FMO DATABASE

FMODB ID: J3QR9

Calculation Name: 7CB7-B-Xray346

Preferred Name:

Target Type:

Ligand Name: (1r,2s)-2-({n-[(benzyloxy)carbonyl]-l-leucyl}amino)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

ligand 3-letter code: B1S

PDB ID: 7CB7

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2022-11-30

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	All crystal waters in PDB.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	590
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603

Total energy (hartree)

FMO2-HF: Electronic energy	-5684783.095717
FMO2-HF: Nuclear repulsion	5540226.229576
FMO2-HF: Total energy	-144556.866141
FMO2-MP2: Total energy	-144959.426895

3D Structure

Snapshot

Ligand structure

K36

Ligand Interaction

Ligand binding energy (frag 306 : frag 1-305)

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.
-129.063436	-92.940873	55.937720	-29.577841	-62.482441	0.045884

Interactive mode: IFIE and PIEDA for fragment #306(B:402:K36)

Summations of interaction energy for fragment #306(B:402:K36)

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.
-162.451	-125.67	83.083	-44.426	-75.432	-0.092

Interaction energy analysis for fragmet #306(B:402:K36)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.091 / q_NPA : -0.060

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
27	B	27	LEU	0	-0.065	-0.009	3.491	-1.237	-0.789	0.002	-0.082	-0.367	0.000
28	B	28	ASN	0	-0.036	-0.023	5.187	-0.657	-0.589	-0.001	-0.002	-0.065	0.000
41	B	41	HIS	0	-0.014	-0.022	2.754	-7.494	-2.793	2.253	-2.016	-4.937	-0.019
42	B	42	VAL	0	0.018	0.010	4.536	-0.164	-0.015	-0.001	-0.014	-0.134	0.000
44	B	44	CYS	0	-0.080	-0.021	4.264	0.263	0.379	-0.001	-0.011	-0.104	0.000
49	B	49	MET	0	-0.072	-0.034	2.463	-2.166	-0.857	1.286	-0.404	-2.191	0.000
50	B	50	LEU	0	0.004	0.021	4.060	-0.545	-0.355	0.000	-0.022	-0.167	0.000
52	B	52	PRO	0	-0.005	0.037	4.255	0.153	0.238	-0.001	-0.007	-0.077	0.000
54	B	54	TYR	0	0.068	-0.010	3.420	-0.429	-0.071	0.009	-0.075	-0.291	0.000
140	B	140	PHE	0	0.052	0.005	2.732	-2.924	-1.324	0.770	-0.800	-1.570	0.009
141	B	141	LEU	0	0.031	0.031	2.689	-6.757	-4.394	0.566	-1.051	-1.879	-0.007
142	B	142	ASN	0	0.091	0.039	2.129	-2.339	3.638	2.850	-3.045	-5.782	-0.015
143	B	143	GLY	0	0.042	0.035	2.703	-0.666	-0.172	0.342	0.331	-1.166	0.004
144	B	144	SER	0	-0.005	0.001	2.666	-0.101	1.948	0.577	-0.789	-1.837	-0.001
146	B	146	GLY	0	0.043	-0.004	3.500	-2.372	-1.191	-0.003	-0.252	-0.927	0.002
163	B	163	HIS	0	-0.002	-0.005	1.746	-20.723	-25.165	13.414	-4.601	-4.372	0.047
164	B	164	HIS	0	0.003	0.003	3.205	-3.511	-2.422	0.024	-0.368	-0.745	-0.001
165	B	165	MET	0	0.024	0.010	2.039	-25.000	-18.937	9.673	-6.067	-9.668	-0.029
166	B	166	GLU	-1	-0.778	-0.843	1.949	-18.360	-14.918	11.501	-4.684	-10.259	0.017
167	B	167	LEU	0	0.031	0.030	2.413	-9.235	-6.812	1.500	-1.342	-2.582	-0.018
168	B	168	PRO	0	0.045	0.020	4.868	-0.967	-0.794	-0.001	-0.008	-0.164	0.000
172	B	172	HIS	1	0.779	0.892	2.805	-11.584	-9.367	0.559	-0.948	-1.828	0.010
181	B	181	PHE	0	-0.003	-0.015	4.336	0.061	0.179	-0.001	-0.008	-0.108	0.000
187	B	187	ASP	-1	-0.718	-0.817	2.121	-2.498	-2.404	2.509	-1.043	-1.561	0.001
188	B	188	ARG	1	0.943	0.969	2.376	0.226	0.083	2.020	0.645	-2.522	-0.013
189	B	189	GLN	0	-0.003	0.007	2.143	-9.184	-5.691	6.089	-2.835	-6.746	-0.032
190	B	190	THR	0	-0.016	-0.019	3.980	0.130	0.512	0.005	-0.077	-0.310	0.000
192	B	192	GLN	0	0.046	0.021	4.484	0.577	0.705	-0.001	-0.002	-0.124	0.000
328	B	522	HOH	0	-0.018	-0.020	2.613	-3.875	-2.471	0.683	-0.931	-1.156	-0.014
360	B	554	HOH	0	0.010	0.001	1.914	-8.503	-9.797	5.520	-2.413	-1.813	-0.027
374	B	568	HOH	0	-0.048	-0.042	2.278	-3.096	-0.774	1.757	-2.030	-2.049	-0.020
378	B	572	HOH	0	-0.024	-0.032	4.749	-0.590	-0.538	0.000	-0.005	-0.046	0.000
380	B	574	HOH	0	-0.045	-0.033	3.805	0.594	0.688	0.000	-0.023	-0.071	0.000
386	B	580	HOH	0	-0.028	-0.020	2.132	-0.613	1.284	0.880	-1.303	-1.473	-0.008
450	B	644	HOH	0	-0.006	-0.015	2.424	-0.174	0.552	0.583	-0.452	-0.857	-0.003
452	B	646	HOH	0	-0.019	-0.022	2.531	-4.329	-1.350	0.942	-1.866	-2.055	-0.012
472	B	666	HOH	0	0.000	-0.007	1.653	-12.623	-20.147	16.779	-5.826	-3.429	0.037
1	B	1	SER	0	-0.039	-0.027	33.153	-0.004	-0.004	0.000	0.000	0.000	0.000
2	B	2	GLY	0	0.045	0.024	29.119	0.000	0.000	0.000	0.000	0.000	0.000
3	B	3	PHE	0	-0.011	0.011	26.275	-0.011	-0.011	0.000	0.000	0.000	0.000
4	B	4	ARG	1	0.960	0.993	23.607	-0.648	-0.648	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.844	0.915	18.186	-1.183	-1.183	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.020	0.004	21.429	-0.027	-0.027	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.055	0.030	17.860	0.024	0.024	0.000	0.000	0.000	0.000
8	B	8	PHE	0	-0.015	-0.010	19.528	-0.151	-0.151	0.000	0.000	0.000	0.000
9	B	9	PRO	0	0.022	0.005	20.244	0.072	0.072	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.035	0.006	17.960	0.008	0.008	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.030	0.030	19.400	0.022	0.022	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.886	0.930	21.128	-0.584	-0.584	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.048	0.033	15.392	-0.054	-0.054	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.756	-0.842	16.498	0.956	0.956	0.000	0.000	0.000	0.000
15	B	15	GLY	0	0.002	0.024	17.328	-0.029	-0.029	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.053	-0.024	17.024	-0.115	-0.115	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.030	0.017	10.779	-0.021	-0.021	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.013	0.005	12.784	-0.104	-0.104	0.000	0.000	0.000	0.000
19	B	19	GLN	0	-0.014	-0.006	9.901	0.169	0.169	0.000	0.000	0.000	0.000
20	B	20	VAL	0	0.011	-0.005	9.164	-0.062	-0.062	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.005	-0.017	8.678	-0.178	-0.178	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.066	-0.012	10.179	0.115	0.115	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.014	0.032	11.112	-0.161	-0.161	0.000	0.000	0.000	0.000
24	B	24	THR	0	0.009	-0.002	11.386	0.055	0.055	0.000	0.000	0.000	0.000
25	B	25	THR	0	0.015	0.044	5.880	0.231	0.231	0.000	0.000	0.000	0.000
26	B	26	THR	0	0.051	0.045	6.316	0.039	0.039	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.030	0.005	7.808	-0.337	-0.337	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.010	-0.004	10.916	0.191	0.191	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.029	-0.018	14.006	-0.130	-0.130	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.019	0.011	17.253	0.059	0.059	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.713	-0.808	20.341	0.210	0.210	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.780	-0.847	22.380	0.088	0.088	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.013	-0.004	18.212	-0.061	-0.061	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.002	-0.003	13.539	0.083	0.083	0.000	0.000	0.000	0.000
37	B	37	TYR	0	-0.028	-0.016	14.119	-0.142	-0.142	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.032	0.007	9.008	0.273	0.273	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.029	0.017	5.685	0.054	0.054	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.824	0.887	6.336	1.256	1.256	0.000	0.000	0.000	0.000
43	B	43	ILE	0	-0.003	-0.005	7.492	0.427	0.427	0.000	0.000	0.000	0.000
45	B	45	THR	0	0.063	0.020	7.002	-0.052	-0.052	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.059	-0.005	6.187	-0.247	-0.247	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.922	-0.956	6.513	-1.534	-1.534	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.777	-0.826	7.039	-1.393	-1.393	0.000	0.000	0.000	0.000
51	B	51	ASN	0	-0.056	-0.031	6.836	0.121	0.121	0.000	0.000	0.000	0.000
53	B	53	ASN	0	0.053	0.037	7.511	0.085	0.085	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.830	-0.890	10.079	-0.614	-0.614	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.877	-0.936	13.705	-0.586	-0.586	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.097	-0.048	8.662	0.045	0.045	0.000	0.000	0.000	0.000
58	B	58	LEU	0	0.012	0.012	12.539	0.045	0.045	0.000	0.000	0.000	0.000
59	B	59	ILE	0	-0.022	0.006	13.813	0.082	0.082	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.903	0.959	15.490	0.655	0.655	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.823	0.934	12.220	0.944	0.944	0.000	0.000	0.000	0.000
62	B	62	SER	0	-0.001	-0.009	16.678	0.060	0.060	0.000	0.000	0.000	0.000
63	B	63	ASN	0	-0.021	-0.008	18.496	-0.065	-0.065	0.000	0.000	0.000	0.000
64	B	64	HIS	0	0.048	0.041	19.518	0.008	0.008	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.009	0.013	16.674	0.001	0.001	0.000	0.000	0.000	0.000
66	B	66	PHE	0	0.029	0.021	12.335	-0.087	-0.087	0.000	0.000	0.000	0.000
67	B	67	LEU	0	0.001	0.020	14.154	0.080	0.080	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.025	0.015	13.409	-0.031	-0.031	0.000	0.000	0.000	0.000
69	B	69	GLN	0	-0.035	-0.031	14.077	-0.009	-0.009	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.059	0.041	14.657	0.079	0.079	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.031	0.020	15.867	-0.033	-0.033	0.000	0.000	0.000	0.000
72	B	72	ASN	0	0.022	0.004	16.105	-0.040	-0.040	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.029	0.011	18.564	-0.059	-0.059	0.000	0.000	0.000	0.000
74	B	74	GLN	0	0.004	0.014	18.588	-0.021	-0.021	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.013	0.008	18.014	0.012	0.012	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.903	0.947	19.287	0.024	0.024	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.010	0.015	17.228	0.023	0.023	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.007	-0.009	20.574	-0.019	-0.019	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.016	0.010	21.596	0.010	0.010	0.000	0.000	0.000	0.000
80	B	80	HIS	1	0.852	0.927	16.378	0.406	0.406	0.000	0.000	0.000	0.000
81	B	81	SER	0	0.008	0.006	16.816	0.016	0.016	0.000	0.000	0.000	0.000
82	B	82	MET	0	0.021	0.046	11.437	-0.109	-0.109	0.000	0.000	0.000	0.000
83	B	83	GLN	0	0.011	0.020	13.639	0.078	0.078	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.006	0.012	12.411	-0.053	-0.053	0.000	0.000	0.000	0.000
85	B	85	CYS	0	0.004	0.001	7.110	-0.168	-0.168	0.000	0.000	0.000	0.000
86	B	86	VAL	0	-0.008	0.009	8.251	-0.372	-0.372	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.028	-0.015	10.861	0.019	0.019	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.852	0.913	12.415	0.192	0.192	0.000	0.000	0.000	0.000
89	B	89	LEU	0	0.004	0.001	13.656	-0.046	-0.046	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.927	0.990	17.550	0.080	0.080	0.000	0.000	0.000	0.000
91	B	91	VAL	0	0.015	0.005	18.554	-0.040	-0.040	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.792	-0.845	21.587	0.034	0.034	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.008	-0.015	23.181	0.011	0.011	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.009	0.004	23.142	0.009	0.009	0.000	0.000	0.000	0.000
95	B	95	ASN	0	0.005	-0.001	19.920	-0.021	-0.021	0.000	0.000	0.000	0.000
96	B	96	PRO	0	0.026	0.014	23.177	0.015	0.015	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.816	0.902	22.312	-0.377	-0.377	0.000	0.000	0.000	0.000
98	B	98	THR	0	0.020	0.023	22.492	0.067	0.067	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.011	0.010	21.769	-0.030	-0.030	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.941	0.968	24.693	-0.377	-0.377	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.036	-0.014	21.640	0.067	0.067	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.932	0.968	22.783	-0.547	-0.547	0.000	0.000	0.000	0.000
103	B	103	PHE	0	-0.004	0.011	18.404	0.104	0.104	0.000	0.000	0.000	0.000
104	B	104	VAL	0	-0.014	0.004	19.577	-0.071	-0.071	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.873	0.941	14.038	-0.491	-0.491	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.041	-0.004	16.028	-0.090	-0.090	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.101	0.038	19.190	0.001	0.001	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.045	0.016	18.292	0.114	0.114	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.014	0.009	18.562	-0.124	-0.124	0.000	0.000	0.000	0.000
110	B	110	GLN	0	-0.048	-0.014	19.447	-0.097	-0.097	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.031	-0.039	17.424	0.159	0.159	0.000	0.000	0.000	0.000
112	B	112	PHE	0	0.006	0.012	11.658	-0.126	-0.126	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.015	0.012	15.541	0.048	0.048	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.023	0.017	9.042	-0.048	-0.048	0.000	0.000	0.000	0.000
115	B	115	LEU	0	-0.018	0.000	12.403	-0.216	-0.216	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.054	0.038	8.832	0.273	0.273	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.038	0.000	8.572	-0.953	-0.953	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.024	-0.001	5.413	1.414	1.414	0.000	0.000	0.000	0.000
119	B	119	ASN	0	0.025	0.020	7.457	-0.548	-0.548	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.062	0.044	9.132	-0.242	-0.242	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.046	-0.028	11.144	-0.124	-0.124	0.000	0.000	0.000	0.000
122	B	122	PRO	0	0.001	-0.016	11.980	0.318	0.318	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.039	0.016	11.403	-0.146	-0.146	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.053	0.017	13.016	-0.242	-0.242	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.010	0.000	13.244	0.275	0.275	0.000	0.000	0.000	0.000
126	B	126	TYR	0	-0.029	-0.013	7.654	-0.299	-0.299	0.000	0.000	0.000	0.000
127	B	127	GLN	0	-0.003	-0.001	14.245	0.241	0.241	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.045	-0.014	12.318	0.198	0.198	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.039	0.007	14.420	-0.200	-0.200	0.000	0.000	0.000	0.000
130	B	130	MET	0	-0.001	0.035	12.609	0.296	0.296	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.735	0.849	13.732	-1.408	-1.408	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.032	0.023	16.020	0.029	0.029	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.014	0.028	14.237	0.138	0.138	0.000	0.000	0.000	0.000
134	B	134	PHE	0	-0.007	-0.008	13.435	0.029	0.029	0.000	0.000	0.000	0.000
135	B	135	THR	0	0.012	0.009	10.087	0.238	0.238	0.000	0.000	0.000	0.000
136	B	136	ILE	0	0.009	0.009	8.014	-0.455	-0.455	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.920	0.954	8.692	-0.749	-0.749	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.032	0.008	9.360	-0.053	-0.053	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.033	-0.003	6.688	0.840	0.840	0.000	0.000	0.000	0.000
147	B	147	SER	0	-0.069	-0.027	6.497	-0.683	-0.683	0.000	0.000	0.000	0.000
148	B	148	VAL	0	0.015	0.000	8.558	0.131	0.131	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.036	-0.028	11.418	0.265	0.265	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.032	-0.030	13.454	-0.306	-0.306	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.024	0.015	17.212	0.023	0.023	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.037	-0.010	20.542	-0.039	-0.039	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.829	-0.872	23.714	0.495	0.495	0.000	0.000	0.000	0.000
154	B	154	TYR	0	0.031	0.010	27.156	-0.027	-0.027	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.856	-0.937	28.296	0.427	0.427	0.000	0.000	0.000	0.000
156	B	156	CYS	0	-0.007	0.025	25.119	-0.013	-0.013	0.000	0.000	0.000	0.000
157	B	157	VAL	0	-0.007	0.009	19.889	0.037	0.037	0.000	0.000	0.000	0.000
158	B	158	SER	0	0.007	-0.014	21.375	-0.078	-0.078	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.039	0.011	15.986	0.117	0.117	0.000	0.000	0.000	0.000
160	B	160	CYS	0	0.022	0.016	15.239	-0.120	-0.120	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.039	0.002	6.429	-0.691	-0.691	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.010	0.030	8.592	-0.156	-0.156	0.000	0.000	0.000	0.000
169	B	169	THR	0	-0.035	-0.016	5.895	0.002	0.002	0.000	0.000	0.000	0.000
170	B	170	GLY	0	0.024	0.029	5.811	0.043	0.043	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.045	-0.011	6.122	1.295	1.295	0.000	0.000	0.000	0.000
173	B	173	ALA	0	0.074	0.031	5.763	-2.425	-2.425	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.029	-0.005	6.438	0.903	0.903	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.017	0.004	7.655	-0.415	-0.415	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.709	-0.832	10.206	0.788	0.788	0.000	0.000	0.000	0.000
177	B	177	LEU	0	-0.002	-0.011	12.560	-0.110	-0.110	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.814	-0.827	14.799	0.105	0.105	0.000	0.000	0.000	0.000
179	B	179	GLY	0	0.018	0.007	10.892	-0.136	-0.136	0.000	0.000	0.000	0.000
180	B	180	ASN	0	-0.019	-0.021	10.714	-0.242	-0.242	0.000	0.000	0.000	0.000
182	B	182	TYR	0	-0.071	-0.028	10.449	-0.168	-0.168	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.078	0.035	11.170	0.224	0.224	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.019	0.011	11.927	-0.118	-0.118	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.015	0.008	6.711	-0.083	-0.083	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.009	0.018	5.653	-0.070	-0.070	0.000	0.000	0.000	0.000
191	B	191	ALA	0	-0.010	0.005	6.823	-0.035	-0.035	0.000	0.000	0.000	0.000
193	B	193	ALA	0	0.022	0.009	7.890	-0.226	-0.226	0.000	0.000	0.000	0.000
194	B	194	ALA	0	-0.022	0.006	10.181	0.147	0.147	0.000	0.000	0.000	0.000
195	B	195	GLY	0	0.035	0.023	11.708	-0.206	-0.206	0.000	0.000	0.000	0.000
196	B	196	THR	0	0.004	0.013	15.449	0.106	0.106	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.736	-0.833	16.981	1.064	1.064	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.034	-0.029	18.757	-0.075	-0.075	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.009	-0.010	20.750	0.115	0.115	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.034	-0.005	18.789	-0.047	-0.047	0.000	0.000	0.000	0.000
201	B	201	THR	0	0.007	-0.044	23.274	0.000	0.000	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.023	0.012	25.385	-0.018	-0.018	0.000	0.000	0.000	0.000
203	B	203	ASN	0	0.004	-0.017	21.503	-0.073	-0.073	0.000	0.000	0.000	0.000
204	B	204	VAL	0	0.000	0.020	25.499	-0.014	-0.014	0.000	0.000	0.000	0.000
205	B	205	LEU	0	-0.006	-0.002	27.334	-0.028	-0.028	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.020	0.018	27.368	-0.024	-0.024	0.000	0.000	0.000	0.000
207	B	207	TRP	0	-0.023	-0.014	26.825	-0.023	-0.023	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.019	0.005	28.912	-0.024	-0.024	0.000	0.000	0.000	0.000
209	B	209	TYR	0	0.001	-0.022	32.280	-0.020	-0.020	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.008	0.005	30.339	-0.018	-0.018	0.000	0.000	0.000	0.000
211	B	211	ALA	0	0.007	0.011	32.372	-0.015	-0.015	0.000	0.000	0.000	0.000
212	B	212	VAL	0	0.021	0.016	34.014	-0.021	-0.021	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.026	0.013	34.219	-0.020	-0.020	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.075	-0.037	33.462	-0.019	-0.019	0.000	0.000	0.000	0.000
215	B	215	GLY	0	-0.019	0.006	36.976	-0.009	-0.009	0.000	0.000	0.000	0.000
216	B	216	ASP	-1	-0.776	-0.860	35.468	0.277	0.277	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.890	0.907	37.150	-0.208	-0.208	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.079	-0.041	35.573	-0.017	-0.017	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.024	0.021	35.501	-0.011	-0.011	0.000	0.000	0.000	0.000
220	B	220	LEU	0	-0.005	0.012	38.727	0.001	0.001	0.000	0.000	0.000	0.000
221	B	221	ASN	0	0.065	0.052	40.907	-0.013	-0.013	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.889	0.958	43.211	-0.141	-0.141	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.063	-0.036	42.634	-0.011	-0.011	0.000	0.000	0.000	0.000
224	B	224	THR	0	0.050	0.019	42.409	0.010	0.010	0.000	0.000	0.000	0.000
225	B	225	THR	0	0.001	0.011	38.447	-0.011	-0.011	0.000	0.000	0.000	0.000
226	B	226	THR	0	0.000	0.006	41.300	0.009	0.009	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.054	0.024	34.506	0.006	0.006	0.000	0.000	0.000	0.000
228	B	228	ASN	0	0.001	0.002	36.517	0.016	0.016	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.732	-0.802	37.502	0.156	0.156	0.000	0.000	0.000	0.000
230	B	230	PHE	0	-0.039	-0.020	31.951	0.001	0.001	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.048	0.023	32.928	0.026	0.026	0.000	0.000	0.000	0.000
232	B	232	LEU	0	0.003	0.007	33.026	0.007	0.007	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.013	-0.001	34.537	-0.006	-0.006	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.033	0.016	30.472	0.001	0.001	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.026	0.015	29.328	0.014	0.014	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.856	0.936	29.417	-0.158	-0.158	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.012	0.002	30.178	-0.020	-0.020	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.031	-0.008	24.431	0.038	0.038	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.029	0.017	25.194	0.054	0.054	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.767	-0.775	23.292	0.469	0.469	0.000	0.000	0.000	0.000
241	B	241	PRO	0	-0.001	0.041	26.346	-0.016	-0.016	0.000	0.000	0.000	0.000
242	B	242	LEU	0	-0.010	-0.004	28.312	0.040	0.040	0.000	0.000	0.000	0.000
243	B	243	THR	0	0.033	0.012	28.330	-0.038	-0.038	0.000	0.000	0.000	0.000
244	B	244	GLN	0	0.049	0.021	31.145	0.001	0.001	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.756	-0.833	29.852	0.358	0.358	0.000	0.000	0.000	0.000
246	B	246	HIS	0	-0.008	-0.014	25.466	-0.023	-0.023	0.000	0.000	0.000	0.000
247	B	247	VAL	0	0.025	0.013	30.346	0.004	0.004	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.707	-0.793	33.732	0.280	0.280	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.022	0.014	27.528	0.000	0.000	0.000	0.000	0.000	0.000
250	B	250	LEU	0	0.015	0.023	30.366	0.020	0.020	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.026	0.034	32.990	-0.014	-0.014	0.000	0.000	0.000	0.000
252	B	252	PRO	0	0.027	0.018	33.981	-0.015	-0.015	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.036	0.031	30.825	-0.013	-0.013	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.011	0.006	35.445	-0.021	-0.021	0.000	0.000	0.000	0.000
255	B	255	ALA	0	-0.004	0.005	38.081	-0.016	-0.016	0.000	0.000	0.000	0.000
256	B	256	GLN	0	0.017	0.022	36.454	-0.001	-0.001	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.068	-0.052	37.452	-0.013	-0.013	0.000	0.000	0.000	0.000
258	B	258	GLY	0	0.013	0.024	40.400	-0.012	-0.012	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.017	0.013	39.215	-0.013	-0.013	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.028	0.035	39.503	0.016	0.016	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.038	0.013	35.139	0.005	0.005	0.000	0.000	0.000	0.000
262	B	262	LEU	0	-0.019	-0.022	37.110	0.008	0.008	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.743	-0.821	39.162	0.196	0.196	0.000	0.000	0.000	0.000
264	B	264	MET	0	-0.006	0.013	34.698	-0.005	-0.005	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.071	-0.025	35.081	0.011	0.011	0.000	0.000	0.000	0.000
266	B	266	ALA	0	0.016	0.019	36.136	-0.003	-0.003	0.000	0.000	0.000	0.000
267	B	267	SER	0	0.016	0.013	37.443	-0.010	-0.010	0.000	0.000	0.000	0.000
268	B	268	LEU	0	0.022	0.009	30.440	0.000	0.000	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.856	0.925	34.456	-0.184	-0.184	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.812	-0.884	36.169	0.179	0.179	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.015	0.008	33.460	-0.004	-0.004	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.050	-0.012	30.366	-0.004	-0.004	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.028	0.002	33.712	-0.013	-0.013	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.014	-0.001	36.989	-0.010	-0.010	0.000	0.000	0.000	0.000
275	B	275	GLY	0	0.044	0.034	34.226	-0.009	-0.009	0.000	0.000	0.000	0.000
276	B	276	MET	0	0.004	-0.006	31.597	-0.001	-0.001	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.061	-0.032	35.237	-0.012	-0.012	0.000	0.000	0.000	0.000
278	B	278	GLY	0	-0.007	0.003	36.003	-0.008	-0.008	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.932	0.982	36.338	-0.202	-0.202	0.000	0.000	0.000	0.000
280	B	280	THR	0	-0.007	-0.009	32.320	0.004	0.004	0.000	0.000	0.000	0.000
281	B	281	ILE	0	-0.013	-0.001	31.705	-0.016	-0.016	0.000	0.000	0.000	0.000
282	B	282	LEU	0	-0.014	-0.001	29.791	0.025	0.025	0.000	0.000	0.000	0.000
283	B	283	GLY	0	0.059	0.031	30.066	0.027	0.027	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.043	-0.017	26.865	-0.002	-0.002	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.057	0.024	28.798	-0.017	-0.017	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.034	-0.010	23.521	-0.020	-0.020	0.000	0.000	0.000	0.000
287	B	287	LEU	0	0.013	0.011	27.173	0.016	0.016	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.745	-0.818	21.185	0.874	0.874	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.762	-0.833	20.552	0.821	0.821	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.725	-0.809	16.091	1.648	1.648	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.042	-0.010	20.300	0.088	0.088	0.000	0.000	0.000	0.000
292	B	292	THR	0	0.031	0.018	21.905	-0.082	-0.082	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.049	0.002	24.541	-0.013	-0.013	0.000	0.000	0.000	0.000
294	B	294	PHE	0	0.044	0.016	25.660	-0.027	-0.027	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.754	-0.802	22.163	0.914	0.914	0.000	0.000	0.000	0.000
296	B	296	VAL	0	0.024	0.035	25.449	-0.013	-0.013	0.000	0.000	0.000	0.000
297	B	297	VAL	0	0.060	0.038	28.540	-0.021	-0.021	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.879	0.941	22.246	-0.833	-0.833	0.000	0.000	0.000	0.000
299	B	299	GLN	0	-0.079	-0.069	25.451	-0.042	-0.042	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.051	-0.024	28.736	-0.023	-0.023	0.000	0.000	0.000	0.000
301	B	301	SER	0	-0.038	-0.013	31.760	-0.034	-0.034	0.000	0.000	0.000	0.000
302	B	302	GLY	0	0.020	0.027	31.482	-0.019	-0.019	0.000	0.000	0.000	0.000
303	B	303	VAL	0	-0.030	-0.003	29.338	-0.010	-0.010	0.000	0.000	0.000	0.000
304	B	304	THR	0	-0.056	-0.018	29.419	0.031	0.031	0.000	0.000	0.000	0.000
305	B	305	PHE	0	-0.002	0.009	26.278	0.018	0.018	0.000	0.000	0.000	0.000
307	B	501	HOH	0	0.032	0.025	28.180	0.009	0.009	0.000	0.000	0.000	0.000
308	B	502	HOH	0	-0.007	-0.001	16.605	-0.008	-0.008	0.000	0.000	0.000	0.000
309	B	503	HOH	0	0.012	0.004	27.930	0.018	0.018	0.000	0.000	0.000	0.000
310	B	504	HOH	0	0.000	-0.011	16.787	-0.047	-0.047	0.000	0.000	0.000	0.000
311	B	505	HOH	0	-0.027	-0.042	20.789	0.050	0.050	0.000	0.000	0.000	0.000
312	B	506	HOH	0	-0.055	-0.046	33.811	-0.009	-0.009	0.000	0.000	0.000	0.000
313	B	507	HOH	0	0.044	0.028	53.730	0.002	0.002	0.000	0.000	0.000	0.000
314	B	508	HOH	0	-0.045	-0.047	39.147	0.002	0.002	0.000	0.000	0.000	0.000
315	B	509	HOH	0	-0.015	-0.015	26.566	-0.007	-0.007	0.000	0.000	0.000	0.000
316	B	510	HOH	0	-0.014	-0.017	8.542	-0.029	-0.029	0.000	0.000	0.000	0.000
317	B	511	HOH	0	-0.013	-0.001	20.294	0.010	0.010	0.000	0.000	0.000	0.000
318	B	512	HOH	0	-0.042	-0.030	10.749	0.049	0.049	0.000	0.000	0.000	0.000
319	B	513	HOH	0	-0.023	-0.020	36.919	0.006	0.006	0.000	0.000	0.000	0.000
320	B	514	HOH	0	-0.008	-0.006	24.653	0.010	0.010	0.000	0.000	0.000	0.000
321	B	515	HOH	0	-0.020	-0.033	23.696	-0.008	-0.008	0.000	0.000	0.000	0.000
322	B	516	HOH	0	-0.004	-0.012	26.272	-0.016	-0.016	0.000	0.000	0.000	0.000
323	B	517	HOH	0	0.010	0.000	10.731	0.060	0.060	0.000	0.000	0.000	0.000
324	B	518	HOH	0	-0.029	-0.037	43.721	0.004	0.004	0.000	0.000	0.000	0.000
325	B	519	HOH	0	0.003	-0.015	20.065	-0.013	-0.013	0.000	0.000	0.000	0.000
326	B	520	HOH	0	-0.024	-0.019	21.893	-0.026	-0.026	0.000	0.000	0.000	0.000
327	B	521	HOH	0	0.007	-0.007	37.539	0.006	0.006	0.000	0.000	0.000	0.000
329	B	523	HOH	0	-0.042	-0.034	16.912	-0.019	-0.019	0.000	0.000	0.000	0.000
330	B	524	HOH	0	-0.023	-0.018	37.458	-0.008	-0.008	0.000	0.000	0.000	0.000
331	B	525	HOH	0	0.021	0.008	25.278	-0.023	-0.023	0.000	0.000	0.000	0.000
332	B	526	HOH	0	-0.014	-0.009	20.637	-0.013	-0.013	0.000	0.000	0.000	0.000
333	B	527	HOH	0	-0.015	-0.017	18.088	0.030	0.030	0.000	0.000	0.000	0.000
334	B	528	HOH	0	-0.022	-0.016	12.792	0.023	0.023	0.000	0.000	0.000	0.000
335	B	529	HOH	0	-0.043	-0.034	31.876	0.001	0.001	0.000	0.000	0.000	0.000
336	B	530	HOH	0	-0.035	-0.035	10.938	0.037	0.037	0.000	0.000	0.000	0.000
337	B	531	HOH	0	-0.039	-0.038	30.476	0.006	0.006	0.000	0.000	0.000	0.000
338	B	532	HOH	0	-0.006	-0.002	25.731	0.021	0.021	0.000	0.000	0.000	0.000
339	B	533	HOH	0	0.012	0.016	7.985	0.269	0.269	0.000	0.000	0.000	0.000
340	B	534	HOH	0	-0.008	-0.024	11.402	-0.002	-0.002	0.000	0.000	0.000	0.000
341	B	535	HOH	0	-0.013	-0.020	15.945	0.018	0.018	0.000	0.000	0.000	0.000
342	B	536	HOH	0	-0.001	-0.015	18.506	-0.005	-0.005	0.000	0.000	0.000	0.000
343	B	537	HOH	0	-0.030	-0.039	13.479	0.135	0.135	0.000	0.000	0.000	0.000
344	B	538	HOH	0	-0.041	-0.043	21.703	-0.005	-0.005	0.000	0.000	0.000	0.000
345	B	539	HOH	0	-0.047	-0.034	25.913	0.011	0.011	0.000	0.000	0.000	0.000
346	B	540	HOH	0	-0.011	-0.016	5.168	-0.100	-0.100	0.000	0.000	0.000	0.000
347	B	541	HOH	0	-0.073	-0.060	36.497	-0.006	-0.006	0.000	0.000	0.000	0.000
348	B	542	HOH	0	0.006	0.002	9.052	-0.023	-0.023	0.000	0.000	0.000	0.000
349	B	543	HOH	0	-0.042	-0.034	26.815	0.008	0.008	0.000	0.000	0.000	0.000
350	B	544	HOH	0	0.003	-0.006	19.556	-0.014	-0.014	0.000	0.000	0.000	0.000
351	B	545	HOH	0	0.013	0.000	38.995	-0.002	-0.002	0.000	0.000	0.000	0.000
352	B	546	HOH	0	-0.015	-0.027	24.705	0.017	0.017	0.000	0.000	0.000	0.000
353	B	547	HOH	0	-0.005	-0.016	18.314	-0.021	-0.021	0.000	0.000	0.000	0.000
354	B	548	HOH	0	0.020	-0.010	23.496	-0.001	-0.001	0.000	0.000	0.000	0.000
355	B	549	HOH	0	-0.011	-0.030	15.435	0.086	0.086	0.000	0.000	0.000	0.000
356	B	550	HOH	0	-0.044	-0.036	28.455	0.003	0.003	0.000	0.000	0.000	0.000
357	B	551	HOH	0	0.015	-0.001	19.063	0.018	0.018	0.000	0.000	0.000	0.000
358	B	552	HOH	0	0.005	-0.002	7.886	0.031	0.031	0.000	0.000	0.000	0.000
359	B	553	HOH	0	-0.043	-0.041	25.170	-0.005	-0.005	0.000	0.000	0.000	0.000
361	B	555	HOH	0	0.000	0.000	7.535	-0.036	-0.036	0.000	0.000	0.000	0.000
362	B	556	HOH	0	0.007	0.009	24.687	-0.023	-0.023	0.000	0.000	0.000	0.000
363	B	557	HOH	0	-0.007	-0.020	11.562	-0.063	-0.063	0.000	0.000	0.000	0.000
364	B	558	HOH	0	-0.014	-0.022	42.325	0.002	0.002	0.000	0.000	0.000	0.000
365	B	559	HOH	0	-0.029	-0.016	39.039	0.000	0.000	0.000	0.000	0.000	0.000
366	B	560	HOH	0	0.000	-0.005	16.637	0.007	0.007	0.000	0.000	0.000	0.000
367	B	561	HOH	0	-0.023	-0.008	45.150	0.001	0.001	0.000	0.000	0.000	0.000
368	B	562	HOH	0	-0.020	-0.020	44.165	-0.003	-0.003	0.000	0.000	0.000	0.000
369	B	563	HOH	0	-0.025	-0.026	21.168	-0.003	-0.003	0.000	0.000	0.000	0.000
370	B	564	HOH	0	-0.005	-0.023	32.145	-0.008	-0.008	0.000	0.000	0.000	0.000
371	B	565	HOH	0	0.002	-0.009	40.390	-0.006	-0.006	0.000	0.000	0.000	0.000
372	B	566	HOH	0	0.002	-0.004	7.723	0.094	0.094	0.000	0.000	0.000	0.000
373	B	567	HOH	0	-0.018	-0.016	27.475	0.013	0.013	0.000	0.000	0.000	0.000
375	B	569	HOH	0	-0.017	-0.016	9.779	-0.060	-0.060	0.000	0.000	0.000	0.000
376	B	570	HOH	0	-0.010	-0.005	21.489	-0.022	-0.022	0.000	0.000	0.000	0.000
377	B	571	HOH	0	0.004	-0.003	22.850	0.010	0.010	0.000	0.000	0.000	0.000
379	B	573	HOH	0	0.007	0.003	21.423	-0.002	-0.002	0.000	0.000	0.000	0.000
381	B	575	HOH	0	0.009	-0.019	17.455	0.004	0.004	0.000	0.000	0.000	0.000
382	B	576	HOH	0	0.010	-0.005	16.940	0.014	0.014	0.000	0.000	0.000	0.000
383	B	577	HOH	0	-0.015	-0.009	18.278	-0.009	-0.009	0.000	0.000	0.000	0.000
384	B	578	HOH	0	-0.045	-0.036	8.381	-0.082	-0.082	0.000	0.000	0.000	0.000
385	B	579	HOH	0	0.001	-0.004	37.978	-0.006	-0.006	0.000	0.000	0.000	0.000
387	B	581	HOH	0	-0.028	-0.035	26.403	-0.011	-0.011	0.000	0.000	0.000	0.000
388	B	582	HOH	0	-0.014	-0.015	23.720	0.002	0.002	0.000	0.000	0.000	0.000
389	B	583	HOH	0	-0.028	-0.021	20.323	0.021	0.021	0.000	0.000	0.000	0.000
390	B	584	HOH	0	-0.022	-0.032	10.278	0.244	0.244	0.000	0.000	0.000	0.000
391	B	585	HOH	0	0.005	-0.013	25.058	-0.014	-0.014	0.000	0.000	0.000	0.000
392	B	586	HOH	0	-0.015	-0.011	17.474	0.023	0.023	0.000	0.000	0.000	0.000
393	B	587	HOH	0	0.007	-0.003	27.592	0.005	0.005	0.000	0.000	0.000	0.000
394	B	588	HOH	0	-0.020	-0.018	34.649	0.006	0.006	0.000	0.000	0.000	0.000
395	B	589	HOH	0	0.013	0.003	23.536	-0.006	-0.006	0.000	0.000	0.000	0.000
396	B	590	HOH	0	0.041	0.029	35.035	0.004	0.004	0.000	0.000	0.000	0.000
397	B	591	HOH	0	0.030	0.017	27.290	0.003	0.003	0.000	0.000	0.000	0.000
398	B	592	HOH	0	-0.039	-0.022	27.392	0.000	0.000	0.000	0.000	0.000	0.000
399	B	593	HOH	0	-0.028	-0.015	33.885	0.008	0.008	0.000	0.000	0.000	0.000
400	B	594	HOH	0	-0.029	-0.028	43.392	0.001	0.001	0.000	0.000	0.000	0.000
401	B	595	HOH	0	-0.030	-0.034	24.198	-0.014	-0.014	0.000	0.000	0.000	0.000
402	B	596	HOH	0	-0.005	-0.001	21.579	-0.021	-0.021	0.000	0.000	0.000	0.000
403	B	597	HOH	0	-0.063	-0.041	20.826	-0.025	-0.025	0.000	0.000	0.000	0.000
404	B	598	HOH	0	-0.013	-0.007	15.716	0.005	0.005	0.000	0.000	0.000	0.000
405	B	599	HOH	0	-0.040	-0.033	34.204	-0.007	-0.007	0.000	0.000	0.000	0.000
406	B	600	HOH	0	-0.027	-0.031	44.113	-0.001	-0.001	0.000	0.000	0.000	0.000
407	B	601	HOH	0	-0.017	-0.027	14.003	-0.032	-0.032	0.000	0.000	0.000	0.000
408	B	602	HOH	0	-0.022	-0.030	18.198	0.016	0.016	0.000	0.000	0.000	0.000
409	B	603	HOH	0	-0.018	-0.014	43.412	0.000	0.000	0.000	0.000	0.000	0.000
410	B	604	HOH	0	-0.002	-0.006	15.325	-0.018	-0.018	0.000	0.000	0.000	0.000
411	B	605	HOH	0	-0.008	-0.003	26.524	0.011	0.011	0.000	0.000	0.000	0.000
412	B	606	HOH	0	-0.026	-0.015	27.154	0.006	0.006	0.000	0.000	0.000	0.000
413	B	607	HOH	0	-0.025	-0.014	21.292	-0.018	-0.018	0.000	0.000	0.000	0.000
414	B	608	HOH	0	0.031	0.005	9.365	-0.051	-0.051	0.000	0.000	0.000	0.000
415	B	609	HOH	0	-0.053	-0.043	19.872	-0.019	-0.019	0.000	0.000	0.000	0.000
416	B	610	HOH	0	-0.008	-0.004	12.190	-0.019	-0.019	0.000	0.000	0.000	0.000
417	B	611	HOH	0	-0.037	-0.022	19.382	0.023	0.023	0.000	0.000	0.000	0.000
418	B	612	HOH	0	-0.009	-0.014	32.070	-0.008	-0.008	0.000	0.000	0.000	0.000
419	B	613	HOH	0	-0.014	-0.022	12.274	0.011	0.011	0.000	0.000	0.000	0.000
420	B	614	HOH	0	-0.002	0.005	42.257	-0.004	-0.004	0.000	0.000	0.000	0.000
421	B	615	HOH	0	-0.052	-0.046	22.474	-0.028	-0.028	0.000	0.000	0.000	0.000
422	B	616	HOH	0	-0.003	-0.009	42.793	-0.004	-0.004	0.000	0.000	0.000	0.000
423	B	617	HOH	0	0.017	-0.005	19.617	0.018	0.018	0.000	0.000	0.000	0.000
424	B	618	HOH	0	-0.018	-0.037	24.519	0.029	0.029	0.000	0.000	0.000	0.000
425	B	619	HOH	0	-0.026	-0.023	44.675	-0.002	-0.002	0.000	0.000	0.000	0.000
426	B	620	HOH	0	-0.012	-0.024	10.692	-0.035	-0.035	0.000	0.000	0.000	0.000
427	B	621	HOH	0	-0.036	-0.035	26.825	-0.004	-0.004	0.000	0.000	0.000	0.000
428	B	622	HOH	0	-0.001	-0.002	12.831	-0.095	-0.095	0.000	0.000	0.000	0.000
429	B	623	HOH	0	-0.021	-0.024	20.721	0.018	0.018	0.000	0.000	0.000	0.000
430	B	624	HOH	0	-0.019	-0.015	20.303	-0.007	-0.007	0.000	0.000	0.000	0.000
431	B	625	HOH	0	-0.030	-0.027	36.382	-0.005	-0.005	0.000	0.000	0.000	0.000
432	B	626	HOH	0	0.011	-0.009	16.664	-0.006	-0.006	0.000	0.000	0.000	0.000
433	B	627	HOH	0	-0.045	-0.045	26.771	-0.001	-0.001	0.000	0.000	0.000	0.000
434	B	628	HOH	0	-0.043	-0.026	30.186	-0.003	-0.003	0.000	0.000	0.000	0.000
435	B	629	HOH	0	0.007	-0.002	33.531	-0.003	-0.003	0.000	0.000	0.000	0.000
436	B	630	HOH	0	0.008	0.005	19.444	-0.012	-0.012	0.000	0.000	0.000	0.000
437	B	631	HOH	0	-0.048	-0.042	19.028	0.046	0.046	0.000	0.000	0.000	0.000
438	B	632	HOH	0	-0.001	-0.004	23.241	-0.010	-0.010	0.000	0.000	0.000	0.000
439	B	633	HOH	0	-0.035	-0.025	38.028	-0.004	-0.004	0.000	0.000	0.000	0.000
440	B	634	HOH	0	0.010	0.001	19.484	-0.014	-0.014	0.000	0.000	0.000	0.000
441	B	635	HOH	0	-0.010	-0.007	11.592	-0.057	-0.057	0.000	0.000	0.000	0.000
442	B	636	HOH	0	-0.043	-0.037	16.005	-0.046	-0.046	0.000	0.000	0.000	0.000
443	B	637	HOH	0	-0.011	-0.024	40.002	-0.003	-0.003	0.000	0.000	0.000	0.000
444	B	638	HOH	0	0.001	-0.023	43.122	0.004	0.004	0.000	0.000	0.000	0.000
445	B	639	HOH	0	0.009	0.005	14.739	-0.037	-0.037	0.000	0.000	0.000	0.000
446	B	640	HOH	0	-0.018	-0.016	16.675	-0.020	-0.020	0.000	0.000	0.000	0.000
447	B	641	HOH	0	-0.042	-0.041	35.919	-0.003	-0.003	0.000	0.000	0.000	0.000
448	B	642	HOH	0	-0.044	-0.035	20.510	-0.026	-0.026	0.000	0.000	0.000	0.000
449	B	643	HOH	0	-0.013	-0.018	9.731	0.007	0.007	0.000	0.000	0.000	0.000
451	B	645	HOH	0	-0.037	-0.027	12.463	-0.019	-0.019	0.000	0.000	0.000	0.000
453	B	647	HOH	0	-0.047	-0.040	27.507	0.000	0.000	0.000	0.000	0.000	0.000
454	B	648	HOH	0	-0.022	-0.031	6.708	0.011	0.011	0.000	0.000	0.000	0.000
455	B	649	HOH	0	-0.034	-0.030	13.201	-0.018	-0.018	0.000	0.000	0.000	0.000
456	B	650	HOH	0	0.012	-0.001	24.060	0.021	0.021	0.000	0.000	0.000	0.000
457	B	651	HOH	0	-0.043	-0.038	22.576	-0.005	-0.005	0.000	0.000	0.000	0.000
458	B	652	HOH	0	0.013	0.000	15.244	-0.031	-0.031	0.000	0.000	0.000	0.000
459	B	653	HOH	0	-0.018	-0.019	38.427	-0.008	-0.008	0.000	0.000	0.000	0.000
460	B	654	HOH	0	-0.008	-0.008	30.872	-0.001	-0.001	0.000	0.000	0.000	0.000
461	B	655	HOH	0	-0.020	-0.015	23.003	-0.003	-0.003	0.000	0.000	0.000	0.000
462	B	656	HOH	0	-0.012	-0.015	19.576	0.050	0.050	0.000	0.000	0.000	0.000
463	B	657	HOH	0	-0.014	-0.010	43.202	-0.006	-0.006	0.000	0.000	0.000	0.000
464	B	658	HOH	0	-0.013	-0.011	24.509	-0.001	-0.001	0.000	0.000	0.000	0.000
465	B	659	HOH	0	0.000	-0.005	26.302	-0.004	-0.004	0.000	0.000	0.000	0.000
466	B	660	HOH	0	-0.007	-0.010	22.108	0.001	0.001	0.000	0.000	0.000	0.000
467	B	661	HOH	0	0.017	0.013	39.600	-0.003	-0.003	0.000	0.000	0.000	0.000
468	B	662	HOH	0	-0.002	-0.002	23.983	-0.026	-0.026	0.000	0.000	0.000	0.000
469	B	663	HOH	0	-0.040	-0.027	6.505	-0.341	-0.341	0.000	0.000	0.000	0.000
470	B	664	HOH	0	-0.003	-0.010	35.809	0.005	0.005	0.000	0.000	0.000	0.000
471	B	665	HOH	0	-0.013	-0.010	23.521	-0.001	-0.001	0.000	0.000	0.000	0.000
473	B	667	HOH	0	-0.009	-0.010	11.114	0.040	0.040	0.000	0.000	0.000	0.000
474	B	668	HOH	0	0.010	0.004	24.985	0.022	0.022	0.000	0.000	0.000	0.000
475	B	669	HOH	0	0.024	0.008	5.932	0.090	0.090	0.000	0.000	0.000	0.000
476	B	670	HOH	0	0.015	-0.008	8.159	-0.075	-0.075	0.000	0.000	0.000	0.000
477	B	671	HOH	0	-0.009	-0.010	39.526	-0.004	-0.004	0.000	0.000	0.000	0.000
478	B	672	HOH	0	0.001	0.002	14.102	-0.012	-0.012	0.000	0.000	0.000	0.000
479	B	673	HOH	0	0.043	0.027	46.581	0.004	0.004	0.000	0.000	0.000	0.000
480	B	674	HOH	0	-0.018	-0.025	18.967	0.024	0.024	0.000	0.000	0.000	0.000
481	B	675	HOH	0	0.043	0.024	29.769	0.015	0.015	0.000	0.000	0.000	0.000
482	B	676	HOH	0	-0.024	-0.023	30.775	-0.011	-0.011	0.000	0.000	0.000	0.000
483	B	677	HOH	0	0.013	-0.005	40.120	0.000	0.000	0.000	0.000	0.000	0.000
484	B	678	HOH	0	-0.036	-0.029	28.143	0.020	0.020	0.000	0.000	0.000	0.000
485	B	679	HOH	0	-0.005	-0.007	15.097	-0.026	-0.026	0.000	0.000	0.000	0.000
486	B	680	HOH	0	-0.012	-0.006	19.036	0.013	0.013	0.000	0.000	0.000	0.000
487	B	681	HOH	0	-0.005	-0.008	41.645	0.002	0.002	0.000	0.000	0.000	0.000
488	B	682	HOH	0	-0.013	-0.003	16.873	-0.016	-0.016	0.000	0.000	0.000	0.000
489	B	683	HOH	0	-0.032	-0.022	12.802	-0.031	-0.031	0.000	0.000	0.000	0.000
490	B	684	HOH	0	-0.046	-0.049	20.091	-0.041	-0.041	0.000	0.000	0.000	0.000
491	B	685	HOH	0	-0.006	-0.018	9.519	0.055	0.055	0.000	0.000	0.000	0.000
492	B	686	HOH	0	-0.055	-0.046	10.110	0.023	0.023	0.000	0.000	0.000	0.000
493	B	687	HOH	0	0.029	0.010	22.070	0.024	0.024	0.000	0.000	0.000	0.000
494	B	688	HOH	0	0.014	0.009	31.048	-0.001	-0.001	0.000	0.000	0.000	0.000
495	B	689	HOH	0	0.001	-0.009	24.314	-0.014	-0.014	0.000	0.000	0.000	0.000
496	B	690	HOH	0	0.032	0.005	40.584	0.001	0.001	0.000	0.000	0.000	0.000
497	B	691	HOH	0	0.002	-0.001	21.360	0.007	0.007	0.000	0.000	0.000	0.000
498	B	692	HOH	0	0.006	-0.008	22.910	0.000	0.000	0.000	0.000	0.000	0.000
499	B	693	HOH	0	-0.009	-0.001	12.927	-0.088	-0.088	0.000	0.000	0.000	0.000
500	B	694	HOH	0	-0.005	-0.011	26.944	0.017	0.017	0.000	0.000	0.000	0.000
501	B	695	HOH	0	-0.004	-0.015	40.704	0.004	0.004	0.000	0.000	0.000	0.000
502	B	696	HOH	0	0.012	0.000	22.212	0.022	0.022	0.000	0.000	0.000	0.000
503	B	697	HOH	0	0.025	0.006	10.162	0.035	0.035	0.000	0.000	0.000	0.000
504	B	698	HOH	0	-0.027	-0.025	19.955	-0.001	-0.001	0.000	0.000	0.000	0.000
505	B	699	HOH	0	-0.033	-0.031	26.937	0.000	0.000	0.000	0.000	0.000	0.000
506	B	700	HOH	0	0.014	0.010	7.177	0.432	0.432	0.000	0.000	0.000	0.000
507	B	701	HOH	0	-0.031	-0.026	29.173	0.003	0.003	0.000	0.000	0.000	0.000
508	B	702	HOH	0	-0.045	-0.034	35.374	-0.001	-0.001	0.000	0.000	0.000	0.000
509	B	703	HOH	0	0.015	-0.002	21.502	0.006	0.006	0.000	0.000	0.000	0.000
510	B	704	HOH	0	-0.008	-0.003	20.218	0.001	0.001	0.000	0.000	0.000	0.000
511	B	705	HOH	0	0.024	0.018	40.947	-0.006	-0.006	0.000	0.000	0.000	0.000
512	B	706	HOH	0	-0.019	-0.008	24.891	-0.006	-0.006	0.000	0.000	0.000	0.000
513	B	707	HOH	0	-0.037	-0.019	11.738	-0.053	-0.053	0.000	0.000	0.000	0.000
514	B	708	HOH	0	-0.019	-0.024	21.627	-0.003	-0.003	0.000	0.000	0.000	0.000
515	B	709	HOH	0	0.005	-0.002	16.058	-0.024	-0.024	0.000	0.000	0.000	0.000
516	B	710	HOH	0	-0.020	-0.009	18.523	-0.006	-0.006	0.000	0.000	0.000	0.000
517	B	711	HOH	0	-0.030	-0.037	11.244	0.079	0.079	0.000	0.000	0.000	0.000
518	B	712	HOH	0	-0.030	-0.022	29.614	0.001	0.001	0.000	0.000	0.000	0.000
519	B	713	HOH	0	-0.017	-0.016	16.720	-0.011	-0.011	0.000	0.000	0.000	0.000
520	B	714	HOH	0	-0.012	-0.016	19.253	-0.018	-0.018	0.000	0.000	0.000	0.000
521	B	715	HOH	0	-0.020	-0.020	5.242	-0.319	-0.319	0.000	0.000	0.000	0.000
522	B	716	HOH	0	-0.045	-0.035	22.235	-0.020	-0.020	0.000	0.000	0.000	0.000
523	B	717	HOH	0	0.002	0.005	21.230	-0.016	-0.016	0.000	0.000	0.000	0.000
524	B	718	HOH	0	0.033	0.020	10.551	-0.040	-0.040	0.000	0.000	0.000	0.000
525	B	719	HOH	0	-0.012	-0.018	10.510	0.016	0.016	0.000	0.000	0.000	0.000
526	B	720	HOH	0	-0.013	-0.008	16.468	-0.004	-0.004	0.000	0.000	0.000	0.000
527	B	721	HOH	0	0.049	0.026	20.521	-0.005	-0.005	0.000	0.000	0.000	0.000
528	B	722	HOH	0	-0.027	-0.029	24.148	0.011	0.011	0.000	0.000	0.000	0.000
529	B	723	HOH	0	-0.037	-0.030	38.053	-0.004	-0.004	0.000	0.000	0.000	0.000
530	B	724	HOH	0	-0.055	-0.037	40.835	-0.004	-0.004	0.000	0.000	0.000	0.000
531	B	725	HOH	0	-0.003	0.001	19.640	-0.021	-0.021	0.000	0.000	0.000	0.000
532	B	726	HOH	0	-0.019	-0.033	29.290	0.016	0.016	0.000	0.000	0.000	0.000
533	B	727	HOH	0	-0.023	-0.014	17.523	-0.030	-0.030	0.000	0.000	0.000	0.000
534	B	728	HOH	0	0.029	0.013	25.600	0.009	0.009	0.000	0.000	0.000	0.000
535	B	729	HOH	0	0.034	0.025	25.751	-0.001	-0.001	0.000	0.000	0.000	0.000
536	B	730	HOH	0	-0.043	-0.042	7.998	-0.105	-0.105	0.000	0.000	0.000	0.000
537	B	731	HOH	0	-0.021	-0.016	17.242	0.011	0.011	0.000	0.000	0.000	0.000
538	B	732	HOH	0	-0.006	-0.014	22.917	-0.035	-0.035	0.000	0.000	0.000	0.000
539	B	733	HOH	0	-0.023	-0.016	17.785	-0.014	-0.014	0.000	0.000	0.000	0.000
540	B	734	HOH	0	0.017	0.008	40.394	0.003	0.003	0.000	0.000	0.000	0.000
541	B	735	HOH	0	-0.009	0.002	22.466	-0.007	-0.007	0.000	0.000	0.000	0.000
542	B	736	HOH	0	-0.021	-0.022	17.710	-0.038	-0.038	0.000	0.000	0.000	0.000
543	B	737	HOH	0	-0.029	-0.025	16.880	-0.011	-0.011	0.000	0.000	0.000	0.000
544	B	738	HOH	0	-0.029	-0.029	40.014	-0.007	-0.007	0.000	0.000	0.000	0.000
545	B	739	HOH	0	-0.003	-0.007	28.606	0.004	0.004	0.000	0.000	0.000	0.000
546	B	740	HOH	0	0.001	-0.006	29.378	0.001	0.001	0.000	0.000	0.000	0.000
547	B	741	HOH	0	0.019	0.016	15.633	-0.027	-0.027	0.000	0.000	0.000	0.000
548	B	742	HOH	0	-0.043	-0.031	31.632	0.011	0.011	0.000	0.000	0.000	0.000
549	B	743	HOH	0	-0.007	-0.009	7.866	0.038	0.038	0.000	0.000	0.000	0.000
550	B	744	HOH	0	-0.013	0.000	17.379	0.033	0.033	0.000	0.000	0.000	0.000
551	B	745	HOH	0	-0.024	-0.016	26.040	0.009	0.009	0.000	0.000	0.000	0.000
552	B	746	HOH	0	-0.031	-0.025	17.770	0.021	0.021	0.000	0.000	0.000	0.000
553	B	747	HOH	0	-0.012	-0.015	38.561	-0.005	-0.005	0.000	0.000	0.000	0.000
554	B	748	HOH	0	-0.012	-0.011	14.723	0.073	0.073	0.000	0.000	0.000	0.000
555	B	749	HOH	0	-0.019	-0.021	39.081	0.001	0.001	0.000	0.000	0.000	0.000
556	B	750	HOH	0	-0.013	-0.014	46.147	-0.004	-0.004	0.000	0.000	0.000	0.000
557	B	751	HOH	0	-0.004	-0.010	19.052	0.003	0.003	0.000	0.000	0.000	0.000
558	B	752	HOH	0	0.025	0.013	42.230	0.004	0.004	0.000	0.000	0.000	0.000
559	B	753	HOH	0	-0.041	-0.040	24.285	0.026	0.026	0.000	0.000	0.000	0.000
560	B	754	HOH	0	-0.010	-0.007	23.355	0.013	0.013	0.000	0.000	0.000	0.000
561	B	755	HOH	0	-0.031	-0.023	24.925	-0.004	-0.004	0.000	0.000	0.000	0.000
562	B	756	HOH	0	-0.005	-0.013	20.489	-0.025	-0.025	0.000	0.000	0.000	0.000
563	B	757	HOH	0	0.006	0.002	42.467	0.001	0.001	0.000	0.000	0.000	0.000
564	B	758	HOH	0	0.004	-0.001	27.273	0.012	0.012	0.000	0.000	0.000	0.000
565	B	759	HOH	0	-0.005	-0.002	27.208	-0.008	-0.008	0.000	0.000	0.000	0.000
566	B	760	HOH	0	-0.019	-0.013	13.662	0.037	0.037	0.000	0.000	0.000	0.000
567	B	761	HOH	0	-0.013	-0.013	18.131	-0.038	-0.038	0.000	0.000	0.000	0.000
568	B	762	HOH	0	0.017	0.010	22.041	0.009	0.009	0.000	0.000	0.000	0.000
569	B	763	HOH	0	-0.041	-0.030	44.388	-0.001	-0.001	0.000	0.000	0.000	0.000
570	B	764	HOH	0	-0.002	-0.005	31.759	0.007	0.007	0.000	0.000	0.000	0.000
571	B	765	HOH	0	0.029	0.027	28.721	-0.001	-0.001	0.000	0.000	0.000	0.000
572	B	766	HOH	0	-0.024	-0.018	44.007	0.000	0.000	0.000	0.000	0.000	0.000
573	B	767	HOH	0	-0.017	-0.014	44.672	-0.001	-0.001	0.000	0.000	0.000	0.000
574	B	768	HOH	0	-0.014	-0.008	44.985	0.000	0.000	0.000	0.000	0.000	0.000
575	B	769	HOH	0	0.019	0.017	22.516	0.001	0.001	0.000	0.000	0.000	0.000
576	B	770	HOH	0	-0.028	-0.021	11.780	0.054	0.054	0.000	0.000	0.000	0.000
577	B	771	HOH	0	0.030	0.018	12.713	-0.019	-0.019	0.000	0.000	0.000	0.000
578	B	772	HOH	0	-0.018	-0.024	16.530	0.024	0.024	0.000	0.000	0.000	0.000
579	B	773	HOH	0	-0.021	-0.015	36.609	-0.009	-0.009	0.000	0.000	0.000	0.000
580	B	774	HOH	0	-0.050	-0.040	39.778	0.004	0.004	0.000	0.000	0.000	0.000
581	B	775	HOH	0	-0.002	-0.006	25.223	0.002	0.002	0.000	0.000	0.000	0.000
582	B	776	HOH	0	0.021	0.009	16.252	0.014	0.014	0.000	0.000	0.000	0.000
583	B	777	HOH	0	-0.024	-0.024	28.386	-0.006	-0.006	0.000	0.000	0.000	0.000
584	B	778	HOH	0	0.001	-0.003	43.317	0.005	0.005	0.000	0.000	0.000	0.000
585	B	779	HOH	0	0.032	0.023	9.949	-0.062	-0.062	0.000	0.000	0.000	0.000
586	B	780	HOH	0	0.011	0.008	10.881	-0.068	-0.068	0.000	0.000	0.000	0.000
587	B	781	HOH	0	-0.012	-0.015	43.052	0.000	0.000	0.000	0.000	0.000	0.000
588	B	782	HOH	0	0.058	0.033	23.081	0.034	0.034	0.000	0.000	0.000	0.000
589	B	783	HOH	0	0.002	0.001	22.036	-0.010	-0.010	0.000	0.000	0.000	0.000
590	B	784	HOH	0	-0.015	-0.010	42.475	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #306(B:402:K36)