FMO DATABASE

FMODB ID: M3N2Z

Calculation Name: 7CB7-B-Xray345

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	OptHLSideSolv
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	-5684114.704118
FMO2-HF: Nuclear repulsion	5539557.158348
FMO2-HF: Total energy	-144557.54577
FMO2-MP2: Total energy	-144960.05471

3D Structure

Snapshot

Ligand structure

B1S

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.
-128.245617	-98.975531	67.469332	-31.192891	-65.546527	0.027081

Interactive mode: IFIE and PIEDA for fragment #306(B:401:B1S)

Summations of interaction energy for fragment #306(B:401:B1S)

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.
-160.521	-131.718	97.049	-46.781	-79.072	-0.068

Interaction energy analysis for fragmet #306(B:401:B1S)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.135 / q_NPA : -0.104

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	-0.054	-0.010	3.788	-0.074	0.424	0.006	-0.135	-0.370	0.001
41	B	41	HIS	0	0.017	-0.019	1.886	-15.531	-15.086	9.612	-3.745	-6.313	0.020
42	B	42	VAL	0	0.017	0.009	4.509	0.227	0.389	-0.001	-0.013	-0.148	0.000
44	B	44	CYS	0	-0.074	-0.018	4.519	-0.325	-0.229	-0.001	-0.004	-0.091	0.000
49	B	49	MET	0	-0.071	-0.030	2.543	-2.090	-0.737	1.456	-0.406	-2.403	0.001
50	B	50	LEU	0	0.002	0.021	4.116	-0.801	-0.610	0.000	-0.022	-0.169	0.000
52	B	52	PRO	0	-0.010	0.031	4.173	0.106	0.209	-0.001	-0.008	-0.093	0.000
54	B	54	TYR	0	0.055	-0.014	3.270	-0.162	0.235	0.016	-0.093	-0.319	0.000
140	B	140	PHE	0	0.044	-0.003	2.698	-2.453	-0.721	0.967	-0.957	-1.742	0.011
141	B	141	LEU	0	0.035	0.037	2.432	-8.708	-6.072	1.311	-1.490	-2.457	-0.014
142	B	142	ASN	0	0.090	0.049	2.192	-3.812	1.829	2.803	-2.617	-5.828	-0.011
143	B	143	GLY	0	0.060	0.045	3.162	1.066	1.173	0.042	0.546	-0.694	-0.001
144	B	144	SER	0	-0.015	-0.008	2.678	0.660	2.886	0.362	-0.940	-1.648	-0.006
146	B	146	GLY	0	0.033	-0.001	3.432	0.204	0.547	0.016	0.320	-0.678	0.000
163	B	163	HIS	0	-0.021	-0.016	1.800	-17.790	-21.124	12.069	-4.208	-4.526	0.044
164	B	164	HIS	0	0.022	0.006	3.215	-2.293	-1.034	0.022	-0.448	-0.834	-0.001
165	B	165	MET	0	0.009	0.010	2.000	-22.443	-17.784	12.206	-6.696	-10.169	-0.030
166	B	166	GLU	-1	-0.774	-0.832	1.934	-19.628	-15.206	9.836	-4.124	-10.134	0.021
167	B	167	LEU	0	0.034	0.034	2.409	-9.158	-6.836	1.533	-1.312	-2.544	-0.019
168	B	168	PRO	0	0.052	0.023	4.957	-1.060	-0.889	-0.001	-0.006	-0.165	0.000
172	B	172	HIS	1	0.772	0.878	2.806	-10.457	-8.212	0.783	-0.979	-2.050	0.011
181	B	181	PHE	0	0.012	-0.005	4.263	0.031	0.158	-0.001	-0.007	-0.119	0.000
187	B	187	ASP	-1	-0.707	-0.806	2.126	-1.158	-1.109	2.747	-1.102	-1.693	0.002
188	B	188	ARG	1	0.939	0.967	2.302	0.247	-0.166	2.856	0.504	-2.946	-0.016
189	B	189	GLN	0	0.000	0.017	1.984	-10.827	-9.517	8.830	-3.161	-6.978	-0.038
190	B	190	THR	0	-0.034	-0.027	3.964	0.197	0.601	0.005	-0.090	-0.320	0.000
192	B	192	GLN	0	0.060	0.038	4.424	0.709	0.829	-0.001	-0.003	-0.116	0.000
328	B	522	HOH	0	-0.020	-0.021	2.564	-3.568	-2.286	0.795	-0.882	-1.195	-0.013
360	B	554	HOH	0	-0.026	-0.028	3.108	0.104	0.769	0.101	-0.349	-0.417	-0.002
374	B	568	HOH	0	-0.052	-0.046	2.354	-2.566	-0.333	1.162	-1.709	-1.686	-0.015
378	B	572	HOH	0	-0.024	-0.025	4.694	0.191	0.227	-0.001	-0.002	-0.034	0.000
380	B	574	HOH	0	-0.060	-0.050	3.925	0.320	0.397	0.000	-0.012	-0.065	0.000
386	B	580	HOH	0	-0.017	-0.011	2.231	-2.141	-0.079	1.318	-1.529	-1.852	-0.014
450	B	644	HOH	0	-0.007	-0.016	2.392	-0.286	0.397	0.767	-0.501	-0.949	-0.003
452	B	646	HOH	0	-0.012	-0.020	2.331	-4.650	-1.683	1.694	-2.115	-2.546	-0.016
472	B	666	HOH	0	0.020	0.006	1.637	-19.491	-29.964	23.741	-8.486	-4.781	0.020
1	B	1	SER	0	-0.043	-0.020	33.085	-0.004	-0.004	0.000	0.000	0.000	0.000
2	B	2	GLY	0	0.050	0.027	29.028	-0.007	-0.007	0.000	0.000	0.000	0.000
3	B	3	PHE	0	-0.017	0.008	26.536	0.002	0.002	0.000	0.000	0.000	0.000
4	B	4	ARG	1	0.977	0.998	23.732	-0.400	-0.400	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.867	0.945	18.101	-0.825	-0.825	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.029	-0.005	21.300	-0.026	-0.026	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.064	0.041	17.759	0.031	0.031	0.000	0.000	0.000	0.000
8	B	8	PHE	0	-0.004	0.000	19.398	-0.112	-0.112	0.000	0.000	0.000	0.000
9	B	9	PRO	0	0.015	0.001	20.115	0.044	0.044	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.042	0.006	18.006	0.010	0.010	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.028	0.027	19.441	0.035	0.035	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.885	0.933	21.232	-0.516	-0.516	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.050	0.034	15.416	-0.011	-0.011	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.757	-0.835	16.634	0.769	0.769	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.011	0.018	17.522	-0.001	-0.001	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.052	-0.016	17.128	-0.072	-0.072	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.014	0.032	10.973	0.053	0.053	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.020	0.003	13.169	-0.136	-0.136	0.000	0.000	0.000	0.000
19	B	19	GLN	0	-0.015	-0.010	10.711	0.245	0.245	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.006	-0.016	9.856	-0.204	-0.204	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.011	0.000	9.306	0.366	0.366	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.061	-0.012	10.248	-0.211	-0.211	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.013	0.036	10.802	0.079	0.079	0.000	0.000	0.000	0.000
24	B	24	THR	0	0.017	0.007	11.267	0.034	0.034	0.000	0.000	0.000	0.000
25	B	25	THR	0	0.007	0.044	5.356	-0.099	-0.099	0.000	0.000	0.000	0.000
26	B	26	THR	0	0.022	0.013	6.705	-0.134	-0.134	0.000	0.000	0.000	0.000
28	B	28	ASN	0	-0.035	-0.026	5.872	-0.994	-0.994	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.032	0.007	8.276	0.169	0.169	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.014	-0.006	11.258	-0.047	-0.047	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.022	-0.017	14.144	-0.065	-0.065	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.017	0.010	17.517	-0.019	-0.019	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.690	-0.806	20.475	0.451	0.451	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.761	-0.814	22.726	0.403	0.403	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.011	0.000	18.166	-0.020	-0.020	0.000	0.000	0.000	0.000
36	B	36	VAL	0	0.000	-0.003	13.721	0.043	0.043	0.000	0.000	0.000	0.000
37	B	37	TYR	0	-0.035	-0.018	14.024	-0.046	-0.046	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.034	0.010	8.944	0.072	0.072	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.036	0.020	5.628	-0.274	-0.274	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.832	0.888	6.243	0.464	0.464	0.000	0.000	0.000	0.000
43	B	43	ILE	0	-0.022	-0.006	7.461	-0.260	-0.260	0.000	0.000	0.000	0.000
45	B	45	THR	0	0.051	0.003	6.917	0.256	0.256	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.039	-0.006	6.312	-0.066	-0.066	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.908	-0.956	6.661	-1.218	-1.218	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.771	-0.814	7.141	-0.301	-0.301	0.000	0.000	0.000	0.000
51	B	51	ASN	0	-0.043	-0.023	6.892	-0.014	-0.014	0.000	0.000	0.000	0.000
53	B	53	ASN	0	0.025	0.021	7.451	0.024	0.024	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.802	-0.861	9.974	0.017	0.017	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.855	-0.929	13.600	-0.070	-0.070	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.083	-0.045	8.572	0.035	0.035	0.000	0.000	0.000	0.000
58	B	58	LEU	0	0.016	0.011	12.385	0.075	0.075	0.000	0.000	0.000	0.000
59	B	59	ILE	0	-0.025	0.002	13.768	0.033	0.033	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.864	0.940	15.024	0.060	0.060	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.814	0.929	12.462	-0.304	-0.304	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.004	-0.004	16.688	-0.021	-0.021	0.000	0.000	0.000	0.000
63	B	63	ASN	0	-0.027	-0.014	18.505	0.056	0.056	0.000	0.000	0.000	0.000
64	B	64	HIS	0	0.058	0.043	19.473	0.050	0.050	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.016	-0.001	16.661	-0.031	-0.031	0.000	0.000	0.000	0.000
66	B	66	PHE	0	0.029	0.016	12.557	0.055	0.055	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.004	0.018	14.611	-0.056	-0.056	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.020	0.007	14.064	0.131	0.131	0.000	0.000	0.000	0.000
69	B	69	GLN	0	-0.020	-0.020	15.053	-0.041	-0.041	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.067	0.047	15.505	0.098	0.098	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.042	0.028	16.610	-0.072	-0.072	0.000	0.000	0.000	0.000
72	B	72	ASN	0	0.011	0.004	17.072	0.055	0.055	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.019	0.014	19.595	-0.040	-0.040	0.000	0.000	0.000	0.000
74	B	74	GLN	0	-0.015	0.002	19.472	0.058	0.058	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.003	0.017	18.534	-0.040	-0.040	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.877	0.938	19.850	-0.250	-0.250	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.013	0.017	17.339	0.003	0.003	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.013	-0.013	20.728	-0.041	-0.041	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.025	0.014	21.541	-0.039	-0.039	0.000	0.000	0.000	0.000
80	B	80	HIS	1	0.844	0.926	16.152	-0.252	-0.252	0.000	0.000	0.000	0.000
81	B	81	SER	0	0.010	0.010	16.708	-0.053	-0.053	0.000	0.000	0.000	0.000
82	B	82	MET	0	0.007	0.037	11.132	0.066	0.066	0.000	0.000	0.000	0.000
83	B	83	GLN	0	0.022	0.025	13.461	-0.009	-0.009	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.015	0.009	12.488	0.001	0.001	0.000	0.000	0.000	0.000
85	B	85	CYS	0	0.012	0.008	7.053	-0.099	-0.099	0.000	0.000	0.000	0.000
86	B	86	VAL	0	-0.012	0.001	8.221	0.068	0.068	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.029	-0.017	10.680	-0.139	-0.139	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.851	0.917	12.290	-0.368	-0.368	0.000	0.000	0.000	0.000
89	B	89	LEU	0	0.003	0.002	13.748	-0.090	-0.090	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.858	0.932	17.383	-0.329	-0.329	0.000	0.000	0.000	0.000
91	B	91	VAL	0	0.020	0.007	18.999	-0.013	-0.013	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.759	-0.817	21.839	0.326	0.326	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.007	-0.009	23.823	-0.033	-0.033	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.014	0.004	23.681	0.036	0.036	0.000	0.000	0.000	0.000
95	B	95	ASN	0	0.015	0.012	20.085	-0.064	-0.064	0.000	0.000	0.000	0.000
96	B	96	PRO	0	0.034	0.017	23.540	-0.003	-0.003	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.801	0.891	22.560	-0.442	-0.442	0.000	0.000	0.000	0.000
98	B	98	THR	0	0.026	0.030	22.620	0.060	0.060	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.014	0.004	21.789	-0.043	-0.043	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.890	0.941	24.741	-0.397	-0.397	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.045	-0.031	21.862	0.054	0.054	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.892	0.939	22.752	-0.576	-0.576	0.000	0.000	0.000	0.000
103	B	103	PHE	0	-0.011	0.005	18.453	0.085	0.085	0.000	0.000	0.000	0.000
104	B	104	VAL	0	-0.012	0.002	19.513	-0.072	-0.072	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.865	0.921	13.941	-0.609	-0.609	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.038	-0.003	15.817	-0.089	-0.089	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.077	0.030	19.106	0.015	0.015	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.046	0.025	18.293	0.089	0.089	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.016	0.006	18.537	-0.101	-0.101	0.000	0.000	0.000	0.000
110	B	110	GLN	0	-0.041	-0.003	19.505	-0.088	-0.088	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.022	-0.039	17.357	0.128	0.128	0.000	0.000	0.000	0.000
112	B	112	PHE	0	0.013	0.002	11.578	-0.081	-0.081	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.015	0.011	15.430	0.013	0.013	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.010	0.013	8.898	0.003	0.003	0.000	0.000	0.000	0.000
115	B	115	LEU	0	-0.016	0.000	12.289	-0.217	-0.217	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.059	0.043	8.671	0.235	0.235	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.048	-0.012	8.561	-0.592	-0.592	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.032	0.001	5.463	0.553	0.553	0.000	0.000	0.000	0.000
119	B	119	ASN	0	0.019	0.020	8.193	-0.058	-0.058	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.080	0.056	9.734	-0.153	-0.153	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.030	-0.008	11.645	-0.083	-0.083	0.000	0.000	0.000	0.000
122	B	122	PRO	0	-0.005	-0.017	12.215	0.102	0.102	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.054	-0.006	11.485	-0.172	-0.172	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.046	0.019	13.000	-0.178	-0.178	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.009	-0.002	13.099	0.225	0.225	0.000	0.000	0.000	0.000
126	B	126	TYR	0	-0.030	-0.004	7.451	-0.245	-0.245	0.000	0.000	0.000	0.000
127	B	127	GLN	0	-0.006	-0.001	14.117	0.228	0.228	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.047	-0.004	12.169	0.154	0.154	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.055	0.021	14.321	-0.130	-0.130	0.000	0.000	0.000	0.000
130	B	130	MET	0	-0.002	0.035	12.407	0.227	0.227	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.719	0.825	13.709	-1.003	-1.003	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.038	0.019	16.003	0.047	0.047	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.029	0.013	14.183	0.161	0.161	0.000	0.000	0.000	0.000
134	B	134	PHE	0	0.004	-0.007	13.518	0.021	0.021	0.000	0.000	0.000	0.000
135	B	135	THR	0	0.012	0.010	10.088	0.210	0.210	0.000	0.000	0.000	0.000
136	B	136	ILE	0	0.002	0.005	8.037	-0.360	-0.360	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.912	0.956	8.649	-0.324	-0.324	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.036	0.009	9.351	0.017	0.017	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.035	-0.004	6.552	0.622	0.622	0.000	0.000	0.000	0.000
147	B	147	SER	0	-0.073	-0.032	6.469	-0.463	-0.463	0.000	0.000	0.000	0.000
148	B	148	VAL	0	0.016	-0.002	8.518	0.248	0.248	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.036	-0.024	11.411	0.110	0.110	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.038	-0.035	13.381	-0.200	-0.200	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.027	0.018	17.158	-0.019	-0.019	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.044	-0.012	20.461	-0.011	-0.011	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.809	-0.855	23.626	0.441	0.441	0.000	0.000	0.000	0.000
154	B	154	TYR	0	0.038	0.008	27.074	-0.017	-0.017	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.826	-0.910	28.303	0.425	0.425	0.000	0.000	0.000	0.000
156	B	156	CYS	0	-0.005	0.027	25.155	0.005	0.005	0.000	0.000	0.000	0.000
157	B	157	VAL	0	-0.003	0.014	19.878	0.015	0.015	0.000	0.000	0.000	0.000
158	B	158	SER	0	0.026	0.004	21.336	-0.036	-0.036	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.035	0.013	16.123	0.080	0.080	0.000	0.000	0.000	0.000
160	B	160	CYS	0	-0.003	0.010	15.340	-0.112	-0.112	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.022	0.016	6.490	-0.528	-0.528	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.016	0.029	8.631	-0.039	-0.039	0.000	0.000	0.000	0.000
169	B	169	THR	0	-0.036	-0.017	6.079	-0.029	-0.029	0.000	0.000	0.000	0.000
170	B	170	GLY	0	0.018	0.028	5.842	0.129	0.129	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.038	-0.005	6.284	1.192	1.192	0.000	0.000	0.000	0.000
173	B	173	ALA	0	0.072	0.027	5.821	-2.112	-2.112	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.025	-0.002	6.312	0.789	0.789	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.012	0.011	7.673	-0.340	-0.340	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.708	-0.820	10.158	0.977	0.977	0.000	0.000	0.000	0.000
177	B	177	LEU	0	-0.002	-0.008	12.555	0.017	0.017	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.793	-0.795	14.816	0.441	0.441	0.000	0.000	0.000	0.000
179	B	179	GLY	0	0.023	0.018	10.884	-0.090	-0.090	0.000	0.000	0.000	0.000
180	B	180	ASN	0	-0.020	-0.021	10.644	-0.161	-0.161	0.000	0.000	0.000	0.000
182	B	182	TYR	0	-0.072	-0.013	10.327	-0.198	-0.198	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.077	0.033	11.191	0.169	0.169	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.023	0.013	11.839	-0.042	-0.042	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.016	0.004	6.684	-0.093	-0.093	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.011	0.013	5.582	0.052	0.052	0.000	0.000	0.000	0.000
191	B	191	ALA	0	0.001	0.005	6.817	-0.165	-0.165	0.000	0.000	0.000	0.000
193	B	193	ALA	0	0.021	0.005	7.944	-0.350	-0.350	0.000	0.000	0.000	0.000
194	B	194	ALA	0	-0.015	0.009	10.227	0.205	0.205	0.000	0.000	0.000	0.000
195	B	195	GLY	0	0.042	0.028	11.731	-0.188	-0.188	0.000	0.000	0.000	0.000
196	B	196	THR	0	-0.002	0.012	15.475	0.071	0.071	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.737	-0.831	16.924	0.750	0.750	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.016	-0.014	18.770	-0.067	-0.067	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.033	-0.016	20.734	0.087	0.087	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.035	-0.008	18.681	-0.024	-0.024	0.000	0.000	0.000	0.000
201	B	201	THR	0	0.015	-0.030	23.239	-0.004	-0.004	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.018	0.010	25.414	-0.016	-0.016	0.000	0.000	0.000	0.000
203	B	203	ASN	0	-0.003	-0.023	21.372	-0.043	-0.043	0.000	0.000	0.000	0.000
204	B	204	VAL	0	0.003	0.020	25.439	-0.013	-0.013	0.000	0.000	0.000	0.000
205	B	205	LEU	0	-0.001	0.000	27.270	-0.023	-0.023	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.015	0.016	27.292	-0.018	-0.018	0.000	0.000	0.000	0.000
207	B	207	TRP	0	-0.029	-0.018	26.680	-0.016	-0.016	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.026	0.008	28.823	-0.021	-0.021	0.000	0.000	0.000	0.000
209	B	209	TYR	0	0.003	-0.023	32.199	-0.014	-0.014	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.007	0.004	30.238	-0.013	-0.013	0.000	0.000	0.000	0.000
211	B	211	ALA	0	0.013	0.011	32.271	-0.013	-0.013	0.000	0.000	0.000	0.000
212	B	212	VAL	0	0.019	0.017	33.912	-0.015	-0.015	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.018	0.017	34.097	-0.014	-0.014	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.080	-0.038	33.301	-0.013	-0.013	0.000	0.000	0.000	0.000
215	B	215	GLY	0	-0.015	0.008	36.862	-0.009	-0.009	0.000	0.000	0.000	0.000
216	B	216	ASP	-1	-0.792	-0.865	35.298	0.145	0.145	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.891	0.903	37.053	-0.122	-0.122	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.081	-0.038	35.681	-0.009	-0.009	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.022	0.015	35.478	-0.008	-0.008	0.000	0.000	0.000	0.000
220	B	220	LEU	0	-0.001	0.013	38.759	0.002	0.002	0.000	0.000	0.000	0.000
221	B	221	ASN	0	0.026	0.007	40.800	-0.006	-0.006	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.866	0.951	43.147	-0.083	-0.083	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.042	-0.018	42.820	-0.006	-0.006	0.000	0.000	0.000	0.000
224	B	224	THR	0	0.045	0.005	42.371	0.009	0.009	0.000	0.000	0.000	0.000
225	B	225	THR	0	0.006	0.012	38.410	-0.011	-0.011	0.000	0.000	0.000	0.000
226	B	226	THR	0	0.009	0.014	41.282	0.009	0.009	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.045	0.017	34.540	0.002	0.002	0.000	0.000	0.000	0.000
228	B	228	ASN	0	0.002	0.001	36.509	0.011	0.011	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.733	-0.806	37.505	0.097	0.097	0.000	0.000	0.000	0.000
230	B	230	PHE	0	-0.037	-0.020	31.997	-0.004	-0.004	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.047	0.021	32.938	0.011	0.011	0.000	0.000	0.000	0.000
232	B	232	LEU	0	0.007	0.011	33.030	0.000	0.000	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.008	-0.001	34.549	-0.011	-0.011	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.030	0.016	30.505	-0.006	-0.006	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.027	0.018	29.191	0.003	0.003	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.857	0.939	29.436	-0.067	-0.067	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.019	-0.004	30.199	-0.018	-0.018	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.024	0.000	24.631	0.015	0.015	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.011	-0.001	25.188	0.034	0.034	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.767	-0.773	23.217	0.341	0.341	0.000	0.000	0.000	0.000
241	B	241	PRO	0	0.012	0.037	26.342	-0.012	-0.012	0.000	0.000	0.000	0.000
242	B	242	LEU	0	-0.007	0.002	28.306	0.035	0.035	0.000	0.000	0.000	0.000
243	B	243	THR	0	0.028	0.009	28.332	-0.030	-0.030	0.000	0.000	0.000	0.000
244	B	244	GLN	0	0.042	0.024	31.138	-0.006	-0.006	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.751	-0.820	29.806	0.320	0.320	0.000	0.000	0.000	0.000
246	B	246	HIS	0	-0.008	-0.008	25.488	-0.024	-0.024	0.000	0.000	0.000	0.000
247	B	247	VAL	0	0.028	0.015	30.314	-0.001	-0.001	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.717	-0.787	33.524	0.242	0.242	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.019	0.012	27.411	-0.002	-0.002	0.000	0.000	0.000	0.000
250	B	250	LEU	0	0.014	0.019	30.280	0.012	0.012	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.031	0.036	32.930	-0.015	-0.015	0.000	0.000	0.000	0.000
252	B	252	PRO	0	0.031	0.019	33.905	-0.015	-0.015	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.031	0.028	30.738	-0.014	-0.014	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.013	-0.003	35.363	-0.019	-0.019	0.000	0.000	0.000	0.000
255	B	255	ALA	0	-0.007	0.005	38.008	-0.014	-0.014	0.000	0.000	0.000	0.000
256	B	256	GLN	0	0.019	0.023	36.180	0.001	0.001	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.063	-0.054	37.384	-0.012	-0.012	0.000	0.000	0.000	0.000
258	B	258	GLY	0	0.011	0.025	40.311	-0.011	-0.011	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.020	0.011	39.216	-0.011	-0.011	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.029	0.047	39.435	0.014	0.014	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.040	0.013	34.921	0.001	0.001	0.000	0.000	0.000	0.000
262	B	262	LEU	0	-0.003	-0.006	37.061	0.003	0.003	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.740	-0.812	39.120	0.129	0.129	0.000	0.000	0.000	0.000
264	B	264	MET	0	-0.003	0.018	34.592	-0.009	-0.009	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.080	-0.037	35.044	0.005	0.005	0.000	0.000	0.000	0.000
266	B	266	ALA	0	0.018	0.017	36.092	-0.006	-0.006	0.000	0.000	0.000	0.000
267	B	267	SER	0	0.012	0.012	37.347	-0.011	-0.011	0.000	0.000	0.000	0.000
268	B	268	LEU	0	0.024	0.007	30.223	-0.005	-0.005	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.854	0.914	34.411	-0.109	-0.109	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.798	-0.858	36.132	0.086	0.086	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.015	0.005	33.354	-0.009	-0.009	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.041	-0.006	30.024	-0.010	-0.010	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.033	0.000	33.675	-0.009	-0.009	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.023	-0.010	36.958	-0.008	-0.008	0.000	0.000	0.000	0.000
275	B	275	GLY	0	0.048	0.048	34.327	-0.011	-0.011	0.000	0.000	0.000	0.000
276	B	276	MET	0	0.002	-0.004	31.099	0.004	0.004	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.051	-0.025	35.307	-0.008	-0.008	0.000	0.000	0.000	0.000
278	B	278	GLY	0	-0.002	-0.001	36.050	-0.003	-0.003	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.910	0.978	36.367	-0.091	-0.091	0.000	0.000	0.000	0.000
280	B	280	THR	0	0.007	-0.002	32.245	-0.002	-0.002	0.000	0.000	0.000	0.000
281	B	281	ILE	0	-0.009	0.004	31.682	-0.005	-0.005	0.000	0.000	0.000	0.000
282	B	282	LEU	0	-0.014	-0.003	29.793	0.013	0.013	0.000	0.000	0.000	0.000
283	B	283	GLY	0	0.061	0.032	30.016	0.015	0.015	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.046	-0.012	26.898	-0.016	-0.016	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.064	0.026	28.822	-0.004	-0.004	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.036	-0.007	23.732	-0.014	-0.014	0.000	0.000	0.000	0.000
287	B	287	LEU	0	0.002	0.008	27.217	0.018	0.018	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.700	-0.786	21.077	0.548	0.548	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.763	-0.815	20.392	0.558	0.558	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.698	-0.797	16.067	1.185	1.185	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.048	-0.020	20.218	0.073	0.073	0.000	0.000	0.000	0.000
292	B	292	THR	0	0.027	0.002	21.835	-0.055	-0.055	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.047	0.000	24.465	-0.015	-0.015	0.000	0.000	0.000	0.000
294	B	294	PHE	0	0.042	0.018	25.562	-0.024	-0.024	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.767	-0.801	22.166	0.699	0.699	0.000	0.000	0.000	0.000
296	B	296	VAL	0	0.027	0.033	25.350	-0.016	-0.016	0.000	0.000	0.000	0.000
297	B	297	VAL	0	0.075	0.038	28.438	-0.018	-0.018	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.867	0.952	21.824	-0.648	-0.648	0.000	0.000	0.000	0.000
299	B	299	GLN	0	-0.081	-0.072	25.126	-0.035	-0.035	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.045	-0.017	28.616	-0.023	-0.023	0.000	0.000	0.000	0.000
301	B	301	SER	0	-0.039	-0.042	31.736	-0.021	-0.021	0.000	0.000	0.000	0.000
302	B	302	GLY	0	0.007	0.026	31.357	-0.013	-0.013	0.000	0.000	0.000	0.000
303	B	303	VAL	0	-0.011	0.005	29.200	-0.006	-0.006	0.000	0.000	0.000	0.000
304	B	304	THR	0	-0.038	-0.007	29.299	0.021	0.021	0.000	0.000	0.000	0.000
305	B	305	PHE	0	0.003	0.016	26.312	0.013	0.013	0.000	0.000	0.000	0.000
307	B	501	HOH	0	0.017	0.017	27.894	0.003	0.003	0.000	0.000	0.000	0.000
308	B	502	HOH	0	-0.032	-0.039	16.434	-0.004	-0.004	0.000	0.000	0.000	0.000
309	B	503	HOH	0	0.015	0.006	27.798	0.018	0.018	0.000	0.000	0.000	0.000
310	B	504	HOH	0	-0.043	-0.034	16.230	0.022	0.022	0.000	0.000	0.000	0.000
311	B	505	HOH	0	-0.009	-0.022	20.493	0.038	0.038	0.000	0.000	0.000	0.000
312	B	506	HOH	0	-0.055	-0.053	33.754	-0.007	-0.007	0.000	0.000	0.000	0.000
313	B	507	HOH	0	0.045	0.028	53.617	0.002	0.002	0.000	0.000	0.000	0.000
314	B	508	HOH	0	-0.033	-0.041	38.883	-0.001	-0.001	0.000	0.000	0.000	0.000
315	B	509	HOH	0	0.001	-0.009	27.087	-0.003	-0.003	0.000	0.000	0.000	0.000
316	B	510	HOH	0	-0.008	-0.015	8.467	-0.032	-0.032	0.000	0.000	0.000	0.000
317	B	511	HOH	0	-0.009	-0.005	20.383	0.011	0.011	0.000	0.000	0.000	0.000
318	B	512	HOH	0	-0.039	-0.031	10.810	0.099	0.099	0.000	0.000	0.000	0.000
319	B	513	HOH	0	-0.033	-0.037	37.406	0.001	0.001	0.000	0.000	0.000	0.000
320	B	514	HOH	0	-0.007	-0.003	24.789	0.012	0.012	0.000	0.000	0.000	0.000
321	B	515	HOH	0	-0.023	-0.036	24.438	0.003	0.003	0.000	0.000	0.000	0.000
322	B	516	HOH	0	-0.002	-0.003	26.599	-0.013	-0.013	0.000	0.000	0.000	0.000
323	B	517	HOH	0	-0.002	-0.012	10.680	0.031	0.031	0.000	0.000	0.000	0.000
324	B	518	HOH	0	-0.030	-0.038	43.562	0.004	0.004	0.000	0.000	0.000	0.000
325	B	519	HOH	0	0.001	-0.013	19.892	0.008	0.008	0.000	0.000	0.000	0.000
326	B	520	HOH	0	-0.007	-0.007	21.552	-0.026	-0.026	0.000	0.000	0.000	0.000
327	B	521	HOH	0	0.011	-0.005	37.430	0.003	0.003	0.000	0.000	0.000	0.000
329	B	523	HOH	0	-0.039	-0.046	16.855	-0.025	-0.025	0.000	0.000	0.000	0.000
330	B	524	HOH	0	-0.018	-0.022	37.254	-0.007	-0.007	0.000	0.000	0.000	0.000
331	B	525	HOH	0	0.022	0.005	25.127	-0.012	-0.012	0.000	0.000	0.000	0.000
332	B	526	HOH	0	-0.029	-0.024	21.868	-0.006	-0.006	0.000	0.000	0.000	0.000
333	B	527	HOH	0	-0.013	-0.016	18.133	0.027	0.027	0.000	0.000	0.000	0.000
334	B	528	HOH	0	-0.020	-0.013	12.606	0.026	0.026	0.000	0.000	0.000	0.000
335	B	529	HOH	0	-0.042	-0.032	32.402	0.001	0.001	0.000	0.000	0.000	0.000
336	B	530	HOH	0	-0.025	-0.029	10.932	0.040	0.040	0.000	0.000	0.000	0.000
337	B	531	HOH	0	-0.019	-0.020	30.688	0.008	0.008	0.000	0.000	0.000	0.000
338	B	532	HOH	0	-0.007	-0.001	25.619	0.018	0.018	0.000	0.000	0.000	0.000
339	B	533	HOH	0	0.013	0.017	7.684	0.119	0.119	0.000	0.000	0.000	0.000
340	B	534	HOH	0	-0.014	-0.027	11.480	0.035	0.035	0.000	0.000	0.000	0.000
341	B	535	HOH	0	-0.012	-0.019	15.832	0.006	0.006	0.000	0.000	0.000	0.000
342	B	536	HOH	0	0.000	-0.014	18.392	0.009	0.009	0.000	0.000	0.000	0.000
343	B	537	HOH	0	-0.029	-0.041	13.428	0.098	0.098	0.000	0.000	0.000	0.000
344	B	538	HOH	0	-0.037	-0.041	21.734	-0.013	-0.013	0.000	0.000	0.000	0.000
345	B	539	HOH	0	-0.017	-0.010	26.152	0.001	0.001	0.000	0.000	0.000	0.000
346	B	540	HOH	0	0.006	-0.005	5.948	-0.064	-0.064	0.000	0.000	0.000	0.000
347	B	541	HOH	0	-0.059	-0.055	36.384	-0.004	-0.004	0.000	0.000	0.000	0.000
348	B	542	HOH	0	-0.001	-0.004	10.018	-0.064	-0.064	0.000	0.000	0.000	0.000
349	B	543	HOH	0	-0.037	-0.027	26.729	0.002	0.002	0.000	0.000	0.000	0.000
350	B	544	HOH	0	0.005	-0.004	20.134	-0.023	-0.023	0.000	0.000	0.000	0.000
351	B	545	HOH	0	0.015	0.003	38.989	-0.003	-0.003	0.000	0.000	0.000	0.000
352	B	546	HOH	0	-0.010	-0.026	24.349	0.015	0.015	0.000	0.000	0.000	0.000
353	B	547	HOH	0	-0.003	-0.016	18.870	0.018	0.018	0.000	0.000	0.000	0.000
354	B	548	HOH	0	0.022	-0.004	23.450	0.012	0.012	0.000	0.000	0.000	0.000
355	B	549	HOH	0	-0.004	-0.031	15.428	0.052	0.052	0.000	0.000	0.000	0.000
356	B	550	HOH	0	-0.025	-0.030	28.548	0.008	0.008	0.000	0.000	0.000	0.000
357	B	551	HOH	0	0.013	-0.001	19.345	0.011	0.011	0.000	0.000	0.000	0.000
358	B	552	HOH	0	0.009	-0.001	7.460	0.030	0.030	0.000	0.000	0.000	0.000
359	B	553	HOH	0	-0.036	-0.048	25.458	-0.013	-0.013	0.000	0.000	0.000	0.000
361	B	555	HOH	0	0.009	0.004	7.244	-0.033	-0.033	0.000	0.000	0.000	0.000
362	B	556	HOH	0	-0.007	-0.006	24.167	-0.024	-0.024	0.000	0.000	0.000	0.000
363	B	557	HOH	0	-0.024	-0.029	11.376	-0.003	-0.003	0.000	0.000	0.000	0.000
364	B	558	HOH	0	-0.014	-0.020	42.306	0.003	0.003	0.000	0.000	0.000	0.000
365	B	559	HOH	0	-0.029	-0.017	38.993	-0.001	-0.001	0.000	0.000	0.000	0.000
366	B	560	HOH	0	-0.004	-0.012	16.625	-0.014	-0.014	0.000	0.000	0.000	0.000
367	B	561	HOH	0	-0.023	-0.008	45.073	0.001	0.001	0.000	0.000	0.000	0.000
368	B	562	HOH	0	-0.020	-0.020	44.039	-0.002	-0.002	0.000	0.000	0.000	0.000
369	B	563	HOH	0	-0.025	-0.024	21.350	-0.017	-0.017	0.000	0.000	0.000	0.000
370	B	564	HOH	0	-0.004	-0.019	32.051	-0.009	-0.009	0.000	0.000	0.000	0.000
371	B	565	HOH	0	0.006	-0.008	40.237	-0.004	-0.004	0.000	0.000	0.000	0.000
372	B	566	HOH	0	0.002	-0.003	7.409	-0.100	-0.100	0.000	0.000	0.000	0.000
373	B	567	HOH	0	-0.017	-0.021	27.635	0.008	0.008	0.000	0.000	0.000	0.000
375	B	569	HOH	0	-0.016	-0.015	9.739	-0.035	-0.035	0.000	0.000	0.000	0.000
376	B	570	HOH	0	-0.002	-0.001	21.543	-0.018	-0.018	0.000	0.000	0.000	0.000
377	B	571	HOH	0	-0.006	-0.012	22.756	0.010	0.010	0.000	0.000	0.000	0.000
379	B	573	HOH	0	-0.005	0.002	21.646	0.008	0.008	0.000	0.000	0.000	0.000
381	B	575	HOH	0	0.000	-0.023	17.425	0.024	0.024	0.000	0.000	0.000	0.000
382	B	576	HOH	0	0.009	-0.005	16.831	0.023	0.023	0.000	0.000	0.000	0.000
383	B	577	HOH	0	-0.017	-0.010	18.042	-0.009	-0.009	0.000	0.000	0.000	0.000
384	B	578	HOH	0	-0.048	-0.040	8.286	-0.067	-0.067	0.000	0.000	0.000	0.000
385	B	579	HOH	0	0.004	-0.006	37.670	-0.006	-0.006	0.000	0.000	0.000	0.000
387	B	581	HOH	0	-0.025	-0.034	26.483	-0.013	-0.013	0.000	0.000	0.000	0.000
388	B	582	HOH	0	-0.007	-0.009	24.389	-0.008	-0.008	0.000	0.000	0.000	0.000
389	B	583	HOH	0	-0.027	-0.019	20.252	0.013	0.013	0.000	0.000	0.000	0.000
390	B	584	HOH	0	-0.024	-0.033	10.282	0.223	0.223	0.000	0.000	0.000	0.000
391	B	585	HOH	0	0.009	-0.012	25.165	-0.014	-0.014	0.000	0.000	0.000	0.000
392	B	586	HOH	0	-0.016	-0.010	17.314	0.011	0.011	0.000	0.000	0.000	0.000
393	B	587	HOH	0	0.008	-0.002	28.100	0.009	0.009	0.000	0.000	0.000	0.000
394	B	588	HOH	0	-0.032	-0.022	34.638	0.002	0.002	0.000	0.000	0.000	0.000
395	B	589	HOH	0	0.012	0.004	23.713	-0.009	-0.009	0.000	0.000	0.000	0.000
396	B	590	HOH	0	0.045	0.030	35.383	0.004	0.004	0.000	0.000	0.000	0.000
397	B	591	HOH	0	0.029	0.017	27.352	-0.001	-0.001	0.000	0.000	0.000	0.000
398	B	592	HOH	0	-0.053	-0.037	27.891	-0.009	-0.009	0.000	0.000	0.000	0.000
399	B	593	HOH	0	-0.047	-0.039	33.248	0.005	0.005	0.000	0.000	0.000	0.000
400	B	594	HOH	0	-0.033	-0.029	43.302	0.002	0.002	0.000	0.000	0.000	0.000
401	B	595	HOH	0	-0.021	-0.026	24.049	-0.011	-0.011	0.000	0.000	0.000	0.000
402	B	596	HOH	0	-0.012	-0.016	22.040	-0.022	-0.022	0.000	0.000	0.000	0.000
403	B	597	HOH	0	-0.062	-0.041	20.642	-0.026	-0.026	0.000	0.000	0.000	0.000
404	B	598	HOH	0	-0.003	0.002	15.730	0.016	0.016	0.000	0.000	0.000	0.000
405	B	599	HOH	0	-0.037	-0.033	34.814	-0.005	-0.005	0.000	0.000	0.000	0.000
406	B	600	HOH	0	-0.019	-0.021	44.033	0.001	0.001	0.000	0.000	0.000	0.000
407	B	601	HOH	0	-0.020	-0.030	14.012	-0.044	-0.044	0.000	0.000	0.000	0.000
408	B	602	HOH	0	-0.021	-0.029	18.098	0.014	0.014	0.000	0.000	0.000	0.000
409	B	603	HOH	0	-0.018	-0.013	43.347	0.001	0.001	0.000	0.000	0.000	0.000
410	B	604	HOH	0	-0.002	-0.002	15.230	-0.025	-0.025	0.000	0.000	0.000	0.000
411	B	605	HOH	0	-0.008	-0.003	26.647	0.003	0.003	0.000	0.000	0.000	0.000
412	B	606	HOH	0	-0.029	-0.018	27.149	0.003	0.003	0.000	0.000	0.000	0.000
413	B	607	HOH	0	-0.013	-0.007	21.214	-0.008	-0.008	0.000	0.000	0.000	0.000
414	B	608	HOH	0	0.029	0.002	9.475	-0.036	-0.036	0.000	0.000	0.000	0.000
415	B	609	HOH	0	-0.041	-0.031	19.984	-0.009	-0.009	0.000	0.000	0.000	0.000
416	B	610	HOH	0	-0.007	-0.005	12.321	-0.060	-0.060	0.000	0.000	0.000	0.000
417	B	611	HOH	0	-0.039	-0.023	19.296	-0.004	-0.004	0.000	0.000	0.000	0.000
418	B	612	HOH	0	-0.003	-0.009	31.869	-0.006	-0.006	0.000	0.000	0.000	0.000
419	B	613	HOH	0	-0.003	0.005	13.282	0.053	0.053	0.000	0.000	0.000	0.000
420	B	614	HOH	0	0.002	0.002	42.091	-0.002	-0.002	0.000	0.000	0.000	0.000
421	B	615	HOH	0	-0.044	-0.040	22.388	-0.021	-0.021	0.000	0.000	0.000	0.000
422	B	616	HOH	0	-0.006	-0.011	42.812	-0.003	-0.003	0.000	0.000	0.000	0.000
423	B	617	HOH	0	0.018	-0.004	19.577	0.007	0.007	0.000	0.000	0.000	0.000
424	B	618	HOH	0	-0.020	-0.038	24.431	0.022	0.022	0.000	0.000	0.000	0.000
425	B	619	HOH	0	-0.022	-0.019	44.820	-0.001	-0.001	0.000	0.000	0.000	0.000
426	B	620	HOH	0	0.003	-0.003	11.870	0.021	0.021	0.000	0.000	0.000	0.000
427	B	621	HOH	0	-0.037	-0.036	26.866	-0.007	-0.007	0.000	0.000	0.000	0.000
428	B	622	HOH	0	0.002	0.002	12.822	-0.101	-0.101	0.000	0.000	0.000	0.000
429	B	623	HOH	0	-0.032	-0.033	20.571	-0.004	-0.004	0.000	0.000	0.000	0.000
430	B	624	HOH	0	-0.021	-0.017	21.082	0.001	0.001	0.000	0.000	0.000	0.000
431	B	625	HOH	0	-0.025	-0.021	36.379	-0.005	-0.005	0.000	0.000	0.000	0.000
432	B	626	HOH	0	-0.024	-0.027	16.885	0.016	0.016	0.000	0.000	0.000	0.000
433	B	627	HOH	0	-0.050	-0.048	26.883	-0.003	-0.003	0.000	0.000	0.000	0.000
434	B	628	HOH	0	-0.042	-0.024	30.136	-0.004	-0.004	0.000	0.000	0.000	0.000
435	B	629	HOH	0	-0.018	-0.021	33.400	-0.003	-0.003	0.000	0.000	0.000	0.000
436	B	630	HOH	0	0.013	0.010	19.388	0.009	0.009	0.000	0.000	0.000	0.000
437	B	631	HOH	0	-0.057	-0.039	18.842	0.049	0.049	0.000	0.000	0.000	0.000
438	B	632	HOH	0	0.000	-0.001	23.224	-0.014	-0.014	0.000	0.000	0.000	0.000
439	B	633	HOH	0	-0.029	-0.020	37.953	-0.004	-0.004	0.000	0.000	0.000	0.000
440	B	634	HOH	0	0.014	0.002	20.740	0.009	0.009	0.000	0.000	0.000	0.000
441	B	635	HOH	0	-0.011	-0.008	11.565	-0.028	-0.028	0.000	0.000	0.000	0.000
442	B	636	HOH	0	-0.037	-0.034	16.245	-0.019	-0.019	0.000	0.000	0.000	0.000
443	B	637	HOH	0	-0.017	-0.023	40.009	-0.001	-0.001	0.000	0.000	0.000	0.000
444	B	638	HOH	0	0.000	-0.023	43.160	0.003	0.003	0.000	0.000	0.000	0.000
445	B	639	HOH	0	-0.011	-0.015	14.704	-0.021	-0.021	0.000	0.000	0.000	0.000
446	B	640	HOH	0	-0.012	-0.012	16.389	0.003	0.003	0.000	0.000	0.000	0.000
447	B	641	HOH	0	-0.045	-0.042	35.866	-0.001	-0.001	0.000	0.000	0.000	0.000
448	B	642	HOH	0	-0.043	-0.036	20.445	-0.009	-0.009	0.000	0.000	0.000	0.000
449	B	643	HOH	0	-0.014	-0.018	9.733	0.037	0.037	0.000	0.000	0.000	0.000
451	B	645	HOH	0	-0.038	-0.030	12.259	-0.020	-0.020	0.000	0.000	0.000	0.000
453	B	647	HOH	0	-0.044	-0.039	27.609	0.004	0.004	0.000	0.000	0.000	0.000
454	B	648	HOH	0	-0.025	-0.032	6.856	-0.024	-0.024	0.000	0.000	0.000	0.000
455	B	649	HOH	0	-0.030	-0.027	13.944	-0.043	-0.043	0.000	0.000	0.000	0.000
456	B	650	HOH	0	0.013	0.000	24.097	0.021	0.021	0.000	0.000	0.000	0.000
457	B	651	HOH	0	-0.043	-0.037	22.471	-0.001	-0.001	0.000	0.000	0.000	0.000
458	B	652	HOH	0	0.013	0.000	15.159	0.000	0.000	0.000	0.000	0.000	0.000
459	B	653	HOH	0	-0.018	-0.019	38.399	-0.006	-0.006	0.000	0.000	0.000	0.000
460	B	654	HOH	0	-0.005	-0.004	30.874	-0.002	-0.002	0.000	0.000	0.000	0.000
461	B	655	HOH	0	-0.016	-0.012	23.864	-0.008	-0.008	0.000	0.000	0.000	0.000
462	B	656	HOH	0	0.012	-0.008	18.637	-0.037	-0.037	0.000	0.000	0.000	0.000
463	B	657	HOH	0	-0.012	-0.010	43.134	-0.004	-0.004	0.000	0.000	0.000	0.000
464	B	658	HOH	0	-0.018	-0.013	24.472	0.003	0.003	0.000	0.000	0.000	0.000
465	B	659	HOH	0	0.006	-0.002	26.717	-0.011	-0.011	0.000	0.000	0.000	0.000
466	B	660	HOH	0	-0.009	-0.012	22.069	0.008	0.008	0.000	0.000	0.000	0.000
467	B	661	HOH	0	0.013	0.008	39.506	-0.004	-0.004	0.000	0.000	0.000	0.000
468	B	662	HOH	0	0.033	0.011	24.253	-0.017	-0.017	0.000	0.000	0.000	0.000
469	B	663	HOH	0	-0.034	-0.031	5.939	-0.306	-0.306	0.000	0.000	0.000	0.000
470	B	664	HOH	0	-0.005	-0.011	35.650	0.005	0.005	0.000	0.000	0.000	0.000
471	B	665	HOH	0	-0.015	-0.012	23.464	0.003	0.003	0.000	0.000	0.000	0.000
473	B	667	HOH	0	-0.010	-0.014	11.264	0.021	0.021	0.000	0.000	0.000	0.000
474	B	668	HOH	0	0.009	0.004	24.806	0.020	0.020	0.000	0.000	0.000	0.000
475	B	669	HOH	0	0.019	0.003	5.727	-0.011	-0.011	0.000	0.000	0.000	0.000
476	B	670	HOH	0	0.014	-0.007	8.100	-0.019	-0.019	0.000	0.000	0.000	0.000
477	B	671	HOH	0	-0.013	-0.011	39.500	-0.004	-0.004	0.000	0.000	0.000	0.000
478	B	672	HOH	0	-0.001	0.000	14.089	0.004	0.004	0.000	0.000	0.000	0.000
479	B	673	HOH	0	0.043	0.027	46.453	0.003	0.003	0.000	0.000	0.000	0.000
480	B	674	HOH	0	-0.015	-0.025	18.675	0.011	0.011	0.000	0.000	0.000	0.000
481	B	675	HOH	0	0.031	0.019	29.819	0.014	0.014	0.000	0.000	0.000	0.000
482	B	676	HOH	0	-0.029	-0.024	31.453	-0.008	-0.008	0.000	0.000	0.000	0.000
483	B	677	HOH	0	0.012	-0.004	40.026	-0.001	-0.001	0.000	0.000	0.000	0.000
484	B	678	HOH	0	-0.026	-0.018	28.395	0.016	0.016	0.000	0.000	0.000	0.000
485	B	679	HOH	0	-0.010	-0.014	16.442	-0.015	-0.015	0.000	0.000	0.000	0.000
486	B	680	HOH	0	-0.011	-0.005	19.276	-0.020	-0.020	0.000	0.000	0.000	0.000
487	B	681	HOH	0	-0.003	-0.004	41.597	0.001	0.001	0.000	0.000	0.000	0.000
488	B	682	HOH	0	-0.023	-0.021	17.165	-0.025	-0.025	0.000	0.000	0.000	0.000
489	B	683	HOH	0	-0.027	-0.019	13.617	-0.038	-0.038	0.000	0.000	0.000	0.000
490	B	684	HOH	0	-0.029	-0.045	20.320	-0.023	-0.023	0.000	0.000	0.000	0.000
491	B	685	HOH	0	-0.010	-0.023	9.482	-0.118	-0.118	0.000	0.000	0.000	0.000
492	B	686	HOH	0	-0.055	-0.044	10.404	-0.064	-0.064	0.000	0.000	0.000	0.000
493	B	687	HOH	0	0.027	0.006	21.844	0.014	0.014	0.000	0.000	0.000	0.000
494	B	688	HOH	0	0.002	-0.010	30.952	-0.002	-0.002	0.000	0.000	0.000	0.000
495	B	689	HOH	0	-0.005	-0.013	24.266	-0.001	-0.001	0.000	0.000	0.000	0.000
496	B	690	HOH	0	0.030	0.008	40.607	-0.001	-0.001	0.000	0.000	0.000	0.000
497	B	691	HOH	0	0.001	-0.005	21.600	0.014	0.014	0.000	0.000	0.000	0.000
498	B	692	HOH	0	0.018	0.005	23.852	0.009	0.009	0.000	0.000	0.000	0.000
499	B	693	HOH	0	-0.012	-0.002	13.172	-0.032	-0.032	0.000	0.000	0.000	0.000
500	B	694	HOH	0	-0.010	-0.018	27.079	0.009	0.009	0.000	0.000	0.000	0.000
501	B	695	HOH	0	-0.009	-0.018	40.617	0.003	0.003	0.000	0.000	0.000	0.000
502	B	696	HOH	0	0.014	-0.001	22.331	0.021	0.021	0.000	0.000	0.000	0.000
503	B	697	HOH	0	0.022	0.003	9.597	-0.070	-0.070	0.000	0.000	0.000	0.000
504	B	698	HOH	0	-0.025	-0.024	19.988	-0.008	-0.008	0.000	0.000	0.000	0.000
505	B	699	HOH	0	-0.029	-0.027	26.869	-0.008	-0.008	0.000	0.000	0.000	0.000
506	B	700	HOH	0	0.013	0.006	7.234	0.481	0.481	0.000	0.000	0.000	0.000
507	B	701	HOH	0	-0.034	-0.032	29.523	0.001	0.001	0.000	0.000	0.000	0.000
508	B	702	HOH	0	-0.041	-0.032	35.450	-0.003	-0.003	0.000	0.000	0.000	0.000
509	B	703	HOH	0	0.012	-0.002	21.355	0.012	0.012	0.000	0.000	0.000	0.000
510	B	704	HOH	0	-0.022	-0.016	20.284	0.008	0.008	0.000	0.000	0.000	0.000
511	B	705	HOH	0	0.022	0.017	40.795	-0.003	-0.003	0.000	0.000	0.000	0.000
512	B	706	HOH	0	-0.017	-0.009	24.780	0.001	0.001	0.000	0.000	0.000	0.000
513	B	707	HOH	0	-0.038	-0.036	11.253	-0.034	-0.034	0.000	0.000	0.000	0.000
514	B	708	HOH	0	-0.022	-0.023	21.814	0.001	0.001	0.000	0.000	0.000	0.000
515	B	709	HOH	0	0.010	0.003	15.851	-0.036	-0.036	0.000	0.000	0.000	0.000
516	B	710	HOH	0	-0.020	-0.009	18.356	-0.016	-0.016	0.000	0.000	0.000	0.000
517	B	711	HOH	0	-0.024	-0.032	11.171	-0.014	-0.014	0.000	0.000	0.000	0.000
518	B	712	HOH	0	-0.027	-0.022	29.484	0.001	0.001	0.000	0.000	0.000	0.000
519	B	713	HOH	0	-0.017	-0.016	16.601	-0.003	-0.003	0.000	0.000	0.000	0.000
520	B	714	HOH	0	0.013	0.006	18.908	-0.007	-0.007	0.000	0.000	0.000	0.000
521	B	715	HOH	0	-0.014	-0.021	5.364	0.336	0.336	0.000	0.000	0.000	0.000
522	B	716	HOH	0	-0.045	-0.036	22.330	-0.016	-0.016	0.000	0.000	0.000	0.000
523	B	717	HOH	0	-0.011	-0.005	21.087	-0.017	-0.017	0.000	0.000	0.000	0.000
524	B	718	HOH	0	0.031	0.019	10.365	-0.055	-0.055	0.000	0.000	0.000	0.000
525	B	719	HOH	0	-0.020	-0.023	10.584	0.021	0.021	0.000	0.000	0.000	0.000
526	B	720	HOH	0	-0.014	-0.008	16.541	-0.019	-0.019	0.000	0.000	0.000	0.000
527	B	721	HOH	0	0.031	0.019	20.790	0.009	0.009	0.000	0.000	0.000	0.000
528	B	722	HOH	0	-0.023	-0.025	24.206	-0.007	-0.007	0.000	0.000	0.000	0.000
529	B	723	HOH	0	-0.031	-0.024	38.029	-0.004	-0.004	0.000	0.000	0.000	0.000
530	B	724	HOH	0	-0.062	-0.043	40.708	-0.004	-0.004	0.000	0.000	0.000	0.000
531	B	725	HOH	0	-0.036	-0.029	19.553	-0.028	-0.028	0.000	0.000	0.000	0.000
532	B	726	HOH	0	-0.017	-0.029	29.294	0.008	0.008	0.000	0.000	0.000	0.000
533	B	727	HOH	0	-0.025	-0.013	17.638	-0.016	-0.016	0.000	0.000	0.000	0.000
534	B	728	HOH	0	0.028	0.010	25.411	0.013	0.013	0.000	0.000	0.000	0.000
535	B	729	HOH	0	0.045	0.029	26.410	0.005	0.005	0.000	0.000	0.000	0.000
536	B	730	HOH	0	-0.040	-0.039	7.861	-0.118	-0.118	0.000	0.000	0.000	0.000
537	B	731	HOH	0	-0.013	-0.009	16.795	-0.013	-0.013	0.000	0.000	0.000	0.000
538	B	732	HOH	0	0.001	-0.010	22.890	-0.026	-0.026	0.000	0.000	0.000	0.000
539	B	733	HOH	0	-0.012	-0.009	17.774	-0.002	-0.002	0.000	0.000	0.000	0.000
540	B	734	HOH	0	0.013	0.007	40.336	0.003	0.003	0.000	0.000	0.000	0.000
541	B	735	HOH	0	-0.007	0.001	22.312	0.004	0.004	0.000	0.000	0.000	0.000
542	B	736	HOH	0	-0.021	-0.024	18.192	-0.019	-0.019	0.000	0.000	0.000	0.000
543	B	737	HOH	0	-0.006	-0.014	17.526	0.006	0.006	0.000	0.000	0.000	0.000
544	B	738	HOH	0	-0.030	-0.029	39.884	-0.005	-0.005	0.000	0.000	0.000	0.000
545	B	739	HOH	0	-0.001	-0.007	28.968	-0.003	-0.003	0.000	0.000	0.000	0.000
546	B	740	HOH	0	0.003	-0.003	29.680	0.004	0.004	0.000	0.000	0.000	0.000
547	B	741	HOH	0	-0.002	0.003	16.313	-0.016	-0.016	0.000	0.000	0.000	0.000
548	B	742	HOH	0	-0.047	-0.032	31.376	0.011	0.011	0.000	0.000	0.000	0.000
549	B	743	HOH	0	-0.009	-0.009	7.611	-0.001	-0.001	0.000	0.000	0.000	0.000
550	B	744	HOH	0	-0.034	-0.030	17.385	0.024	0.024	0.000	0.000	0.000	0.000
551	B	745	HOH	0	-0.029	-0.024	26.254	-0.002	-0.002	0.000	0.000	0.000	0.000
552	B	746	HOH	0	-0.031	-0.025	17.192	0.012	0.012	0.000	0.000	0.000	0.000
553	B	747	HOH	0	-0.011	-0.015	38.532	-0.005	-0.005	0.000	0.000	0.000	0.000
554	B	748	HOH	0	0.005	0.004	14.614	0.045	0.045	0.000	0.000	0.000	0.000
555	B	749	HOH	0	-0.013	-0.019	39.551	0.000	0.000	0.000	0.000	0.000	0.000
556	B	750	HOH	0	-0.015	-0.019	46.186	-0.003	-0.003	0.000	0.000	0.000	0.000
557	B	751	HOH	0	-0.006	-0.011	19.020	-0.008	-0.008	0.000	0.000	0.000	0.000
558	B	752	HOH	0	0.026	0.014	42.141	0.003	0.003	0.000	0.000	0.000	0.000
559	B	753	HOH	0	-0.042	-0.042	24.292	0.017	0.017	0.000	0.000	0.000	0.000
560	B	754	HOH	0	-0.007	-0.007	23.370	-0.006	-0.006	0.000	0.000	0.000	0.000
561	B	755	HOH	0	-0.032	-0.023	25.085	-0.008	-0.008	0.000	0.000	0.000	0.000
562	B	756	HOH	0	-0.011	-0.021	20.174	-0.013	-0.013	0.000	0.000	0.000	0.000
563	B	757	HOH	0	0.004	0.001	42.366	0.001	0.001	0.000	0.000	0.000	0.000
564	B	758	HOH	0	0.003	-0.002	27.353	0.008	0.008	0.000	0.000	0.000	0.000
565	B	759	HOH	0	-0.019	-0.010	27.601	-0.010	-0.010	0.000	0.000	0.000	0.000
566	B	760	HOH	0	-0.021	-0.015	13.683	0.016	0.016	0.000	0.000	0.000	0.000
567	B	761	HOH	0	0.026	0.020	18.338	0.001	0.001	0.000	0.000	0.000	0.000
568	B	762	HOH	0	-0.010	-0.013	21.267	-0.029	-0.029	0.000	0.000	0.000	0.000
569	B	763	HOH	0	-0.044	-0.032	44.378	-0.001	-0.001	0.000	0.000	0.000	0.000
570	B	764	HOH	0	-0.007	-0.020	31.217	0.007	0.007	0.000	0.000	0.000	0.000
571	B	765	HOH	0	0.029	0.027	28.751	0.004	0.004	0.000	0.000	0.000	0.000
572	B	766	HOH	0	-0.018	-0.014	43.928	-0.001	-0.001	0.000	0.000	0.000	0.000
573	B	767	HOH	0	-0.016	-0.014	44.722	-0.002	-0.002	0.000	0.000	0.000	0.000
574	B	768	HOH	0	-0.014	-0.009	44.927	0.001	0.001	0.000	0.000	0.000	0.000
575	B	769	HOH	0	0.010	0.010	22.734	-0.004	-0.004	0.000	0.000	0.000	0.000
576	B	770	HOH	0	-0.019	-0.020	11.678	-0.049	-0.049	0.000	0.000	0.000	0.000
577	B	771	HOH	0	0.014	0.003	14.299	0.018	0.018	0.000	0.000	0.000	0.000
578	B	772	HOH	0	-0.020	-0.024	16.472	0.014	0.014	0.000	0.000	0.000	0.000
579	B	773	HOH	0	-0.023	-0.014	36.627	-0.007	-0.007	0.000	0.000	0.000	0.000
580	B	774	HOH	0	-0.051	-0.040	39.771	0.004	0.004	0.000	0.000	0.000	0.000
581	B	775	HOH	0	-0.007	-0.009	25.255	0.005	0.005	0.000	0.000	0.000	0.000
582	B	776	HOH	0	0.011	0.000	16.500	0.017	0.017	0.000	0.000	0.000	0.000
583	B	777	HOH	0	-0.029	-0.026	28.785	-0.002	-0.002	0.000	0.000	0.000	0.000
584	B	778	HOH	0	-0.002	-0.005	43.241	0.004	0.004	0.000	0.000	0.000	0.000
585	B	779	HOH	0	0.031	0.022	10.008	-0.090	-0.090	0.000	0.000	0.000	0.000
586	B	780	HOH	0	0.010	0.007	10.845	-0.042	-0.042	0.000	0.000	0.000	0.000
587	B	781	HOH	0	-0.011	-0.014	42.997	0.001	0.001	0.000	0.000	0.000	0.000
588	B	782	HOH	0	0.043	0.024	23.193	0.019	0.019	0.000	0.000	0.000	0.000
589	B	783	HOH	0	0.000	0.000	21.963	-0.006	-0.006	0.000	0.000	0.000	0.000
590	B	784	HOH	0	-0.015	-0.010	42.533	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #306(B:401:B1S)