	0.073	0.031	38.666	0.000	0.000	0.000	0.000	0.000	0.000
297	A	679	ASP	-1	-0.711	-0.809	38.558	-0.015	-0.015	0.000	0.000	0.000	0.000
298	A	680	GLY	0	-0.006	0.006	40.953	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	681	MET	0	-0.031	0.006	43.123	0.000	0.000	0.000	0.000	0.000	0.000
300	A	682	LEU	0	0.026	0.007	43.724	0.002	0.002	0.000	0.000	0.000	0.000
301	A	683	LEU	0	0.004	-0.006	40.648	0.000	0.000	0.000	0.000	0.000	0.000
302	A	684	ALA	0	0.010	0.004	43.823	0.000	0.000	0.000	0.000	0.000	0.000
303	A	685	ARG	1	1.010	0.982	45.714	-0.013	-0.013	0.000	0.000	0.000	0.000
304	A	686	ASP	-1	-0.761	-0.831	45.407	0.020	0.020	0.000	0.000	0.000	0.000
305	A	687	MET	0	-0.053	-0.016	41.325	0.003	0.003	0.000	0.000	0.000	0.000
306	A	688	ARG	1	0.958	0.974	40.282	-0.026	-0.026	0.000	0.000	0.000	0.000
307	A	689	SER	0	0.008	-0.017	41.140	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	690	CYS	0	-0.019	-0.005	41.506	0.001	0.001	0.000	0.000	0.000	0.000
309	A	691	LEU	0	-0.061	-0.021	44.243	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	692	THR	-1	-0.785	-0.889	47.202	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	693	HOH	0	-0.019	-0.024	18.838	0.010	0.010	0.000	0.000	0.000	0.000
312	A	694	HOH	0	-0.018	-0.018	18.016	0.014	0.014	0.000	0.000	0.000	0.000
313	A	695	HOH	0	-0.009	-0.014	16.862	0.013	0.013	0.000	0.000	0.000	0.000
314	A	696	HOH	0	-0.002	0.009	31.095	0.001	0.001	0.000	0.000	0.000	0.000
315	A	697	HOH	0	-0.018	-0.014	28.876	0.005	0.005	0.000	0.000	0.000	0.000
316	A	698	HOH	0	-0.042	-0.044	17.897	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	699	HOH	0	-0.011	-0.015	25.446	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	700	HOH	0	0.020	0.012	38.818	0.000	0.000	0.000	0.000	0.000	0.000
319	A	701	HOH	0	-0.004	-0.004	15.341	0.025	0.025	0.000	0.000	0.000	0.000
320	A	702	HOH	0	0.006	0.000	39.318	0.001	0.001	0.000	0.000	0.000	0.000
321	A	703	HOH	0	-0.028	-0.032	19.215	0.006	0.006	0.000	0.000	0.000	0.000
322	A	704	HOH	0	-0.025	-0.024	20.948	0.005	0.005	0.000	0.000	0.000	0.000
323	A	705	HOH	0	-0.035	-0.023	17.706	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	706	HOH	0	0.013	0.012	29.026	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	707	HOH	0	-0.159	-0.123	18.755	0.011	0.011	0.000	0.000	0.000	0.000
326	A	708	HOH	0	-0.024	-0.023	30.712	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	709	HOH	0	-0.041	-0.037	15.165	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	710	HOH	0	0.022	0.009	32.626	0.003	0.003	0.000	0.000	0.000	0.000
329	A	712	HOH	0	0.008	0.007	13.508	-0.037	-0.037	0.000	0.000	0.000	0.000
330	A	713	HOH	0	-0.016	-0.020	23.608	0.001	0.001	0.000	0.000	0.000	0.000
331	A	714	HOH	0	-0.016	-0.016	28.913	0.002	0.002	0.000	0.000	0.000	0.000
332	A	715	HOH	0	-0.018	-0.013	26.770	0.001	0.001	0.000	0.000	0.000	0.000
333	A	716	HOH	0	-0.010	-0.026	34.457	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	717	HOH	0	0.004	-0.013	19.925	0.011	0.011	0.000	0.000	0.000	0.000
335	A	718	HOH	0	-0.048	-0.040	32.329	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	719	HOH	0	0.012	0.009	21.435	-0.011	-0.011	0.000	0.000	0.000	0.000
337	A	720	HOH	0	-0.003	0.001	33.136	0.001	0.001	0.000	0.000	0.000	0.000
338	A	721	HOH	0	0.024	0.016	49.729	0.001	0.001	0.000	0.000	0.000	0.000
339	A	722	HOH	0	-0.039	-0.027	24.255	0.008	0.008	0.000	0.000	0.000	0.000
340	A	723	HOH	0	0.019	-0.013	18.771	0.009	0.009	0.000	0.000	0.000	0.000
341	A	724	HOH	0	0.014	0.015	24.894	-0.008	-0.008	0.000	0.000	0.000	0.000
342	A	725	HOH	0	0.008	-0.001	13.534	0.011	0.011	0.000	0.000	0.000	0.000
343	A	726	HOH	0	-0.006	0.003	15.461	0.014	0.014	0.000	0.000	0.000	0.000
344	A	727	HOH	0	0.020	-0.011	24.801	0.002	0.002	0.000	0.000	0.000	0.000
345	A	728	HOH	0	-0.039	-0.028	26.650	0.004	0.004	0.000	0.000	0.000	0.000
346	A	729	HOH	0	-0.058	-0.044	22.054	-0.007	-0.007	0.000	0.000	0.000	0.000
347	A	730	HOH	0	0.010	-0.001	14.352	-0.024	-0.024	0.000	0.000	0.000	0.000
348	A	731	HOH	0	0.000	-0.004	27.994	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	732	HOH	0	0.016	0.008	34.467	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	733	HOH	0	-0.015	-0.026	30.770	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	734	HOH	0	-0.011	-0.006	36.146	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	735	HOH	0	-0.025	-0.037	30.541	0.002	0.002	0.000	0.000	0.000	0.000
353	A	737	HOH	0	-0.009	-0.022	34.188	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	738	HOH	0	-0.041	-0.025	22.147	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	739	HOH	0	-0.013	-0.009	39.035	0.001	0.001	0.000	0.000	0.000	0.000
356	A	740	HOH	0	0.068	0.052	33.582	0.001	0.001	0.000	0.000	0.000	0.000
357	A	741	HOH	0	0.020	0.002	22.951	-0.007	-0.007	0.000	0.000	0.000	0.000
358	A	742	HOH	0	0.012	-0.002	39.794	0.000	0.000	0.000	0.000	0.000	0.000
359	A	743	HOH	0	0.009	0.007	20.327	-0.012	-0.012	0.000	0.000	0.000	0.000
360	A	744	HOH	0	-0.033	-0.029	32.787	0.001	0.001	0.000	0.000	0.000	0.000
361	A	745	HOH	0	-0.032	-0.016	37.498	0.002	0.002	0.000	0.000	0.000	0.000
362	A	746	HOH	0	0.047	0.032	35.248	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	747	HOH	0	-0.034	-0.019	37.270	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	748	HOH	0	0.004	-0.003	28.368	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	749	HOH	0	-0.036	-0.043	18.012	-0.008	-0.008	0.000	0.000	0.000	0.000
366	A	751	HOH	0	-0.050	-0.043	33.953	0.004	0.004	0.000	0.000	0.000	0.000
367	A	752	HOH	0	-0.037	-0.047	34.287	0.001	0.001	0.000	0.000	0.000	0.000
368	A	755	HOH	0	-0.004	-0.020	34.123	0.002	0.002	0.000	0.000	0.000	0.000
369	A	756	HOH	0	-0.011	-0.016	34.304	0.001	0.001	0.000	0.000	0.000	0.000
370	A	758	HOH	0	0.011	0.005	31.704	0.003	0.003	0.000	0.000	0.000	0.000
371	A	759	HOH	0	-0.009	0.011	26.305	0.005	0.005	0.000	0.000	0.000	0.000
372	A	760	HOH	0	0.013	0.014	20.969	0.012	0.012	0.000	0.000	0.000	0.000
373	A	761	HOH	0	-0.003	-0.003	35.166	0.002	0.002	0.000	0.000	0.000	0.000
374	A	762	HOH	0	-0.018	-0.022	28.378	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	763	HOH	0	-0.010	-0.003	37.315	0.001	0.001	0.000	0.000	0.000	0.000
376	A	765	HOH	0	0.030	0.017	36.893	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	767	HOH	0	-0.048	-0.038	32.210	0.004	0.004	0.000	0.000	0.000	0.000
378	A	768	HOH	0	-0.009	-0.028	8.571	0.041	0.041	0.000	0.000	0.000	0.000
379	A	769	HOH	0	-0.041	-0.045	29.540	0.000	0.000	0.000	0.000	0.000	0.000
380	A	771	HOH	0	0.010	0.012	36.343	0.002	0.002	0.000	0.000	0.000	0.000
381	A	772	HOH	0	-0.064	-0.044	32.098	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	773	HOH	0	0.008	0.013	21.690	-0.012	-0.012	0.000	0.000	0.000	0.000
383	A	776	HOH	0	-0.032	-0.019	9.208	0.027	0.027	0.000	0.000	0.000	0.000
384	A	780	HOH	0	0.003	0.016	15.086	0.027	0.027	0.000	0.000	0.000	0.000
385	A	781	HOH	0	-0.024	-0.017	29.707	0.003	0.003	0.000	0.000	0.000	0.000
386	A	783	HOH	0	-0.005	-0.010	31.656	0.000	0.000	0.000	0.000	0.000	0.000
387	A	784	HOH	0	-0.055	-0.034	13.673	-0.003	-0.003	0.000	0.000	0.000	0.000
388	A	785	HOH	0	0.000	-0.009	26.491	0.005	0.005	0.000	0.000	0.000	0.000
389	A	786	HOH	0	0.030	0.024	14.142	0.010	0.010	0.000	0.000	0.000	0.000
390	A	787	HOH	0	0.026	0.034	36.555	0.002	0.002	0.000	0.000	0.000	0.000
391	A	788	HOH	0	-0.039	-0.034	20.004	0.004	0.004	0.000	0.000	0.000	0.000
392	A	789	HOH	0	0.017	0.016	39.759	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	791	HOH	0	-0.001	-0.003	15.386	0.008	0.008	0.000	0.000	0.000	0.000
394	A	792	HOH	0	0.027	0.008	29.452	0.001	0.001	0.000	0.000	0.000	0.000
395	A	793	HOH	0	-0.006	0.001	21.663	0.003	0.003	0.000	0.000	0.000	0.000
396	A	794	HOH	0	-0.001	0.003	36.338	0.000	0.000	0.000	0.000	0.000	0.000
397	A	795	HOH	0	0.030	0.018	33.195	0.000	0.000	0.000	0.000	0.000	0.000
398	A	796	HOH	0	0.002	-0.011	28.039	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	797	HOH	0	0.041	0.026	37.416	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	799	HOH	0	-0.066	-0.051	21.280	0.000	0.000	0.000	0.000	0.000	0.000
401	A	800	HOH	0	-0.044	-0.045	34.332	0.003	0.003	0.000	0.000	0.000	0.000
402	A	801	HOH	0	-0.002	-0.019	2.486	-0.200	0.369	0.417	-0.412	-0.574	0.000
403	A	802	HOH	0	-0.001	0.009	33.409	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	803	HOH	0	0.028	0.020	33.801	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	804	HOH	0	-0.057	-0.042	17.832	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	805	HOH	0	0.003	0.017	34.412	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	806	HOH	0	-0.014	-0.022	28.438	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	807	HOH	0	0.011	0.006	36.354	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	814	HOH	0	-0.001	-0.012	36.986	0.000	0.000	0.000	0.000	0.000	0.000
410	A	815	HOH	0	-0.006	-0.015	28.448	0.003	0.003	0.000	0.000	0.000	0.000
411	A	817	HOH	0	-0.047	-0.037	41.001	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	818	HOH	0	0.015	0.020	30.118	0.000	0.000	0.000	0.000	0.000	0.000
413	A	819	HOH	0	0.001	0.008	26.356	-0.006	-0.006	0.000	0.000	0.000	0.000
414	A	820	HOH	0	-0.078	-0.070	37.026	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	823	HOH	0	-0.062	-0.040	35.387	0.000	0.000	0.000	0.000	0.000	0.000
416	A	824	HOH	0	-0.026	-0.032	7.575	0.013	0.013	0.000	0.000	0.000	0.000
417	A	825	HOH	0	-0.004	0.015	23.082	0.002	0.002	0.000	0.000	0.000	0.000
418	A	826	HOH	0	-0.019	-0.034	24.689	-0.006	-0.006	0.000	0.000	0.000	0.000
419	A	827	HOH	0	0.022	0.019	9.607	0.020	0.020	0.000	0.000	0.000	0.000
420	A	828	HOH	0	0.015	-0.006	9.736	-0.056	-0.056	0.000	0.000	0.000	0.000
421	A	830	HOH	0	-0.039	-0.038	37.965	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	833	HOH	0	-0.003	0.002	20.488	-0.006	-0.006	0.000	0.000	0.000	0.000
423	A	834	HOH	0	-0.023	-0.012	37.498	0.001	0.001	0.000	0.000	0.000	0.000
424	A	835	HOH	0	-0.018	-0.012	36.816	0.002	0.002	0.000	0.000	0.000	0.000
425	A	836	HOH	0	0.025	0.027	35.172	0.002	0.002	0.000	0.000	0.000	0.000
426	A	837	HOH	0	-0.042	-0.043	36.922	0.000	0.000	0.000	0.000	0.000	0.000
427	A	839	HOH	0	-0.062	-0.059	11.510	0.039	0.039	0.000	0.000	0.000	0.000
428	A	840	HOH	0	-0.018	-0.028	36.574	0.002	0.002	0.000	0.000	0.000	0.000
429	A	841	HOH	0	0.001	-0.020	8.303	-0.143	-0.143	0.000	0.000	0.000	0.000
430	A	842	HOH	0	0.013	0.007	35.142	0.000	0.000	0.000	0.000	0.000	0.000
431	A	845	HOH	0	-0.024	-0.014	37.277	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	846	HOH	0	-0.038	-0.036	25.025	-0.002	-0.002	0.000	0.000	0.000	0.000
433	A	847	HOH	0	-0.014	-0.019	11.453	0.013	0.013	0.000	0.000	0.000	0.000
434	A	848	HOH	0	-0.022	-0.014	25.047	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	850	HOH	0	0.004	-0.007	13.845	0.013	0.013	0.000	0.000	0.000	0.000
436	A	851	HOH	0	-0.012	-0.009	46.466	0.001	0.001	0.000	0.000	0.000	0.000
437	A	852	HOH	0	-0.040	-0.031	21.501	0.001	0.001	0.000	0.000	0.000	0.000
438	A	853	HOH	0	0.036	0.027	39.106	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	854	HOH	0	-0.026	-0.027	35.482	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	855	HOH	0	-0.006	-0.006	13.337	-0.006	-0.006	0.000	0.000	0.000	0.000
441	A	860	HOH	0	0.043	0.045	22.108	-0.010	-0.010	0.000	0.000	0.000	0.000
442	A	861	HOH	0	0.008	-0.002	39.378	0.000	0.000	0.000	0.000	0.000	0.000
443	A	862	HOH	0	-0.008	-0.014	35.807	0.002	0.002	0.000	0.000	0.000	0.000
444	A	863	HOH	0	0.005	-0.001	36.721	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	864	HOH	0	-0.031	-0.049	24.878	0.006	0.006	0.000	0.000	0.000	0.000
446	A	865	HOH	0	-0.056	-0.052	25.291	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	867	HOH	0	-0.028	-0.017	14.048	-0.017	-0.017	0.000	0.000	0.000	0.000
448	A	868	HOH	0	-0.007	-0.027	21.138	0.001	0.001	0.000	0.000	0.000	0.000
449	A	870	HOH	0	-0.026	-0.038	22.014	0.002	0.002	0.000	0.000	0.000	0.000
450	A	871	HOH	0	-0.034	-0.016	27.417	0.001	0.001	0.000	0.000	0.000	0.000
451	A	872	HOH	0	-0.024	-0.026	22.407	0.006	0.006	0.000	0.000	0.000	0.000
452	A	873	HOH	0	0.017	0.011	26.690	0.005	0.005	0.000	0.000	0.000	0.000
453	A	874	HOH	0	-0.010	-0.011	32.868	0.000	0.000	0.000	0.000	0.000	0.000
454	A	875	HOH	0	-0.045	-0.031	33.294	0.001	0.001	0.000	0.000	0.000	0.000
455	A	877	HOH	0	-0.061	-0.049	19.591	0.000	0.000	0.000	0.000	0.000	0.000
456	A	878	HOH	0	0.025	0.016	37.584	0.001	0.001	0.000	0.000	0.000	0.000
457	A	879	HOH	0	0.006	0.018	24.454	0.000	0.000	0.000	0.000	0.000	0.000
458	A	880	HOH	0	-0.039	-0.036	14.261	-0.030	-0.030	0.000	0.000	0.000	0.000
459	A	882	HOH	0	-0.025	-0.030	28.010	0.003	0.003	0.000	0.000	0.000	0.000
460	A	883	HOH	0	-0.004	0.006	35.930	0.002	0.002	0.000	0.000	0.000	0.000
461	A	884	HOH	0	-0.033	-0.022	26.080	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	886	HOH	0	-0.043	-0.032	23.933	-0.002	-0.002	0.000	0.000	0.000	0.000
463	A	888	HOH	0	0.029	0.021	21.941	0.006	0.006	0.000	0.000	0.000	0.000
464	A	889	HOH	0	-0.010	-0.011	36.704	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	890	HOH	0	0.010	0.002	19.156	0.013	0.013	0.000	0.000	0.000	0.000
466	A	891	HOH	0	0.014	-0.006	12.110	-0.031	-0.031	0.000	0.000	0.000	0.000
467	A	893	HOH	0	-0.040	-0.034	36.254	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	894	HOH	0	-0.026	-0.016	36.444	0.000	0.000	0.000	0.000	0.000	0.000
469	A	895	HOH	0	-0.017	0.002	39.625	0.000	0.000	0.000	0.000	0.000	0.000
470	A	898	HOH	0	-0.037	-0.033	12.317	0.057	0.057	0.000	0.000	0.000	0.000
471	A	902	HOH	0	-0.002	-0.019	31.037	0.000	0.000	0.000	0.000	0.000	0.000
472	A	903	HOH	0	-0.031	-0.028	31.485	0.003	0.003	0.000	0.000	0.000	0.000
473	A	904	HOH	0	-0.017	-0.019	38.377	-0.002	-0.002	0.000	0.000	0.000	0.000
474	A	907	HOH	0	-0.045	-0.037	18.831	0.005	0.005	0.000	0.000	0.000	0.000
475	A	908	HOH	0	0.018	0.013	2.983	-0.556	0.404	0.261	-0.644	-0.577	-0.006
476	A	910	HOH	0	-0.010	-0.013	27.748	0.004	0.004	0.000	0.000	0.000	0.000
477	A	913	HOH	0	-0.038	-0.039	2.846	-0.844	0.116	0.123	-0.550	-0.533	-0.004
478	A	914	HOH	0	-0.046	-0.033	40.053	0.001	0.001	0.000	0.000	0.000	0.000
479	A	915	HOH	0	-0.009	0.003	26.651	-0.004	-0.004	0.000	0.000	0.000	0.000
480	A	916	HOH	0	0.002	0.003	31.806	0.000	0.000	0.000	0.000	0.000	0.000
481	A	917	HOH	0	-0.015	0.005	19.784	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	918	HOH	0	-0.024	-0.025	3.075	0.311	0.896	0.007	-0.290	-0.301	0.000
483	A	919	HOH	0	-0.028	-0.015	37.712	0.002	0.002	0.000	0.000	0.000	0.000
484	A	920	HOH	0	-0.025	-0.017	16.181	0.015	0.015	0.000	0.000	0.000	0.000
485	A	922	HOH	0	-0.019	-0.015	21.779	0.006	0.006	0.000	0.000	0.000	0.000
486	A	923	HOH	0	0.009	0.007	43.520	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	924	HOH	0	-0.010	0.001	25.997	0.001	0.001	0.000	0.000	0.000	0.000
488	A	925	HOH	0	0.016	0.016	14.373	0.012	0.012	0.000	0.000	0.000	0.000
489	A	926	HOH	0	-0.043	-0.067	11.508	0.000	0.000	0.000	0.000	0.000	0.000
490	A	927	HOH	0	0.028	0.020	35.332	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	928	HOH	0	0.010	0.006	37.897	0.000	0.000	0.000	0.000	0.000	0.000
492	A	929	HOH	0	-0.047	-0.027	39.030	0.000	0.000	0.000	0.000	0.000	0.000
493	A	930	HOH	0	-0.009	0.002	8.608	0.032	0.032	0.000	0.000	0.000	0.000
494	A	931	HOH	0	-0.007	-0.005	31.009	-0.003	-0.003	0.000	0.000	0.000	0.000
495	A	932	HOH	0	0.037	0.028	15.166	-0.010	-0.010	0.000	0.000	0.000	0.000
496	A	934	HOH	0	-0.044	-0.031	38.664	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	935	HOH	0	0.002	0.001	21.717	0.002	0.002	0.000	0.000	0.000	0.000
498	A	941	HOH	0	0.011	0.005	16.282	-0.017	-0.017	0.000	0.000	0.000	0.000
499	A	943	HOH	0	-0.028	-0.023	30.953	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	945	HOH	0	-0.013	-0.010	47.702	0.000	0.000	0.000	0.000	0.000	0.000
501	A	947	HOH	0	-0.015	-0.018	35.246	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	948	HOH	0	-0.051	-0.038	27.958	-0.002	-0.002	0.000	0.000	0.000	0.000
503	A	950	HOH	0	0.015	0.000	15.062	-0.005	-0.005	0.000	0.000	0.000	0.000
504	A	951	HOH	0	-0.029	-0.030	15.942	0.005	0.005	0.000	0.000	0.000	0.000
505	A	952	HOH	0	-0.012	0.004	41.549	0.001	0.001	0.000	0.000	0.000	0.000
506	A	953	HOH	0	-0.010	-0.006	22.222	-0.008	-0.008	0.000	0.000	0.000	0.000
507	A	954	HOH	0	-0.034	-0.023	34.356	0.002	0.002	0.000	0.000	0.000	0.000
508	A	957	HOH	0	-0.036	-0.025	18.288	-0.017	-0.017	0.000	0.000	0.000	0.000
509	A	961	HOH	0	0.030	0.011	15.341	0.012	0.012	0.000	0.000	0.000	0.000
510	A	966	HOH	0	-0.019	-0.036	47.060	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	968	HOH	0	-0.043	-0.043	25.583	0.002	0.002	0.000	0.000	0.000	0.000
512	A	969	HOH	0	-0.014	-0.008	33.936	0.003	0.003	0.000	0.000	0.000	0.000
513	A	970	HOH	0	-0.031	-0.034	13.317	0.016	0.016	0.000	0.000	0.000	0.000
514	A	971	HOH	0	-0.031	-0.015	36.445	-0.002	-0.002	0.000	0.000	0.000	0.000
515	A	974	HOH	0	-0.033	-0.013	52.411	0.000	0.000	0.000	0.000	0.000	0.000
516	A	975	HOH	0	-0.083	-0.096	27.547	0.004	0.004	0.000	0.000	0.000	0.000
517	A	976	HOH	0	-0.033	-0.026	25.542	-0.004	-0.004	0.000	0.000	0.000	0.000
518	A	979	HOH	0	-0.044	-0.027	35.476	0.001	0.001	0.000	0.000	0.000	0.000
519	A	980	HOH	0	0.036	0.025	30.378	-0.002	-0.002	0.000	0.000	0.000	0.000
520	A	984	HOH	0	0.022	0.011	34.531	0.002	0.002	0.000	0.000	0.000	0.000
521	A	986	HOH	0	0.033	0.022	10.618	-0.066	-0.066	0.000	0.000	0.000	0.000
522	A	987	HOH	0	-0.040	-0.039	47.335	0.001	0.001	0.000	0.000	0.000	0.000
523	A	988	HOH	0	-0.019	-0.013	33.534	-0.002	-0.002	0.000	0.000	0.000	0.000
524	A	989	HOH	0	-0.018	-0.014	31.195	0.002	0.002	0.000	0.000	0.000	0.000
525	A	990	HOH	0	-0.047	-0.028	25.902	-0.003	-0.003	0.000	0.000	0.000	0.000
526	A	991	HOH	0	0.013	0.030	13.979	-0.042	-0.042	0.000	0.000	0.000	0.000
527	A	993	HOH	0	-0.059	-0.045	37.240	0.002	0.002	0.000	0.000	0.000	0.000
528	A	996	HOH	0	-0.033	-0.029	25.861	-0.003	-0.003	0.000	0.000	0.000	0.000
529	A	997	HOH	0	-0.002	-0.002	31.369	0.003	0.003	0.000	0.000	0.000	0.000
530	A	998	HOH	0	-0.053	-0.062	15.944	-0.024	-0.024	0.000	0.000	0.000	0.000
531	A	1003	HOH	0	-0.023	-0.018	44.673	0.001	0.001	0.000	0.000	0.000	0.000
532	A	1007	HOH	0	0.014	0.007	30.909	0.003	0.003	0.000	0.000	0.000	0.000
533	A	1008	HOH	0	0.015	0.013	27.450	0.003	0.003	0.000	0.000	0.000	0.000
534	A	1011	HOH	0	-0.011	-0.013	28.248	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	1013	HOH	0	-0.008	0.003	38.718	-0.001	-0.001	0.000	0.000	0.000	0.000
536	A	1014	HOH	0	-0.006	0.028	25.626	0.003	0.003	0.000	0.000	0.000	0.000
537	A	1015	HOH	0	-0.032	-0.016	27.559	0.005	0.005	0.000	0.000	0.000	0.000
538	A	1017	HOH	0	-0.013	-0.012	27.564	0.002	0.002	0.000	0.000	0.000	0.000
539	A	1018	HOH	0	0.015	0.016	23.720	0.004	0.004	0.000	0.000	0.000	0.000
540	A	1021	HOH	0	-0.054	-0.042	24.080	0.001	0.001	0.000	0.000	0.000	0.000
541	A	1024	HOH	0	0.049	0.040	45.876	0.000	0.000	0.000	0.000	0.000	0.000
542	A	1026	HOH	0	0.034	0.027	39.565	-0.001	-0.001	0.000	0.000	0.000	0.000
543	A	1028	HOH	0	-0.039	-0.024	31.928	0.001	0.001	0.000	0.000	0.000	0.000
544	A	1032	HOH	0	0.027	0.019	22.465	0.001	0.001	0.000	0.000	0.000	0.000
545	A	1033	HOH	0	0.034	0.017	17.432	-0.011	-0.011	0.000	0.000	0.000	0.000
546	A	1037	HOH	0	-0.044	-0.025	16.222	-0.002	-0.002	0.000	0.000	0.000	0.000
547	A	1038	HOH	0	-0.045	-0.042	24.900	0.002	0.002	0.000	0.000	0.000	0.000
548	A	1039	HOH	0	-0.014	-0.012	25.629	0.002	0.002	0.000	0.000	0.000	0.000
549	A	1041	HOH	0	-0.028	-0.032	24.079	0.002	0.002	0.000	0.000	0.000	0.000
550	A	1042	HOH	0	-0.009	-0.009	32.399	0.001	0.001	0.000	0.000	0.000	0.000
551	A	1045	HOH	0	0.031	0.024	40.201	-0.002	-0.002	0.000	0.000	0.000	0.000
552	A	1046	HOH	0	-0.008	-0.009	12.163	0.038	0.038	0.000	0.000	0.000	0.000
553	A	1047	HOH	0	0.009	0.002	43.264	0.000	0.000	0.000	0.000	0.000	0.000
554	A	1049	HOH	0	-0.006	-0.022	2.635	-1.014	-0.251	0.753	-0.613	-0.904	-0.008
555	A	1053	HOH	0	0.029	0.028	8.904	-0.078	-0.078	0.000	0.000	0.000	0.000
556	A	1054	HOH	0	-0.027	-0.023	41.514	0.000	0.000	0.000	0.000	0.000	0.000
557	A	1058	HOH	0	0.006	-0.002	33.134	0.003	0.003	0.000	0.000	0.000	0.000
558	A	1064	HOH	0	-0.023	-0.014	29.919	0.002	0.002	0.000	0.000	0.000	0.000
559	A	1065	HOH	0	0.008	0.001	38.474	0.001	0.001	0.000	0.000	0.000	0.000
560	A	1069	HOH	0	-0.061	-0.031	50.849	0.000	0.000	0.000	0.000	0.000	0.000
561	A	1070	HOH	0	-0.025	-0.026	20.085	0.010	0.010	0.000	0.000	0.000	0.000
562	A	1071	HOH	0	0.001	-0.001	43.917	0.000	0.000	0.000	0.000	0.000	0.000
563	A	1075	HOH	0	-0.053	-0.034	18.120	0.006	0.006	0.000	0.000	0.000	0.000
564	A	1077	HOH	0	0.024	0.030	46.850	0.000	0.000	0.000	0.000	0.000	0.000
565	A	1079	HOH	0	0.003	0.012	35.724	0.002	0.002	0.000	0.000	0.000	0.000
566	A	1080	HOH	0	0.007	0.027	23.338	-0.001	-0.001	0.000	0.000	0.000	0.000
567	A	1085	HOH	0	0.010	0.000	36.880	0.001	0.001	0.000	0.000	0.000	0.000
568	A	1087	HOH	0	0.016	0.010	43.907	-0.001	-0.001	0.000	0.000	0.000	0.000
569	A	1089	HOH	0	-0.039	-0.031	41.287	-0.001	-0.001	0.000	0.000	0.000	0.000
570	A	1091	HOH	0	-0.005	-0.006	38.527	0.001	0.001	0.000	0.000	0.000	0.000
571	A	1094	HOH	0	-0.025	-0.005	27.181	0.001	0.001	0.000	0.000	0.000	0.000
572	A	1098	HOH	0	0.011	0.005	48.124	0.001	0.001	0.000	0.000	0.000	0.000
573	A	1099	HOH	0	-0.057	-0.036	40.173	0.000	0.000	0.000	0.000	0.000	0.000
574	A	1102	HOH	0	0.019	0.033	8.526	-0.067	-0.067	0.000	0.000	0.000	0.000
575	A	1104	HOH	0	-0.026	-0.022	36.631	0.002	0.002	0.000	0.000	0.000	0.000
576	A	1109	HOH	0	-0.011	-0.003	18.776	-0.003	-0.003	0.000	0.000	0.000	0.000
577	A	1111	HOH	0	-0.005	-0.015	3.935	0.790	0.834	0.000	-0.010	-0.033	0.000
578	A	1120	HOH	0	-0.057	-0.044	38.239	0.000	0.000	0.000	0.000	0.000	0.000
579	A	1123	HOH	0	-0.013	-0.010	22.782	-0.005	-0.005	0.000	0.000	0.000	0.000
580	A	1126	HOH	0	0.044	0.025	40.088	0.000	0.000	0.000	0.000	0.000	0.000
581	A	1127	HOH	0	-0.029	-0.028	22.327	0.000	0.000	0.000	0.000	0.000	0.000
582	A	1131	HOH	0	-0.033	-0.011	31.973	0.001	0.001	0.000	0.000	0.000	0.000
583	A	1132	HOH	0	-0.043	-0.022	25.349	0.004	0.004	0.000	0.000	0.000	0.000
584	A	1137	HOH	0	-0.037	-0.022	37.498	-0.002	-0.002	0.000	0.000	0.000	0.000
585	A	1140	HOH	0	-0.012	-0.003	37.999	-0.002	-0.002	0.000	0.000	0.000	0.000
586	A	1145	HOH	0	-0.021	-0.024	27.431	0.001	0.001	0.000	0.000	0.000	0.000
587	A	1146	HOH	0	-0.021	-0.013	34.579	0.000	0.000	0.000	0.000	0.000	0.000
588	A	1154	HOH	0	-0.019	-0.019	36.498	-0.001	-0.001	0.000	0.000	0.000	0.000
589	A	1155	HOH	0	-0.054	-0.029	24.071	0.003	0.003	0.000	0.000	0.000	0.000
590	A	1159	HOH	0	0.030	0.017	27.956	-0.003	-0.003	0.000	0.000	0.000	0.000
591	A	1168	HOH	0	-0.024	-0.015	25.891	0.007	0.007	0.000	0.000	0.000	0.000
592	A	1170	HOH	0	0.031	0.021	38.070	0.000	0.000	0.000	0.000	0.000	0.000
593	A	1171	HOH	0	-0.023	-0.018	41.412	0.000	0.000	0.000	0.000	0.000	0.000
594	A	1174	HOH	0	0.038	0.031	18.346	0.004	0.004	0.000	0.000	0.000	0.000
595	A	1182	HOH	0	-0.031	-0.016	43.116	0.000	0.000	0.000	0.000	0.000	0.000
596	A	1183	HOH	0	-0.028	-0.016	25.363	0.008	0.008	0.000	0.000	0.000	0.000
597	A	1194	HOH	0	-0.050	-0.025	32.586	-0.001	-0.001	0.000	0.000	0.000	0.000
598	A	1200	HOH	0	0.003	0.001	8.442	-0.026	-0.026	0.000	0.000	0.000	0.000
599	A	1207	HOH	0	-0.018	-0.006	34.157	0.002	0.002	0.000	0.000	0.000	0.000
600	A	1209	HOH	0	-0.037	-0.027	13.168	0.026	0.026	0.000	0.000	0.000	0.000
601	A	1219	HOH	0	0.029	0.027	24.327	-0.004	-0.004	0.000	0.000	0.000	0.000
602	A	1222	HOH	0	-0.034	-0.011	25.716	-0.003	-0.003	0.000	0.000	0.000	0.000
603	A	1230	HOH	0	-0.020	-0.009	4.630	0.244	0.268	-0.001	0.000	-0.022	0.000
604	A	1231	HOH	0	-0.027	-0.021	5.963	0.040	0.040	0.000	0.000	0.000	0.000
605	A	1236	HOH	0	-0.073	-0.047	9.564	0.010	0.010	0.000	0.000	0.000	0.000
606	A	1238	HOH	0	-0.094	-0.096	41.019	0.001	0.001	0.000	0.000	0.000	0.000
607	A	1243	HOH	0	-0.021	-0.011	10.080	-0.009	-0.009	0.000	0.000	0.000	0.000
608	A	1245	HOH	0	-0.038	-0.034	30.659	-0.003	-0.003	0.000	0.000	0.000	0.000
609	A	1247	HOH	0	-0.059	-0.032	22.434	-0.001	-0.001	0.000	0.000	0.000	0.000
610	A	1249	HOH	0	0.002	-0.007	32.106	-0.002	-0.002	0.000	0.000	0.000	0.000
611	A	1250	HOH	0	-0.020	-0.018	6.482	0.145	0.145	0.000	0.000	0.000	0.000
612	A	1251	HOH	0	-0.038	-0.026	27.257	0.005	0.005	0.000	0.000	0.000	0.000
613	A	1254	HOH	0	0.006	0.009	18.036	-0.006	-0.006	0.000	0.000	0.000	0.000
614	A	1259	HOH	0	0.022	0.011	40.124	0.000	0.000	0.000	0.000	0.000	0.000
615	A	1260	HOH	0	0.044	0.019	22.270	-0.005	-0.005	0.000	0.000	0.000	0.000
616	A	1261	HOH	0	-0.001	-0.004	16.333	-0.024	-0.024	0.000	0.000	0.000	0.000
617	A	1267	HOH	0	-0.026	-0.016	6.101	0.094	0.094	0.000	0.000	0.000	0.000
618	A	1270	HOH	0	-0.014	-0.001	20.102	-0.004	-0.004	0.000	0.000	0.000	0.000
619	A	1273	HOH	0	-0.034	-0.006	47.913	0.000	0.000	0.000	0.000	0.000	0.000
620	A	1275	HOH	0	-0.048	-0.082	22.338	0.006	0.006	0.000	0.000	0.000	0.000
621	A	1276	HOH	0	-0.043	-0.037	17.986	-0.009	-0.009	0.000	0.000	0.000	0.000
622	A	1277	HOH	0	-0.022	-0.037	22.643	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:377:ILE)