FMO DATABASE

FMODB ID: 22N5R

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	OptHSolv
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	-5684303.136717
FMO2-HF: Nuclear repulsion	5539746.431072
FMO2-HF: Total energy	-144556.705645
FMO2-MP2: Total energy	-144959.241133

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.
-119.862168	-92.209500	66.444440	-29.883303	-64.213805	0.069093

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.
-147.147	-117.226	93.878	-45.585	-78.214	-0.124

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 : -0.193 / q_NPA : -0.172

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	-0.068	-0.005	3.978	-0.065	0.353	0.002	-0.092	-0.328	0.000
41	B	41	HIS	0	0.024	-0.013	1.978	-15.617	-12.808	7.136	-3.432	-6.513	0.006
42	B	42	VAL	0	0.001	0.001	4.695	-0.028	0.111	-0.001	-0.005	-0.133	0.000
44	B	44	CYS	0	-0.079	-0.023	4.100	-0.134	-0.012	0.000	-0.010	-0.112	0.000
49	B	49	MET	0	-0.074	-0.032	2.105	-1.968	-1.839	3.655	-0.719	-3.065	0.000
50	B	50	LEU	0	0.006	0.022	3.852	-0.674	-0.366	0.004	-0.066	-0.247	0.000
52	B	52	PRO	0	-0.016	0.031	4.431	0.098	0.189	-0.001	-0.004	-0.086	0.000
54	B	54	TYR	0	0.054	-0.011	3.906	-0.202	0.036	0.001	-0.038	-0.201	0.000
140	B	140	PHE	0	0.051	0.002	3.056	-1.806	-0.478	0.239	-0.496	-1.071	0.004
141	B	141	LEU	0	0.035	0.035	2.843	-3.990	-1.919	0.477	-0.825	-1.724	-0.004
142	B	142	ASN	0	0.092	0.038	2.162	-7.318	-1.553	2.724	-2.866	-5.623	-0.015
143	B	143	GLY	0	0.047	0.039	3.134	1.295	1.393	0.050	0.645	-0.793	-0.001
144	B	144	SER	0	-0.005	-0.002	2.535	-0.405	2.187	0.546	-1.175	-1.962	-0.009
146	B	146	GLY	0	0.017	-0.007	3.249	0.139	-0.196	-0.018	1.250	-0.896	-0.002
163	B	163	HIS	0	-0.002	-0.003	1.784	-14.600	-18.509	12.500	-4.084	-4.506	0.034
164	B	164	HIS	0	0.008	0.002	3.489	-1.659	-0.568	0.016	-0.353	-0.755	-0.001
165	B	165	MET	0	0.017	0.008	2.094	-20.575	-13.888	7.007	-5.260	-8.435	-0.034
166	B	166	GLU	-1	-0.771	-0.842	1.998	-16.108	-14.339	15.590	-5.605	-11.755	0.006
167	B	167	LEU	0	0.027	0.027	2.214	-10.472	-9.414	3.850	-1.761	-3.148	-0.024
168	B	168	PRO	0	0.047	0.020	4.575	-0.902	-0.665	-0.001	-0.023	-0.213	0.000
172	B	172	HIS	1	0.776	0.890	2.561	-9.830	-7.865	1.189	-0.980	-2.174	0.012
181	B	181	PHE	0	-0.001	-0.014	4.618	0.051	0.154	-0.001	-0.004	-0.098	0.000
187	B	187	ASP	-1	-0.709	-0.811	2.294	-1.635	-1.153	1.362	-0.625	-1.218	0.001
188	B	188	ARG	1	0.944	0.974	2.365	0.082	0.426	1.193	0.269	-1.806	-0.007
189	B	189	GLN	0	-0.001	0.011	1.969	-11.777	-10.058	8.925	-3.566	-7.077	-0.039
190	B	190	THR	0	-0.010	-0.016	4.204	0.216	0.546	0.002	-0.060	-0.272	0.000
328	B	522	HOH	0	-0.018	-0.026	2.576	-3.966	-2.449	0.886	-1.112	-1.292	-0.017
360	B	554	HOH	0	-0.009	-0.019	2.833	0.747	1.624	0.258	-0.506	-0.630	-0.001
374	B	568	HOH	0	-0.036	-0.033	2.123	-2.570	-0.426	2.581	-2.385	-2.339	-0.025
378	B	572	HOH	0	-0.028	-0.030	4.409	0.066	0.102	-0.001	-0.002	-0.032	0.000
380	B	574	HOH	0	-0.049	-0.036	3.801	0.424	0.530	0.000	-0.030	-0.075	0.000
386	B	580	HOH	0	-0.030	-0.022	2.173	0.131	1.706	0.458	-0.997	-1.037	-0.004
450	B	644	HOH	0	0.000	-0.006	2.595	-0.719	-0.002	0.560	-0.431	-0.846	-0.004
452	B	646	HOH	0	-0.011	-0.010	2.448	-5.576	-2.266	1.539	-2.261	-2.588	-0.015
472	B	666	HOH	0	0.024	0.008	1.688	-15.879	-23.889	21.151	-7.976	-5.164	0.015
1	B	1	SER	0	-0.041	-0.036	33.113	-0.003	-0.003	0.000	0.000	0.000	0.000
2	B	2	GLY	0	0.036	0.021	29.137	-0.004	-0.004	0.000	0.000	0.000	0.000
3	B	3	PHE	0	-0.012	0.011	26.327	-0.001	-0.001	0.000	0.000	0.000	0.000
4	B	4	ARG	1	0.964	0.998	23.580	-0.392	-0.392	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.843	0.919	18.206	-0.769	-0.769	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.016	0.005	21.542	-0.024	-0.024	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.053	0.029	18.050	0.027	0.027	0.000	0.000	0.000	0.000
8	B	8	PHE	0	-0.019	-0.010	19.695	-0.100	-0.100	0.000	0.000	0.000	0.000
9	B	9	PRO	0	0.018	0.003	20.462	0.038	0.038	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.032	0.003	17.780	0.016	0.016	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.030	0.030	19.201	0.028	0.028	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.888	0.929	20.985	-0.452	-0.452	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.048	0.034	15.198	-0.011	-0.011	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.758	-0.839	16.384	0.654	0.654	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.012	0.018	17.271	-0.005	-0.005	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.036	-0.005	16.904	-0.065	-0.065	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.023	0.022	10.671	0.047	0.047	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.019	0.005	12.939	-0.123	-0.123	0.000	0.000	0.000	0.000
19	B	19	GLN	0	-0.022	-0.010	10.505	0.211	0.211	0.000	0.000	0.000	0.000
20	B	20	VAL	0	0.012	-0.004	9.869	-0.164	-0.164	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.003	-0.018	9.376	0.254	0.254	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.062	-0.009	10.434	-0.133	-0.133	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.020	0.034	10.999	-0.007	-0.007	0.000	0.000	0.000	0.000
24	B	24	THR	0	0.011	0.000	11.461	0.040	0.040	0.000	0.000	0.000	0.000
25	B	25	THR	0	0.016	0.045	5.489	-0.083	-0.083	0.000	0.000	0.000	0.000
26	B	26	THR	0	0.055	0.048	6.894	-0.040	-0.040	0.000	0.000	0.000	0.000
28	B	28	ASN	0	-0.037	-0.025	5.691	-0.942	-0.942	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.033	0.007	8.056	0.193	0.193	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.012	-0.005	11.059	-0.041	-0.041	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.024	-0.016	13.937	-0.061	-0.061	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.017	0.009	17.310	-0.013	-0.013	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.720	-0.809	20.275	0.357	0.357	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.788	-0.858	22.529	0.318	0.318	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.013	-0.004	18.110	-0.023	-0.023	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.002	-0.004	13.744	0.045	0.045	0.000	0.000	0.000	0.000
37	B	37	TYR	0	-0.028	-0.017	14.023	-0.058	-0.058	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.027	0.004	8.972	0.081	0.081	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.028	0.017	5.573	-0.302	-0.302	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.831	0.891	6.690	0.553	0.553	0.000	0.000	0.000	0.000
43	B	43	ILE	0	-0.006	-0.007	7.519	-0.166	-0.166	0.000	0.000	0.000	0.000
45	B	45	THR	0	0.065	0.020	6.984	0.106	0.106	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.058	-0.006	5.855	-0.166	-0.166	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.920	-0.954	6.103	-1.215	-1.215	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.783	-0.833	7.107	-0.591	-0.591	0.000	0.000	0.000	0.000
51	B	51	ASN	0	-0.052	-0.026	6.459	0.058	0.058	0.000	0.000	0.000	0.000
53	B	53	ASN	0	0.047	0.032	7.599	0.057	0.057	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.839	-0.895	10.309	-0.095	-0.095	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.860	-0.932	13.991	-0.178	-0.178	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.090	-0.046	8.593	0.033	0.033	0.000	0.000	0.000	0.000
58	B	58	LEU	0	0.015	0.014	12.526	0.065	0.065	0.000	0.000	0.000	0.000
59	B	59	ILE	0	-0.022	0.007	13.806	0.046	0.046	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.903	0.959	15.423	0.190	0.190	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.823	0.935	12.051	0.051	0.051	0.000	0.000	0.000	0.000
62	B	62	SER	0	-0.007	-0.013	16.585	0.003	0.003	0.000	0.000	0.000	0.000
63	B	63	ASN	0	-0.033	-0.015	18.487	0.034	0.034	0.000	0.000	0.000	0.000
64	B	64	HIS	0	0.051	0.041	19.575	0.041	0.041	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.011	0.011	16.522	-0.024	-0.024	0.000	0.000	0.000	0.000
66	B	66	PHE	0	0.027	0.020	12.423	0.015	0.015	0.000	0.000	0.000	0.000
67	B	67	LEU	0	0.000	0.019	14.706	-0.027	-0.027	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.025	0.016	14.135	0.100	0.100	0.000	0.000	0.000	0.000
69	B	69	GLN	0	-0.043	-0.038	14.876	-0.043	-0.043	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.064	0.043	15.299	0.086	0.086	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.037	0.029	16.386	-0.058	-0.058	0.000	0.000	0.000	0.000
72	B	72	ASN	0	0.006	-0.013	16.872	0.032	0.032	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.028	0.010	19.404	-0.036	-0.036	0.000	0.000	0.000	0.000
74	B	74	GLN	0	0.014	0.016	19.482	0.046	0.046	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.011	0.009	18.537	-0.028	-0.028	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.915	0.952	19.907	-0.166	-0.166	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.012	0.016	17.423	0.008	0.008	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.006	-0.008	20.799	-0.037	-0.037	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.012	0.007	21.631	-0.028	-0.028	0.000	0.000	0.000	0.000
80	B	80	HIS	1	0.852	0.926	16.569	-0.103	-0.103	0.000	0.000	0.000	0.000
81	B	81	SER	0	0.008	0.005	17.139	-0.039	-0.039	0.000	0.000	0.000	0.000
82	B	82	MET	0	0.015	0.043	11.730	0.032	0.032	0.000	0.000	0.000	0.000
83	B	83	GLN	0	0.004	0.015	13.627	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.013	0.002	12.425	-0.002	-0.002	0.000	0.000	0.000	0.000
85	B	85	CYS	0	0.003	0.002	7.085	-0.125	-0.125	0.000	0.000	0.000	0.000
86	B	86	VAL	0	-0.006	0.012	8.011	0.051	0.051	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.028	-0.015	10.570	-0.140	-0.140	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.851	0.912	12.515	-0.234	-0.234	0.000	0.000	0.000	0.000
89	B	89	LEU	0	0.003	0.001	13.591	-0.087	-0.087	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.930	0.991	17.436	-0.210	-0.210	0.000	0.000	0.000	0.000
91	B	91	VAL	0	0.015	0.005	19.016	-0.019	-0.019	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.795	-0.841	21.881	0.233	0.233	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.008	-0.014	23.671	-0.023	-0.023	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.009	0.005	23.504	0.029	0.029	0.000	0.000	0.000	0.000
95	B	95	ASN	0	0.010	0.007	19.905	-0.055	-0.055	0.000	0.000	0.000	0.000
96	B	96	PRO	0	0.024	0.013	23.320	0.001	0.001	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.819	0.908	22.271	-0.370	-0.370	0.000	0.000	0.000	0.000
98	B	98	THR	0	0.019	0.022	22.396	0.055	0.055	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.011	0.009	21.586	-0.036	-0.036	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.955	0.983	24.529	-0.344	-0.344	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.033	-0.015	21.421	0.048	0.048	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.937	0.978	22.687	-0.496	-0.496	0.000	0.000	0.000	0.000
103	B	103	PHE	0	-0.006	0.010	18.279	0.081	0.081	0.000	0.000	0.000	0.000
104	B	104	VAL	0	-0.024	0.000	19.469	-0.068	-0.068	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.875	0.941	14.380	-0.527	-0.527	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.044	-0.012	15.890	-0.081	-0.081	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.109	0.037	19.228	0.024	0.024	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.040	0.014	18.093	0.083	0.083	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.012	0.002	18.390	-0.092	-0.092	0.000	0.000	0.000	0.000
110	B	110	GLN	0	-0.040	-0.014	19.386	-0.080	-0.080	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.022	-0.035	17.390	0.119	0.119	0.000	0.000	0.000	0.000
112	B	112	PHE	0	0.000	0.008	11.674	-0.068	-0.068	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.019	0.014	15.658	0.013	0.013	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.021	0.016	9.225	0.015	0.015	0.000	0.000	0.000	0.000
115	B	115	LEU	0	-0.017	0.001	12.573	-0.186	-0.186	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.052	0.037	8.666	0.198	0.198	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.038	0.001	8.381	-0.461	-0.461	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.022	-0.002	5.348	0.399	0.399	0.000	0.000	0.000	0.000
119	B	119	ASN	0	0.025	0.021	7.984	-0.058	-0.058	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.081	0.053	9.498	-0.119	-0.119	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.035	-0.011	11.411	-0.058	-0.058	0.000	0.000	0.000	0.000
122	B	122	PRO	0	0.001	-0.015	11.976	0.087	0.087	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.040	0.015	11.260	-0.112	-0.112	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.053	0.016	12.838	-0.141	-0.141	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.009	0.000	13.283	0.182	0.182	0.000	0.000	0.000	0.000
126	B	126	TYR	0	-0.031	-0.014	7.870	-0.139	-0.139	0.000	0.000	0.000	0.000
127	B	127	GLN	0	0.003	0.000	14.405	0.186	0.186	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.061	-0.021	12.334	0.135	0.135	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.061	0.018	14.444	-0.121	-0.121	0.000	0.000	0.000	0.000
130	B	130	MET	0	-0.003	0.030	12.429	0.213	0.213	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.736	0.849	13.546	-0.946	-0.946	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.035	0.025	15.809	0.042	0.042	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.016	0.030	14.052	0.137	0.137	0.000	0.000	0.000	0.000
134	B	134	PHE	0	-0.002	-0.007	13.597	0.011	0.011	0.000	0.000	0.000	0.000
135	B	135	THR	0	0.012	0.010	9.803	0.186	0.186	0.000	0.000	0.000	0.000
136	B	136	ILE	0	0.009	0.010	7.968	-0.346	-0.346	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.919	0.954	8.539	-0.334	-0.334	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.034	0.010	9.337	-0.015	-0.015	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.033	-0.002	6.754	0.601	0.601	0.000	0.000	0.000	0.000
147	B	147	SER	0	-0.066	-0.026	6.252	-0.521	-0.521	0.000	0.000	0.000	0.000
148	B	148	VAL	0	0.019	0.003	8.299	0.284	0.284	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.035	-0.028	11.322	0.075	0.075	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.039	-0.035	13.350	-0.169	-0.169	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.036	0.018	17.096	-0.020	-0.020	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.038	-0.010	20.617	-0.011	-0.011	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.831	-0.882	23.693	0.393	0.393	0.000	0.000	0.000	0.000
154	B	154	TYR	0	0.029	0.009	27.118	-0.014	-0.014	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.860	-0.942	28.182	0.370	0.370	0.000	0.000	0.000	0.000
156	B	156	CYS	0	-0.009	0.025	25.051	0.003	0.003	0.000	0.000	0.000	0.000
157	B	157	VAL	0	-0.007	0.010	19.658	0.015	0.015	0.000	0.000	0.000	0.000
158	B	158	SER	0	0.025	-0.003	21.266	-0.035	-0.035	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.040	0.016	15.891	0.073	0.073	0.000	0.000	0.000	0.000
160	B	160	CYS	0	0.000	0.015	15.183	-0.103	-0.103	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.040	0.005	6.314	-0.493	-0.493	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.015	0.033	8.492	-0.066	-0.066	0.000	0.000	0.000	0.000
169	B	169	THR	0	-0.033	-0.017	5.560	0.052	0.052	0.000	0.000	0.000	0.000
170	B	170	GLY	0	0.024	0.032	5.593	0.149	0.149	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.043	-0.007	5.968	1.156	1.156	0.000	0.000	0.000	0.000
173	B	173	ALA	0	0.077	0.033	5.445	-2.166	-2.166	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.029	-0.005	6.364	0.944	0.944	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.012	0.007	7.961	-0.361	-0.361	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.718	-0.840	10.536	0.876	0.876	0.000	0.000	0.000	0.000
177	B	177	LEU	0	-0.004	-0.012	12.666	0.021	0.021	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.814	-0.830	14.814	0.344	0.344	0.000	0.000	0.000	0.000
179	B	179	GLY	0	0.019	0.008	10.923	-0.093	-0.093	0.000	0.000	0.000	0.000
180	B	180	ASN	0	-0.019	-0.021	10.868	-0.164	-0.164	0.000	0.000	0.000	0.000
182	B	182	TYR	0	-0.069	-0.028	10.649	-0.185	-0.185	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.075	0.034	11.285	0.151	0.151	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.019	0.008	12.221	-0.042	-0.042	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.017	0.006	7.147	-0.096	-0.096	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.008	0.017	6.128	0.071	0.071	0.000	0.000	0.000	0.000
191	B	191	ALA	0	-0.010	0.003	6.718	-0.159	-0.159	0.000	0.000	0.000	0.000
192	B	192	GLN	0	0.048	0.023	5.044	0.702	0.702	0.000	0.000	0.000	0.000
193	B	193	ALA	0	0.021	0.007	7.575	-0.333	-0.333	0.000	0.000	0.000	0.000
194	B	194	ALA	0	-0.026	0.003	10.038	0.182	0.182	0.000	0.000	0.000	0.000
195	B	195	GLY	0	0.030	0.019	11.620	-0.154	-0.154	0.000	0.000	0.000	0.000
196	B	196	THR	0	0.001	-0.004	15.376	0.065	0.065	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.737	-0.836	16.811	0.686	0.686	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.038	-0.037	18.594	-0.056	-0.056	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.007	-0.009	20.524	0.080	0.080	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.034	-0.005	18.628	-0.025	-0.025	0.000	0.000	0.000	0.000
201	B	201	THR	0	0.005	-0.045	23.099	-0.003	-0.003	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.023	0.012	25.233	-0.014	-0.014	0.000	0.000	0.000	0.000
203	B	203	ASN	0	0.012	-0.011	21.403	-0.045	-0.045	0.000	0.000	0.000	0.000
204	B	204	VAL	0	0.000	0.020	25.367	-0.013	-0.013	0.000	0.000	0.000	0.000
205	B	205	LEU	0	-0.006	-0.002	27.232	-0.021	-0.021	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.020	0.018	27.315	-0.017	-0.017	0.000	0.000	0.000	0.000
207	B	207	TRP	0	-0.024	-0.013	26.799	-0.015	-0.015	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.018	0.005	28.878	-0.019	-0.019	0.000	0.000	0.000	0.000
209	B	209	TYR	0	0.002	-0.021	32.229	-0.014	-0.014	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.008	0.005	30.350	-0.012	-0.012	0.000	0.000	0.000	0.000
211	B	211	ALA	0	0.007	0.011	32.381	-0.011	-0.011	0.000	0.000	0.000	0.000
212	B	212	VAL	0	0.020	0.016	34.017	-0.014	-0.014	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.028	0.012	34.234	-0.013	-0.013	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.073	-0.036	33.526	-0.013	-0.013	0.000	0.000	0.000	0.000
215	B	215	GLY	0	-0.004	0.016	37.027	-0.008	-0.008	0.000	0.000	0.000	0.000
216	B	216	ASP	-1	-0.771	-0.853	35.444	0.147	0.147	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.898	0.915	37.137	-0.120	-0.120	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.078	-0.041	35.504	-0.009	-0.009	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.024	0.021	35.459	-0.007	-0.007	0.000	0.000	0.000	0.000
220	B	220	LEU	0	-0.004	0.013	38.664	0.002	0.002	0.000	0.000	0.000	0.000
221	B	221	ASN	0	0.064	0.051	40.824	-0.007	-0.007	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.904	0.962	43.100	-0.081	-0.081	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.067	-0.037	42.472	-0.006	-0.006	0.000	0.000	0.000	0.000
224	B	224	THR	0	0.045	0.012	42.250	0.008	0.008	0.000	0.000	0.000	0.000
225	B	225	THR	0	0.001	0.008	38.257	-0.010	-0.010	0.000	0.000	0.000	0.000
226	B	226	THR	0	-0.007	0.004	41.090	0.008	0.008	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.052	0.021	34.311	0.002	0.002	0.000	0.000	0.000	0.000
228	B	228	ASN	0	0.001	0.001	36.287	0.010	0.010	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.733	-0.804	37.246	0.093	0.093	0.000	0.000	0.000	0.000
230	B	230	PHE	0	-0.041	-0.021	31.756	-0.003	-0.003	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.050	0.024	32.698	0.013	0.013	0.000	0.000	0.000	0.000
232	B	232	LEU	0	0.006	0.010	32.763	0.001	0.001	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.015	-0.002	34.384	-0.008	-0.008	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.033	0.016	30.245	-0.004	-0.004	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.023	0.015	29.065	0.005	0.005	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.862	0.939	29.287	-0.075	-0.075	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.010	0.002	29.930	-0.016	-0.016	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.033	-0.008	24.327	0.016	0.016	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.028	0.017	24.947	0.035	0.035	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.767	-0.785	23.061	0.308	0.308	0.000	0.000	0.000	0.000
241	B	241	PRO	0	-0.013	0.036	26.103	-0.011	-0.011	0.000	0.000	0.000	0.000
242	B	242	LEU	0	-0.008	-0.011	28.084	0.031	0.031	0.000	0.000	0.000	0.000
243	B	243	THR	0	0.033	0.011	28.113	-0.027	-0.027	0.000	0.000	0.000	0.000
244	B	244	GLN	0	0.049	0.021	30.935	-0.004	-0.004	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.761	-0.838	29.677	0.291	0.291	0.000	0.000	0.000	0.000
246	B	246	HIS	0	-0.009	-0.013	25.282	-0.021	-0.021	0.000	0.000	0.000	0.000
247	B	247	VAL	0	0.024	0.013	30.196	0.000	0.000	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.710	-0.784	33.608	0.214	0.214	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.024	0.015	27.419	-0.001	-0.001	0.000	0.000	0.000	0.000
250	B	250	LEU	0	0.016	0.024	30.276	0.011	0.011	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.026	0.034	32.908	-0.013	-0.013	0.000	0.000	0.000	0.000
252	B	252	PRO	0	0.022	0.018	33.931	-0.013	-0.013	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.033	0.029	30.804	-0.012	-0.012	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.009	0.008	35.416	-0.016	-0.016	0.000	0.000	0.000	0.000
255	B	255	ALA	0	-0.001	0.007	38.022	-0.013	-0.013	0.000	0.000	0.000	0.000
256	B	256	GLN	0	0.022	0.027	36.479	0.000	0.000	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.063	-0.048	37.433	-0.011	-0.011	0.000	0.000	0.000	0.000
258	B	258	GLY	0	0.016	0.026	40.380	-0.009	-0.009	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.014	0.016	39.150	-0.009	-0.009	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.028	0.035	39.423	0.013	0.013	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.040	0.014	35.007	0.001	0.001	0.000	0.000	0.000	0.000
262	B	262	LEU	0	-0.022	-0.024	36.975	0.003	0.003	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.743	-0.821	39.009	0.122	0.122	0.000	0.000	0.000	0.000
264	B	264	MET	0	-0.005	0.013	34.605	-0.008	-0.008	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.071	-0.025	34.926	0.005	0.005	0.000	0.000	0.000	0.000
266	B	266	ALA	0	0.015	0.019	35.980	-0.005	-0.005	0.000	0.000	0.000	0.000
267	B	267	SER	0	0.016	0.013	37.328	-0.009	-0.009	0.000	0.000	0.000	0.000
268	B	268	LEU	0	0.022	0.010	30.275	-0.003	-0.003	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.857	0.926	34.296	-0.107	-0.107	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.813	-0.887	35.988	0.088	0.088	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.013	0.008	33.359	-0.006	-0.006	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.055	-0.013	30.192	-0.008	-0.008	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.027	-0.001	33.533	-0.011	-0.011	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.015	-0.001	36.794	-0.007	-0.007	0.000	0.000	0.000	0.000
275	B	275	GLY	0	0.045	0.035	34.104	-0.009	-0.009	0.000	0.000	0.000	0.000
276	B	276	MET	0	0.002	-0.007	31.516	0.004	0.004	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.063	-0.034	35.134	-0.006	-0.006	0.000	0.000	0.000	0.000
278	B	278	GLY	0	-0.007	0.003	35.898	-0.003	-0.003	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.933	0.983	36.249	-0.099	-0.099	0.000	0.000	0.000	0.000
280	B	280	THR	0	-0.008	-0.010	32.269	0.000	0.000	0.000	0.000	0.000	0.000
281	B	281	ILE	0	-0.013	-0.001	31.659	-0.006	-0.006	0.000	0.000	0.000	0.000
282	B	282	LEU	0	-0.017	-0.004	29.819	0.014	0.014	0.000	0.000	0.000	0.000
283	B	283	GLY	0	0.048	0.023	30.052	0.014	0.014	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.058	-0.036	26.816	-0.010	-0.010	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.049	0.020	28.712	-0.006	-0.006	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.039	-0.015	23.435	-0.013	-0.013	0.000	0.000	0.000	0.000
287	B	287	LEU	0	0.015	0.011	27.088	0.016	0.016	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.741	-0.811	21.163	0.526	0.526	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.760	-0.831	20.438	0.520	0.520	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.721	-0.807	16.004	1.106	1.106	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.047	-0.016	20.251	0.064	0.064	0.000	0.000	0.000	0.000
292	B	292	THR	0	0.030	0.019	21.866	-0.056	-0.056	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.051	0.002	24.499	-0.013	-0.013	0.000	0.000	0.000	0.000
294	B	294	PHE	0	0.047	0.019	25.658	-0.021	-0.021	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.752	-0.803	22.175	0.637	0.637	0.000	0.000	0.000	0.000
296	B	296	VAL	0	0.023	0.034	25.486	-0.014	-0.014	0.000	0.000	0.000	0.000
297	B	297	VAL	0	0.058	0.037	28.573	-0.017	-0.017	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.883	0.943	22.370	-0.574	-0.574	0.000	0.000	0.000	0.000
299	B	299	GLN	0	-0.080	-0.070	25.558	-0.035	-0.035	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.051	-0.024	28.845	-0.020	-0.020	0.000	0.000	0.000	0.000
301	B	301	SER	0	-0.038	-0.014	31.851	-0.023	-0.023	0.000	0.000	0.000	0.000
302	B	302	GLY	0	0.017	0.024	31.638	-0.013	-0.013	0.000	0.000	0.000	0.000
303	B	303	VAL	0	-0.038	-0.004	29.458	-0.005	-0.005	0.000	0.000	0.000	0.000
304	B	304	THR	0	-0.059	-0.026	29.577	0.020	0.020	0.000	0.000	0.000	0.000
305	B	305	PHE	0	-0.004	0.008	26.440	0.013	0.013	0.000	0.000	0.000	0.000
307	B	501	HOH	0	0.027	0.023	28.321	0.009	0.009	0.000	0.000	0.000	0.000
308	B	502	HOH	0	0.001	0.000	16.666	-0.003	-0.003	0.000	0.000	0.000	0.000
309	B	503	HOH	0	0.011	0.005	27.807	0.014	0.014	0.000	0.000	0.000	0.000
310	B	504	HOH	0	-0.014	-0.016	16.718	0.004	0.004	0.000	0.000	0.000	0.000
311	B	505	HOH	0	-0.031	-0.043	20.846	0.033	0.033	0.000	0.000	0.000	0.000
312	B	506	HOH	0	-0.056	-0.045	33.705	-0.006	-0.006	0.000	0.000	0.000	0.000
313	B	507	HOH	0	0.040	0.028	53.970	0.002	0.002	0.000	0.000	0.000	0.000
314	B	508	HOH	0	-0.048	-0.048	39.028	0.000	0.000	0.000	0.000	0.000	0.000
315	B	509	HOH	0	-0.023	-0.025	27.208	-0.004	-0.004	0.000	0.000	0.000	0.000
316	B	510	HOH	0	-0.007	-0.015	8.576	-0.035	-0.035	0.000	0.000	0.000	0.000
317	B	511	HOH	0	-0.014	-0.003	20.538	0.008	0.008	0.000	0.000	0.000	0.000
318	B	512	HOH	0	-0.046	-0.034	10.378	0.051	0.051	0.000	0.000	0.000	0.000
319	B	513	HOH	0	-0.023	-0.020	36.808	0.003	0.003	0.000	0.000	0.000	0.000
320	B	514	HOH	0	-0.008	-0.003	24.649	0.012	0.012	0.000	0.000	0.000	0.000
321	B	515	HOH	0	-0.018	-0.031	24.449	0.001	0.001	0.000	0.000	0.000	0.000
322	B	516	HOH	0	-0.008	-0.015	26.018	-0.013	-0.013	0.000	0.000	0.000	0.000
323	B	517	HOH	0	0.011	-0.004	10.659	0.045	0.045	0.000	0.000	0.000	0.000
324	B	518	HOH	0	-0.030	-0.038	43.627	0.003	0.003	0.000	0.000	0.000	0.000
325	B	519	HOH	0	0.002	-0.016	20.074	0.005	0.005	0.000	0.000	0.000	0.000
326	B	520	HOH	0	-0.031	-0.026	21.855	-0.018	-0.018	0.000	0.000	0.000	0.000
327	B	521	HOH	0	0.009	-0.006	37.435	0.003	0.003	0.000	0.000	0.000	0.000
329	B	523	HOH	0	-0.041	-0.034	17.165	-0.023	-0.023	0.000	0.000	0.000	0.000
330	B	524	HOH	0	-0.022	-0.021	37.507	-0.006	-0.006	0.000	0.000	0.000	0.000
331	B	525	HOH	0	0.021	0.008	25.388	-0.014	-0.014	0.000	0.000	0.000	0.000
332	B	526	HOH	0	-0.011	-0.009	21.542	-0.001	-0.001	0.000	0.000	0.000	0.000
333	B	527	HOH	0	-0.015	-0.013	18.072	0.021	0.021	0.000	0.000	0.000	0.000
334	B	528	HOH	0	-0.022	-0.016	12.715	0.021	0.021	0.000	0.000	0.000	0.000
335	B	529	HOH	0	-0.041	-0.034	31.604	0.001	0.001	0.000	0.000	0.000	0.000
336	B	530	HOH	0	-0.039	-0.038	11.091	0.040	0.040	0.000	0.000	0.000	0.000
337	B	531	HOH	0	-0.045	-0.041	30.251	0.007	0.007	0.000	0.000	0.000	0.000
338	B	532	HOH	0	-0.005	-0.001	25.419	0.015	0.015	0.000	0.000	0.000	0.000
339	B	533	HOH	0	0.012	0.016	8.149	0.081	0.081	0.000	0.000	0.000	0.000
340	B	534	HOH	0	-0.008	-0.024	11.171	0.040	0.040	0.000	0.000	0.000	0.000
341	B	535	HOH	0	-0.012	-0.020	15.838	0.006	0.006	0.000	0.000	0.000	0.000
342	B	536	HOH	0	0.001	-0.014	18.389	0.008	0.008	0.000	0.000	0.000	0.000
343	B	537	HOH	0	-0.030	-0.039	13.374	0.094	0.094	0.000	0.000	0.000	0.000
344	B	538	HOH	0	-0.037	-0.041	21.498	-0.011	-0.011	0.000	0.000	0.000	0.000
345	B	539	HOH	0	-0.051	-0.038	25.804	0.004	0.004	0.000	0.000	0.000	0.000
346	B	540	HOH	0	-0.007	-0.013	5.736	-0.072	-0.072	0.000	0.000	0.000	0.000
347	B	541	HOH	0	-0.073	-0.059	36.452	-0.004	-0.004	0.000	0.000	0.000	0.000
348	B	542	HOH	0	-0.002	-0.003	10.204	-0.060	-0.060	0.000	0.000	0.000	0.000
349	B	543	HOH	0	-0.036	-0.032	26.717	0.003	0.003	0.000	0.000	0.000	0.000
350	B	544	HOH	0	-0.001	-0.009	20.022	-0.019	-0.019	0.000	0.000	0.000	0.000
351	B	545	HOH	0	0.013	0.000	38.771	-0.003	-0.003	0.000	0.000	0.000	0.000
352	B	546	HOH	0	-0.013	-0.022	24.693	0.013	0.013	0.000	0.000	0.000	0.000
353	B	547	HOH	0	-0.006	-0.018	18.937	0.009	0.009	0.000	0.000	0.000	0.000
354	B	548	HOH	0	0.022	-0.009	23.441	0.009	0.009	0.000	0.000	0.000	0.000
355	B	549	HOH	0	-0.011	-0.031	15.212	0.057	0.057	0.000	0.000	0.000	0.000
356	B	550	HOH	0	-0.027	-0.019	28.210	0.005	0.005	0.000	0.000	0.000	0.000
357	B	551	HOH	0	0.017	0.001	18.935	0.006	0.006	0.000	0.000	0.000	0.000
358	B	552	HOH	0	-0.002	-0.010	7.953	-0.004	-0.004	0.000	0.000	0.000	0.000
359	B	553	HOH	0	-0.047	-0.041	25.417	-0.011	-0.011	0.000	0.000	0.000	0.000
361	B	555	HOH	0	0.002	0.000	7.732	-0.023	-0.023	0.000	0.000	0.000	0.000
362	B	556	HOH	0	-0.002	-0.007	24.388	-0.018	-0.018	0.000	0.000	0.000	0.000
363	B	557	HOH	0	-0.003	-0.016	12.015	-0.028	-0.028	0.000	0.000	0.000	0.000
364	B	558	HOH	0	-0.016	-0.023	42.069	0.002	0.002	0.000	0.000	0.000	0.000
365	B	559	HOH	0	-0.030	-0.018	38.990	0.000	0.000	0.000	0.000	0.000	0.000
366	B	560	HOH	0	-0.001	-0.005	16.513	-0.012	-0.012	0.000	0.000	0.000	0.000
367	B	561	HOH	0	-0.028	-0.017	45.142	0.001	0.001	0.000	0.000	0.000	0.000
368	B	562	HOH	0	-0.028	-0.026	43.964	-0.002	-0.002	0.000	0.000	0.000	0.000
369	B	563	HOH	0	-0.026	-0.025	21.566	-0.014	-0.014	0.000	0.000	0.000	0.000
370	B	564	HOH	0	-0.004	-0.023	32.112	-0.008	-0.008	0.000	0.000	0.000	0.000
371	B	565	HOH	0	0.003	-0.009	40.406	-0.004	-0.004	0.000	0.000	0.000	0.000
372	B	566	HOH	0	-0.001	-0.004	7.261	-0.031	-0.031	0.000	0.000	0.000	0.000
373	B	567	HOH	0	-0.018	-0.017	27.209	0.008	0.008	0.000	0.000	0.000	0.000
375	B	569	HOH	0	-0.018	-0.017	10.086	-0.026	-0.026	0.000	0.000	0.000	0.000
376	B	570	HOH	0	-0.010	-0.004	21.110	-0.017	-0.017	0.000	0.000	0.000	0.000
377	B	571	HOH	0	0.005	0.000	22.861	0.013	0.013	0.000	0.000	0.000	0.000
379	B	573	HOH	0	0.007	0.003	21.363	0.009	0.009	0.000	0.000	0.000	0.000
381	B	575	HOH	0	0.007	-0.022	17.596	0.021	0.021	0.000	0.000	0.000	0.000
382	B	576	HOH	0	0.009	-0.004	17.202	0.023	0.023	0.000	0.000	0.000	0.000
383	B	577	HOH	0	-0.002	-0.003	18.758	-0.011	-0.011	0.000	0.000	0.000	0.000
384	B	578	HOH	0	-0.046	-0.037	8.903	-0.053	-0.053	0.000	0.000	0.000	0.000
385	B	579	HOH	0	-0.020	-0.024	37.748	-0.005	-0.005	0.000	0.000	0.000	0.000
387	B	581	HOH	0	-0.029	-0.034	26.330	-0.011	-0.011	0.000	0.000	0.000	0.000
388	B	582	HOH	0	-0.014	-0.016	24.105	-0.004	-0.004	0.000	0.000	0.000	0.000
389	B	583	HOH	0	-0.028	-0.022	20.359	0.011	0.011	0.000	0.000	0.000	0.000
390	B	584	HOH	0	-0.022	-0.032	10.332	0.214	0.214	0.000	0.000	0.000	0.000
391	B	585	HOH	0	0.002	-0.014	24.803	-0.013	-0.013	0.000	0.000	0.000	0.000
392	B	586	HOH	0	-0.016	-0.011	17.669	0.013	0.013	0.000	0.000	0.000	0.000
393	B	587	HOH	0	0.011	-0.005	27.893	0.007	0.007	0.000	0.000	0.000	0.000
394	B	588	HOH	0	-0.020	-0.019	34.627	0.003	0.003	0.000	0.000	0.000	0.000
395	B	589	HOH	0	0.018	0.004	23.574	-0.010	-0.010	0.000	0.000	0.000	0.000
396	B	590	HOH	0	0.036	0.025	35.580	0.004	0.004	0.000	0.000	0.000	0.000
397	B	591	HOH	0	0.036	0.023	27.042	-0.001	-0.001	0.000	0.000	0.000	0.000
398	B	592	HOH	0	-0.037	-0.022	28.182	-0.007	-0.007	0.000	0.000	0.000	0.000
399	B	593	HOH	0	-0.028	-0.018	34.032	0.006	0.006	0.000	0.000	0.000	0.000
400	B	594	HOH	0	-0.029	-0.027	43.108	0.002	0.002	0.000	0.000	0.000	0.000
401	B	595	HOH	0	-0.033	-0.036	24.180	-0.011	-0.011	0.000	0.000	0.000	0.000
402	B	596	HOH	0	-0.018	-0.018	21.860	-0.019	-0.019	0.000	0.000	0.000	0.000
403	B	597	HOH	0	-0.060	-0.045	20.490	-0.020	-0.020	0.000	0.000	0.000	0.000
404	B	598	HOH	0	-0.012	-0.006	15.809	0.013	0.013	0.000	0.000	0.000	0.000
405	B	599	HOH	0	-0.042	-0.034	33.386	-0.005	-0.005	0.000	0.000	0.000	0.000
406	B	600	HOH	0	-0.028	-0.031	43.959	0.001	0.001	0.000	0.000	0.000	0.000
407	B	601	HOH	0	-0.019	-0.027	14.113	-0.043	-0.043	0.000	0.000	0.000	0.000
408	B	602	HOH	0	-0.023	-0.030	18.319	0.012	0.012	0.000	0.000	0.000	0.000
409	B	603	HOH	0	-0.023	-0.019	43.383	0.001	0.001	0.000	0.000	0.000	0.000
410	B	604	HOH	0	-0.002	-0.007	15.568	-0.026	-0.026	0.000	0.000	0.000	0.000
411	B	605	HOH	0	-0.013	-0.007	26.528	0.002	0.002	0.000	0.000	0.000	0.000
412	B	606	HOH	0	-0.013	-0.005	26.982	0.003	0.003	0.000	0.000	0.000	0.000
413	B	607	HOH	0	-0.032	-0.020	21.598	-0.011	-0.011	0.000	0.000	0.000	0.000
414	B	608	HOH	0	0.031	0.004	9.192	-0.063	-0.063	0.000	0.000	0.000	0.000
415	B	609	HOH	0	-0.061	-0.047	20.031	-0.004	-0.004	0.000	0.000	0.000	0.000
416	B	610	HOH	0	-0.008	-0.005	11.859	-0.042	-0.042	0.000	0.000	0.000	0.000
417	B	611	HOH	0	-0.037	-0.022	19.217	0.004	0.004	0.000	0.000	0.000	0.000
418	B	612	HOH	0	-0.014	-0.018	32.118	-0.005	-0.005	0.000	0.000	0.000	0.000
419	B	613	HOH	0	-0.015	-0.023	13.293	0.045	0.045	0.000	0.000	0.000	0.000
420	B	614	HOH	0	-0.015	-0.013	42.236	-0.001	-0.001	0.000	0.000	0.000	0.000
421	B	615	HOH	0	-0.046	-0.042	22.603	-0.021	-0.021	0.000	0.000	0.000	0.000
422	B	616	HOH	0	-0.002	-0.005	42.676	-0.003	-0.003	0.000	0.000	0.000	0.000
423	B	617	HOH	0	0.023	-0.004	19.743	0.011	0.011	0.000	0.000	0.000	0.000
424	B	618	HOH	0	-0.018	-0.037	24.468	0.020	0.020	0.000	0.000	0.000	0.000
425	B	619	HOH	0	-0.025	-0.022	44.368	0.000	0.000	0.000	0.000	0.000	0.000
426	B	620	HOH	0	0.039	0.009	10.713	0.008	0.008	0.000	0.000	0.000	0.000
427	B	621	HOH	0	-0.038	-0.037	26.745	-0.006	-0.006	0.000	0.000	0.000	0.000
428	B	622	HOH	0	-0.002	-0.003	12.555	-0.090	-0.090	0.000	0.000	0.000	0.000
429	B	623	HOH	0	-0.028	-0.028	20.507	0.019	0.019	0.000	0.000	0.000	0.000
430	B	624	HOH	0	-0.020	-0.015	20.919	-0.001	-0.001	0.000	0.000	0.000	0.000
431	B	625	HOH	0	-0.030	-0.027	36.271	-0.004	-0.004	0.000	0.000	0.000	0.000
432	B	626	HOH	0	0.025	-0.001	16.777	0.016	0.016	0.000	0.000	0.000	0.000
433	B	627	HOH	0	-0.044	-0.043	26.714	-0.006	-0.006	0.000	0.000	0.000	0.000
434	B	628	HOH	0	-0.046	-0.030	30.041	-0.004	-0.004	0.000	0.000	0.000	0.000
435	B	629	HOH	0	0.024	0.010	33.612	0.002	0.002	0.000	0.000	0.000	0.000
436	B	630	HOH	0	0.014	0.009	19.229	0.006	0.006	0.000	0.000	0.000	0.000
437	B	631	HOH	0	-0.057	-0.049	19.103	0.028	0.028	0.000	0.000	0.000	0.000
438	B	632	HOH	0	0.000	-0.003	23.452	-0.014	-0.014	0.000	0.000	0.000	0.000
439	B	633	HOH	0	-0.036	-0.025	37.891	-0.004	-0.004	0.000	0.000	0.000	0.000
440	B	634	HOH	0	0.010	0.003	20.538	0.003	0.003	0.000	0.000	0.000	0.000
441	B	635	HOH	0	-0.016	-0.011	11.889	-0.028	-0.028	0.000	0.000	0.000	0.000
442	B	636	HOH	0	-0.040	-0.034	16.007	-0.016	-0.016	0.000	0.000	0.000	0.000
443	B	637	HOH	0	-0.007	-0.020	39.842	-0.001	-0.001	0.000	0.000	0.000	0.000
444	B	638	HOH	0	-0.001	-0.023	42.905	0.003	0.003	0.000	0.000	0.000	0.000
445	B	639	HOH	0	-0.010	-0.018	14.472	-0.022	-0.022	0.000	0.000	0.000	0.000
446	B	640	HOH	0	-0.012	-0.011	16.655	-0.004	-0.004	0.000	0.000	0.000	0.000
447	B	641	HOH	0	-0.042	-0.041	35.873	-0.001	-0.001	0.000	0.000	0.000	0.000
448	B	642	HOH	0	-0.043	-0.034	20.357	-0.012	-0.012	0.000	0.000	0.000	0.000
449	B	643	HOH	0	-0.011	-0.013	9.893	0.035	0.035	0.000	0.000	0.000	0.000
451	B	645	HOH	0	-0.036	-0.025	12.542	-0.024	-0.024	0.000	0.000	0.000	0.000
453	B	647	HOH	0	-0.045	-0.037	27.272	0.004	0.004	0.000	0.000	0.000	0.000
454	B	648	HOH	0	-0.019	-0.030	6.760	-0.020	-0.020	0.000	0.000	0.000	0.000
455	B	649	HOH	0	-0.029	-0.025	13.743	-0.034	-0.034	0.000	0.000	0.000	0.000
456	B	650	HOH	0	0.014	-0.001	24.007	0.019	0.019	0.000	0.000	0.000	0.000
457	B	651	HOH	0	-0.043	-0.037	22.488	-0.001	-0.001	0.000	0.000	0.000	0.000
458	B	652	HOH	0	0.018	0.006	15.333	0.000	0.000	0.000	0.000	0.000	0.000
459	B	653	HOH	0	-0.018	-0.014	38.219	-0.006	-0.006	0.000	0.000	0.000	0.000
460	B	654	HOH	0	-0.013	-0.017	30.847	-0.001	-0.001	0.000	0.000	0.000	0.000
461	B	655	HOH	0	-0.018	-0.012	23.836	-0.008	-0.008	0.000	0.000	0.000	0.000
462	B	656	HOH	0	0.016	-0.003	18.393	-0.032	-0.032	0.000	0.000	0.000	0.000
463	B	657	HOH	0	-0.033	-0.025	43.101	-0.004	-0.004	0.000	0.000	0.000	0.000
464	B	658	HOH	0	0.000	0.001	24.506	0.003	0.003	0.000	0.000	0.000	0.000
465	B	659	HOH	0	-0.007	-0.009	25.974	-0.010	-0.010	0.000	0.000	0.000	0.000
466	B	660	HOH	0	-0.005	-0.005	22.433	0.006	0.006	0.000	0.000	0.000	0.000
467	B	661	HOH	0	0.056	0.036	39.872	-0.003	-0.003	0.000	0.000	0.000	0.000
468	B	662	HOH	0	-0.003	-0.003	23.690	-0.018	-0.018	0.000	0.000	0.000	0.000
469	B	663	HOH	0	-0.036	-0.033	5.935	-0.155	-0.155	0.000	0.000	0.000	0.000
470	B	664	HOH	0	-0.003	-0.011	35.751	0.005	0.005	0.000	0.000	0.000	0.000
471	B	665	HOH	0	-0.024	-0.015	23.413	0.003	0.003	0.000	0.000	0.000	0.000
473	B	667	HOH	0	-0.011	-0.013	10.969	0.032	0.032	0.000	0.000	0.000	0.000
474	B	668	HOH	0	0.010	0.005	25.070	0.014	0.014	0.000	0.000	0.000	0.000
475	B	669	HOH	0	0.020	0.006	6.015	0.027	0.027	0.000	0.000	0.000	0.000
476	B	670	HOH	0	0.014	-0.009	8.424	-0.015	-0.015	0.000	0.000	0.000	0.000
477	B	671	HOH	0	-0.007	-0.009	39.427	-0.004	-0.004	0.000	0.000	0.000	0.000
478	B	672	HOH	0	-0.001	0.000	14.424	0.001	0.001	0.000	0.000	0.000	0.000
479	B	673	HOH	0	0.042	0.026	46.330	0.003	0.003	0.000	0.000	0.000	0.000
480	B	674	HOH	0	-0.017	-0.024	18.973	0.013	0.013	0.000	0.000	0.000	0.000
481	B	675	HOH	0	0.044	0.024	29.578	0.009	0.009	0.000	0.000	0.000	0.000
482	B	676	HOH	0	-0.024	-0.023	30.692	-0.008	-0.008	0.000	0.000	0.000	0.000
483	B	677	HOH	0	0.012	-0.005	40.038	-0.001	-0.001	0.000	0.000	0.000	0.000
484	B	678	HOH	0	-0.030	-0.028	28.011	0.013	0.013	0.000	0.000	0.000	0.000
485	B	679	HOH	0	0.021	0.018	15.894	-0.019	-0.019	0.000	0.000	0.000	0.000
486	B	680	HOH	0	-0.008	-0.004	19.438	-0.013	-0.013	0.000	0.000	0.000	0.000
487	B	681	HOH	0	-0.010	-0.015	41.423	0.001	0.001	0.000	0.000	0.000	0.000
488	B	682	HOH	0	-0.029	-0.026	17.013	-0.022	-0.022	0.000	0.000	0.000	0.000
489	B	683	HOH	0	-0.034	-0.023	13.458	-0.032	-0.032	0.000	0.000	0.000	0.000
490	B	684	HOH	0	-0.038	-0.045	20.135	-0.031	-0.031	0.000	0.000	0.000	0.000
491	B	685	HOH	0	-0.008	-0.015	9.380	-0.082	-0.082	0.000	0.000	0.000	0.000
492	B	686	HOH	0	-0.048	-0.041	10.585	-0.035	-0.035	0.000	0.000	0.000	0.000
493	B	687	HOH	0	0.031	0.011	22.191	0.014	0.014	0.000	0.000	0.000	0.000
494	B	688	HOH	0	0.017	0.010	30.918	-0.003	-0.003	0.000	0.000	0.000	0.000
495	B	689	HOH	0	0.007	-0.001	24.475	-0.004	-0.004	0.000	0.000	0.000	0.000
496	B	690	HOH	0	0.030	0.013	40.479	0.001	0.001	0.000	0.000	0.000	0.000
497	B	691	HOH	0	0.000	-0.002	21.402	0.011	0.011	0.000	0.000	0.000	0.000
498	B	692	HOH	0	-0.008	-0.013	23.826	0.008	0.008	0.000	0.000	0.000	0.000
499	B	693	HOH	0	-0.013	-0.007	12.822	-0.031	-0.031	0.000	0.000	0.000	0.000
500	B	694	HOH	0	0.002	-0.001	26.661	0.011	0.011	0.000	0.000	0.000	0.000
501	B	695	HOH	0	-0.004	-0.015	40.542	0.003	0.003	0.000	0.000	0.000	0.000
502	B	696	HOH	0	0.015	0.000	22.091	0.018	0.018	0.000	0.000	0.000	0.000
503	B	697	HOH	0	0.011	-0.006	9.858	-0.019	-0.019	0.000	0.000	0.000	0.000
504	B	698	HOH	0	-0.028	-0.019	19.385	-0.004	-0.004	0.000	0.000	0.000	0.000
505	B	699	HOH	0	-0.035	-0.033	26.683	-0.004	-0.004	0.000	0.000	0.000	0.000
506	B	700	HOH	0	0.014	0.009	7.262	0.387	0.387	0.000	0.000	0.000	0.000
507	B	701	HOH	0	-0.005	-0.001	28.193	0.001	0.001	0.000	0.000	0.000	0.000
508	B	702	HOH	0	-0.045	-0.034	35.351	-0.001	-0.001	0.000	0.000	0.000	0.000
509	B	703	HOH	0	0.020	0.006	21.601	0.011	0.011	0.000	0.000	0.000	0.000
510	B	704	HOH	0	-0.008	-0.002	19.887	0.005	0.005	0.000	0.000	0.000	0.000
511	B	705	HOH	0	0.019	0.016	40.929	-0.004	-0.004	0.000	0.000	0.000	0.000
512	B	706	HOH	0	-0.013	-0.002	25.020	-0.002	-0.002	0.000	0.000	0.000	0.000
513	B	707	HOH	0	-0.037	-0.023	11.830	-0.034	-0.034	0.000	0.000	0.000	0.000
514	B	708	HOH	0	-0.020	-0.025	21.422	0.004	0.004	0.000	0.000	0.000	0.000
515	B	709	HOH	0	0.006	-0.001	15.838	-0.026	-0.026	0.000	0.000	0.000	0.000
516	B	710	HOH	0	-0.019	-0.009	18.749	-0.015	-0.015	0.000	0.000	0.000	0.000
517	B	711	HOH	0	-0.026	-0.025	11.155	0.018	0.018	0.000	0.000	0.000	0.000
518	B	712	HOH	0	-0.030	-0.021	29.751	0.000	0.000	0.000	0.000	0.000	0.000
519	B	713	HOH	0	-0.018	-0.016	17.093	-0.003	-0.003	0.000	0.000	0.000	0.000
520	B	714	HOH	0	-0.021	-0.019	19.650	-0.010	-0.010	0.000	0.000	0.000	0.000
521	B	715	HOH	0	-0.023	-0.019	5.843	0.215	0.215	0.000	0.000	0.000	0.000
522	B	716	HOH	0	-0.044	-0.034	22.168	-0.015	-0.015	0.000	0.000	0.000	0.000
523	B	717	HOH	0	0.002	0.005	21.019	-0.018	-0.018	0.000	0.000	0.000	0.000
524	B	718	HOH	0	0.030	0.018	10.897	-0.068	-0.068	0.000	0.000	0.000	0.000
525	B	719	HOH	0	-0.006	-0.013	10.299	0.015	0.015	0.000	0.000	0.000	0.000
526	B	720	HOH	0	-0.012	-0.006	16.420	-0.013	-0.013	0.000	0.000	0.000	0.000
527	B	721	HOH	0	0.051	0.029	20.578	0.003	0.003	0.000	0.000	0.000	0.000
528	B	722	HOH	0	-0.033	-0.031	24.359	-0.004	-0.004	0.000	0.000	0.000	0.000
529	B	723	HOH	0	-0.042	-0.030	38.008	-0.003	-0.003	0.000	0.000	0.000	0.000
530	B	724	HOH	0	-0.048	-0.032	40.786	-0.002	-0.002	0.000	0.000	0.000	0.000
531	B	725	HOH	0	-0.030	-0.022	19.621	-0.024	-0.024	0.000	0.000	0.000	0.000
532	B	726	HOH	0	-0.019	-0.032	29.368	0.009	0.009	0.000	0.000	0.000	0.000
533	B	727	HOH	0	-0.020	-0.008	17.260	-0.013	-0.013	0.000	0.000	0.000	0.000
534	B	728	HOH	0	0.029	0.014	25.544	0.011	0.011	0.000	0.000	0.000	0.000
535	B	729	HOH	0	0.029	0.023	27.266	0.005	0.005	0.000	0.000	0.000	0.000
536	B	730	HOH	0	-0.047	-0.042	8.002	-0.011	-0.011	0.000	0.000	0.000	0.000
537	B	731	HOH	0	-0.016	-0.012	17.376	-0.004	-0.004	0.000	0.000	0.000	0.000
538	B	732	HOH	0	-0.024	-0.021	22.757	-0.023	-0.023	0.000	0.000	0.000	0.000
539	B	733	HOH	0	-0.021	-0.015	18.044	-0.006	-0.006	0.000	0.000	0.000	0.000
540	B	734	HOH	0	0.018	0.011	40.284	0.003	0.003	0.000	0.000	0.000	0.000
541	B	735	HOH	0	-0.014	-0.004	22.560	0.001	0.001	0.000	0.000	0.000	0.000
542	B	736	HOH	0	-0.019	-0.022	18.012	-0.018	-0.018	0.000	0.000	0.000	0.000
543	B	737	HOH	0	-0.030	-0.027	17.160	-0.001	-0.001	0.000	0.000	0.000	0.000
544	B	738	HOH	0	-0.044	-0.035	39.919	-0.004	-0.004	0.000	0.000	0.000	0.000
545	B	739	HOH	0	-0.006	-0.016	28.263	-0.003	-0.003	0.000	0.000	0.000	0.000
546	B	740	HOH	0	0.008	0.004	29.314	0.004	0.004	0.000	0.000	0.000	0.000
547	B	741	HOH	0	-0.003	0.001	16.076	-0.012	-0.012	0.000	0.000	0.000	0.000
548	B	742	HOH	0	-0.043	-0.030	31.785	0.009	0.009	0.000	0.000	0.000	0.000
549	B	743	HOH	0	-0.011	-0.015	7.975	0.008	0.008	0.000	0.000	0.000	0.000
550	B	744	HOH	0	-0.004	0.008	17.697	0.025	0.025	0.000	0.000	0.000	0.000
551	B	745	HOH	0	-0.006	-0.005	26.211	0.003	0.003	0.000	0.000	0.000	0.000
552	B	746	HOH	0	-0.033	-0.027	18.278	0.004	0.004	0.000	0.000	0.000	0.000
553	B	747	HOH	0	-0.013	-0.016	38.495	-0.004	-0.004	0.000	0.000	0.000	0.000
554	B	748	HOH	0	-0.009	-0.007	14.530	0.032	0.032	0.000	0.000	0.000	0.000
555	B	749	HOH	0	-0.014	-0.019	38.540	0.002	0.002	0.000	0.000	0.000	0.000
556	B	750	HOH	0	-0.017	-0.014	45.899	-0.003	-0.003	0.000	0.000	0.000	0.000
557	B	751	HOH	0	-0.004	-0.009	18.918	-0.007	-0.007	0.000	0.000	0.000	0.000
558	B	752	HOH	0	0.024	0.012	42.175	0.003	0.003	0.000	0.000	0.000	0.000
559	B	753	HOH	0	-0.043	-0.038	24.057	0.019	0.019	0.000	0.000	0.000	0.000
560	B	754	HOH	0	-0.011	-0.008	23.636	-0.002	-0.002	0.000	0.000	0.000	0.000
561	B	755	HOH	0	-0.031	-0.024	25.178	-0.006	-0.006	0.000	0.000	0.000	0.000
562	B	756	HOH	0	-0.007	-0.008	20.511	-0.013	-0.013	0.000	0.000	0.000	0.000
563	B	757	HOH	0	0.009	0.002	42.450	0.001	0.001	0.000	0.000	0.000	0.000
564	B	758	HOH	0	0.002	-0.003	27.074	0.006	0.006	0.000	0.000	0.000	0.000
565	B	759	HOH	0	-0.001	-0.001	27.538	-0.008	-0.008	0.000	0.000	0.000	0.000
566	B	760	HOH	0	-0.003	0.006	13.526	0.018	0.018	0.000	0.000	0.000	0.000
567	B	761	HOH	0	0.027	0.021	18.039	-0.003	-0.003	0.000	0.000	0.000	0.000
568	B	762	HOH	0	-0.028	-0.021	20.998	-0.026	-0.026	0.000	0.000	0.000	0.000
569	B	763	HOH	0	-0.045	-0.033	44.277	-0.001	-0.001	0.000	0.000	0.000	0.000
570	B	764	HOH	0	0.016	0.015	31.757	0.005	0.005	0.000	0.000	0.000	0.000
571	B	765	HOH	0	0.030	0.028	28.502	0.003	0.003	0.000	0.000	0.000	0.000
572	B	766	HOH	0	-0.012	-0.007	43.911	-0.001	-0.001	0.000	0.000	0.000	0.000
573	B	767	HOH	0	-0.016	-0.012	44.597	-0.001	-0.001	0.000	0.000	0.000	0.000
574	B	768	HOH	0	-0.004	0.004	45.002	0.001	0.001	0.000	0.000	0.000	0.000
575	B	769	HOH	0	0.032	0.025	22.351	-0.006	-0.006	0.000	0.000	0.000	0.000
576	B	770	HOH	0	-0.026	-0.021	12.260	-0.001	-0.001	0.000	0.000	0.000	0.000
577	B	771	HOH	0	-0.026	-0.018	12.825	0.014	0.014	0.000	0.000	0.000	0.000
578	B	772	HOH	0	-0.018	-0.020	16.948	0.013	0.013	0.000	0.000	0.000	0.000
579	B	773	HOH	0	-0.020	-0.019	36.231	-0.006	-0.006	0.000	0.000	0.000	0.000
580	B	774	HOH	0	-0.043	-0.032	39.497	0.004	0.004	0.000	0.000	0.000	0.000
581	B	775	HOH	0	-0.006	-0.007	25.325	0.003	0.003	0.000	0.000	0.000	0.000
582	B	776	HOH	0	0.025	0.012	16.324	0.019	0.019	0.000	0.000	0.000	0.000
583	B	777	HOH	0	-0.023	-0.024	28.585	-0.003	-0.003	0.000	0.000	0.000	0.000
584	B	778	HOH	0	0.003	-0.002	43.150	0.004	0.004	0.000	0.000	0.000	0.000
585	B	779	HOH	0	0.035	0.023	9.666	-0.072	-0.072	0.000	0.000	0.000	0.000
586	B	780	HOH	0	0.012	0.011	11.230	-0.041	-0.041	0.000	0.000	0.000	0.000
587	B	781	HOH	0	-0.011	-0.015	43.022	0.001	0.001	0.000	0.000	0.000	0.000
588	B	782	HOH	0	0.058	0.030	22.862	0.021	0.021	0.000	0.000	0.000	0.000
589	B	783	HOH	0	0.003	0.001	21.887	-0.006	-0.006	0.000	0.000	0.000	0.000
590	B	784	HOH	0	-0.012	-0.009	42.254	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)