FMO DATABASE

FMODB ID: 9G822

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	OptAll
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	-5689045.634979
FMO2-HF: Nuclear repulsion	5544488.112391
FMO2-HF: Total energy	-144557.522588
FMO2-MP2: Total energy	-144959.939173

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.
-130.421986	-100.262934	69.472789	-32.957717	-66.674122	0.053816

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.
-160.308	-128.532	96.827	-48.039	-80.554	-0.095

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 : -0.154 / q_NPA : -0.120

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	-0.008	3.731	-0.099	0.449	0.009	-0.155	-0.401	0.001
41	B	41	HIS	0	0.024	-0.024	1.878	-15.393	-15.065	9.810	-3.843	-6.294	0.021
42	B	42	VAL	0	0.031	0.015	4.427	0.209	0.378	-0.001	-0.017	-0.150	0.000
44	B	44	CYS	0	-0.053	-0.002	4.752	-0.219	-0.135	-0.001	-0.002	-0.080	0.000
49	B	49	MET	0	-0.050	-0.021	2.414	-2.031	-0.934	2.023	-0.460	-2.660	0.001
50	B	50	LEU	0	0.003	0.021	3.956	-1.060	-0.821	0.001	-0.036	-0.204	0.000
52	B	52	PRO	0	0.008	0.040	4.269	0.156	0.248	-0.001	-0.006	-0.084	0.000
54	B	54	TYR	0	0.071	-0.024	3.363	-0.034	0.283	0.007	-0.063	-0.261	0.000
140	B	140	PHE	0	0.039	-0.003	2.750	-2.718	-1.259	0.670	-0.747	-1.382	0.008
141	B	141	LEU	0	0.040	0.042	2.883	-5.315	-2.627	0.415	-1.148	-1.955	-0.001
142	B	142	ASN	0	0.069	0.036	2.031	-4.581	0.999	5.414	-3.371	-7.623	-0.010
143	B	143	GLY	0	0.062	0.043	3.107	0.621	0.914	0.075	0.497	-0.865	-0.002
144	B	144	SER	0	-0.038	-0.022	2.326	-0.306	2.276	1.014	-1.337	-2.259	-0.005
146	B	146	GLY	0	0.035	0.001	3.494	-0.068	0.638	0.017	0.036	-0.759	-0.001
163	B	163	HIS	0	-0.009	-0.005	1.856	-17.781	-19.617	9.591	-3.613	-4.142	0.038
164	B	164	HIS	0	0.004	-0.006	2.949	-2.802	-1.200	0.066	-0.628	-1.040	-0.001
165	B	165	MET	0	0.019	0.014	1.824	-24.016	-22.686	16.712	-7.742	-10.299	-0.040
166	B	166	GLU	-1	-0.752	-0.834	1.999	-22.153	-17.293	9.962	-4.082	-10.740	-0.001
167	B	167	LEU	0	0.041	0.047	2.430	-8.382	-6.094	1.423	-1.256	-2.454	-0.018
168	B	168	PRO	0	0.049	0.017	5.030	-0.777	-0.624	-0.001	-0.004	-0.147	0.000
172	B	172	HIS	1	0.777	0.879	2.789	-9.134	-6.953	0.492	-0.900	-1.774	0.008
181	B	181	PHE	0	0.007	-0.010	4.333	0.019	0.145	-0.001	-0.007	-0.118	0.000
187	B	187	ASP	-1	-0.694	-0.785	2.237	-1.994	-1.511	1.488	-0.710	-1.261	0.000
188	B	188	ARG	1	0.897	0.945	2.268	-0.527	0.247	2.660	-0.626	-2.807	-0.015
189	B	189	GLN	0	0.005	0.012	2.006	-10.586	-9.023	7.630	-2.663	-6.530	-0.037
190	B	190	THR	0	-0.020	-0.009	4.133	0.226	0.565	0.002	-0.072	-0.269	0.000
192	B	192	GLN	0	0.053	0.031	4.648	0.805	0.922	-0.001	-0.002	-0.114	0.000
328	B	522	HOH	0	-0.022	-0.021	2.559	-3.520	-2.295	0.782	-0.831	-1.176	-0.012
360	B	554	HOH	0	-0.028	-0.030	3.006	0.384	1.087	0.202	-0.411	-0.495	-0.002
374	B	568	HOH	0	-0.049	-0.047	2.363	-2.598	-0.323	1.234	-1.760	-1.748	-0.015
378	B	572	HOH	0	-0.022	-0.025	4.715	0.174	0.206	-0.001	-0.001	-0.031	0.000
380	B	574	HOH	0	-0.057	-0.047	3.784	0.627	0.737	0.000	-0.031	-0.078	0.000
386	B	580	HOH	0	-0.011	-0.007	2.195	-1.197	0.845	1.675	-1.686	-2.030	-0.017
450	B	644	HOH	0	0.008	-0.003	2.317	0.060	0.806	0.711	-0.496	-0.960	-0.002
452	B	646	HOH	0	-0.010	-0.018	2.290	-4.442	-1.653	1.456	-1.956	-2.289	-0.013
472	B	666	HOH	0	0.017	0.004	1.669	-19.137	-27.445	21.293	-7.910	-5.075	0.020
1	B	1	SER	0	-0.022	-0.013	33.641	-0.004	-0.004	0.000	0.000	0.000	0.000
2	B	2	GLY	0	0.019	0.013	29.527	-0.006	-0.006	0.000	0.000	0.000	0.000
3	B	3	PHE	0	-0.016	0.007	26.704	0.003	0.003	0.000	0.000	0.000	0.000
4	B	4	ARG	1	0.973	0.995	23.627	-0.475	-0.475	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.866	0.933	18.313	-0.831	-0.831	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.048	-0.013	21.112	-0.013	-0.013	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.073	0.050	17.565	0.006	0.006	0.000	0.000	0.000	0.000
8	B	8	PHE	0	0.000	0.002	19.349	-0.124	-0.124	0.000	0.000	0.000	0.000
9	B	9	PRO	0	-0.006	-0.011	20.038	0.061	0.061	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.046	0.010	18.002	-0.014	-0.014	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.032	0.025	19.551	0.031	0.031	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.886	0.935	21.405	-0.535	-0.535	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.043	0.036	15.449	-0.023	-0.023	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.765	-0.841	16.761	0.917	0.917	0.000	0.000	0.000	0.000
15	B	15	GLY	0	0.009	0.027	17.655	0.002	0.002	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.067	-0.020	17.482	-0.081	-0.081	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.019	0.030	10.913	0.039	0.039	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.013	0.007	13.180	-0.120	-0.120	0.000	0.000	0.000	0.000
19	B	19	GLN	0	-0.022	-0.023	10.632	0.283	0.283	0.000	0.000	0.000	0.000
20	B	20	VAL	0	0.008	-0.001	9.854	-0.227	-0.227	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.013	0.010	9.235	0.347	0.347	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.072	-0.018	10.379	-0.198	-0.198	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.014	0.026	10.982	0.033	0.033	0.000	0.000	0.000	0.000
24	B	24	THR	0	0.016	0.022	11.204	0.036	0.036	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.009	0.029	5.342	-0.003	-0.003	0.000	0.000	0.000	0.000
26	B	26	THR	0	0.021	0.006	6.475	-0.134	-0.134	0.000	0.000	0.000	0.000
28	B	28	ASN	0	-0.016	-0.028	5.825	-0.907	-0.907	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.033	0.010	8.197	0.078	0.078	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.016	0.001	11.032	-0.005	-0.005	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.021	-0.019	14.207	-0.072	-0.072	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.022	0.012	17.592	-0.002	-0.002	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.661	-0.771	20.647	0.387	0.387	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.771	-0.806	22.895	0.344	0.344	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.012	0.005	18.369	-0.026	-0.026	0.000	0.000	0.000	0.000
36	B	36	VAL	0	0.010	0.005	13.898	0.048	0.048	0.000	0.000	0.000	0.000
37	B	37	TYR	0	-0.032	-0.018	14.035	-0.071	-0.071	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.003	-0.010	8.733	0.136	0.136	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.043	0.030	5.626	-0.175	-0.175	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.824	0.886	6.553	0.895	0.895	0.000	0.000	0.000	0.000
43	B	43	ILE	0	-0.024	-0.003	7.452	-0.155	-0.155	0.000	0.000	0.000	0.000
45	B	45	THR	0	0.055	0.018	7.050	0.245	0.245	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.037	-0.007	6.276	-0.106	-0.106	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.884	-0.949	6.530	-1.425	-1.425	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.785	-0.821	7.122	-0.594	-0.594	0.000	0.000	0.000	0.000
51	B	51	ASN	0	-0.049	-0.024	6.815	-0.004	-0.004	0.000	0.000	0.000	0.000
53	B	53	ASN	0	0.003	0.011	7.541	0.023	0.023	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.785	-0.845	10.123	-0.227	-0.227	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.809	-0.879	13.848	-0.215	-0.215	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.087	-0.037	8.749	0.058	0.058	0.000	0.000	0.000	0.000
58	B	58	LEU	0	0.025	0.018	12.692	0.087	0.087	0.000	0.000	0.000	0.000
59	B	59	ILE	0	-0.025	-0.003	14.061	0.045	0.045	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.838	0.916	14.946	0.225	0.225	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.810	0.924	12.431	-0.072	-0.072	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.019	0.006	16.613	-0.014	-0.014	0.000	0.000	0.000	0.000
63	B	63	ASN	0	-0.041	-0.020	18.516	0.037	0.037	0.000	0.000	0.000	0.000
64	B	64	HIS	0	0.073	0.047	19.308	0.050	0.050	0.000	0.000	0.000	0.000
65	B	65	ASN	0	0.005	0.006	16.287	-0.025	-0.025	0.000	0.000	0.000	0.000
66	B	66	PHE	0	0.037	0.015	12.586	0.041	0.041	0.000	0.000	0.000	0.000
67	B	67	LEU	0	0.019	0.025	14.723	-0.025	-0.025	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.015	0.006	14.122	0.117	0.117	0.000	0.000	0.000	0.000
69	B	69	GLN	0	-0.023	-0.026	14.974	-0.031	-0.031	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.062	0.044	15.277	0.105	0.105	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.031	0.027	16.157	-0.072	-0.072	0.000	0.000	0.000	0.000
72	B	72	ASN	0	0.016	0.012	16.503	0.050	0.050	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.017	0.015	19.065	-0.049	-0.049	0.000	0.000	0.000	0.000
74	B	74	GLN	0	-0.016	0.006	19.390	0.046	0.046	0.000	0.000	0.000	0.000
75	B	75	LEU	0	0.005	0.024	18.335	-0.034	-0.034	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.867	0.938	19.871	-0.238	-0.238	0.000	0.000	0.000	0.000
77	B	77	VAL	0	-0.001	0.012	17.403	-0.005	-0.005	0.000	0.000	0.000	0.000
78	B	78	ILE	0	0.003	0.002	20.777	-0.036	-0.036	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.018	0.018	21.896	-0.035	-0.035	0.000	0.000	0.000	0.000
80	B	80	HIS	1	0.850	0.923	16.496	-0.119	-0.119	0.000	0.000	0.000	0.000
81	B	81	SER	0	-0.013	0.000	17.037	-0.046	-0.046	0.000	0.000	0.000	0.000
82	B	82	MET	0	0.009	0.026	11.444	0.037	0.037	0.000	0.000	0.000	0.000
83	B	83	GLN	0	0.025	0.027	13.473	0.020	0.020	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.018	0.004	12.560	-0.017	-0.017	0.000	0.000	0.000	0.000
85	B	85	CYS	0	0.005	0.018	7.122	-0.122	-0.122	0.000	0.000	0.000	0.000
86	B	86	VAL	0	-0.018	-0.007	8.128	-0.027	-0.027	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.022	-0.012	10.623	-0.099	-0.099	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.847	0.911	12.247	-0.200	-0.200	0.000	0.000	0.000	0.000
89	B	89	LEU	0	-0.002	0.001	13.726	-0.085	-0.085	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.871	0.932	17.490	-0.250	-0.250	0.000	0.000	0.000	0.000
91	B	91	VAL	0	0.029	0.001	19.040	-0.017	-0.017	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.747	-0.808	21.891	0.312	0.312	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.018	-0.013	23.560	-0.026	-0.026	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.030	0.004	23.502	0.032	0.032	0.000	0.000	0.000	0.000
95	B	95	ASN	0	0.022	0.017	20.183	-0.048	-0.048	0.000	0.000	0.000	0.000
96	B	96	PRO	0	0.024	0.008	23.507	-0.004	-0.004	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.802	0.906	22.474	-0.471	-0.471	0.000	0.000	0.000	0.000
98	B	98	THR	0	0.017	0.026	22.838	0.059	0.059	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.001	0.021	22.134	-0.040	-0.040	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.867	0.923	25.131	-0.397	-0.397	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.084	-0.062	21.946	0.059	0.059	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.899	0.947	22.727	-0.526	-0.526	0.000	0.000	0.000	0.000
103	B	103	PHE	0	0.003	0.010	18.569	0.083	0.083	0.000	0.000	0.000	0.000
104	B	104	VAL	0	-0.005	0.006	19.760	-0.070	-0.070	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.857	0.919	14.026	-0.385	-0.385	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.028	0.000	15.926	-0.068	-0.068	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.089	0.034	19.298	-0.016	-0.016	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.045	0.025	18.752	0.097	0.097	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.030	0.003	18.985	-0.079	-0.079	0.000	0.000	0.000	0.000
110	B	110	GLN	0	-0.039	-0.003	19.873	-0.066	-0.066	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.033	-0.042	17.568	0.104	0.104	0.000	0.000	0.000	0.000
112	B	112	PHE	0	0.026	0.008	11.636	-0.085	-0.085	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.030	0.022	15.305	0.058	0.058	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.005	0.006	8.996	-0.016	-0.016	0.000	0.000	0.000	0.000
115	B	115	LEU	0	-0.019	-0.001	12.280	-0.133	-0.133	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.069	0.055	8.648	0.178	0.178	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.043	-0.001	8.701	-0.656	-0.656	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.030	-0.005	5.187	0.945	0.945	0.000	0.000	0.000	0.000
119	B	119	ASN	0	0.019	0.020	8.033	-0.129	-0.129	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.095	0.063	9.363	-0.186	-0.186	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.020	0.002	11.272	-0.127	-0.127	0.000	0.000	0.000	0.000
122	B	122	PRO	0	-0.014	-0.024	12.107	0.173	0.173	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.065	-0.007	11.428	-0.153	-0.153	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.047	0.019	13.043	-0.187	-0.187	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.018	-0.004	13.029	0.232	0.232	0.000	0.000	0.000	0.000
126	B	126	TYR	0	-0.035	0.000	7.398	-0.407	-0.407	0.000	0.000	0.000	0.000
127	B	127	GLN	0	0.005	-0.005	14.366	0.164	0.164	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.061	-0.012	12.609	0.107	0.107	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.052	0.015	14.604	-0.117	-0.117	0.000	0.000	0.000	0.000
130	B	130	MET	0	-0.001	0.040	12.519	0.158	0.158	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.709	0.810	13.788	-0.870	-0.870	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.035	0.022	16.211	0.023	0.023	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.042	0.008	14.042	0.140	0.140	0.000	0.000	0.000	0.000
134	B	134	PHE	0	0.016	-0.002	13.607	-0.019	-0.019	0.000	0.000	0.000	0.000
135	B	135	THR	0	0.020	0.011	10.510	0.139	0.139	0.000	0.000	0.000	0.000
136	B	136	ILE	0	0.006	0.009	8.045	-0.247	-0.247	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.917	0.963	8.941	-0.353	-0.353	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.039	0.021	9.642	0.243	0.243	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.035	-0.009	7.066	0.495	0.495	0.000	0.000	0.000	0.000
147	B	147	SER	0	-0.054	-0.016	6.526	-0.356	-0.356	0.000	0.000	0.000	0.000
148	B	148	VAL	0	-0.005	-0.016	8.541	0.131	0.131	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.023	-0.017	11.248	0.184	0.184	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.027	-0.028	13.333	-0.218	-0.218	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.021	0.019	17.122	0.003	0.003	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.033	-0.014	20.502	-0.009	-0.009	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.802	-0.854	23.682	0.415	0.415	0.000	0.000	0.000	0.000
154	B	154	TYR	0	0.071	0.033	27.236	-0.014	-0.014	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.836	-0.891	28.185	0.411	0.411	0.000	0.000	0.000	0.000
156	B	156	CYS	0	0.021	0.050	25.047	0.015	0.015	0.000	0.000	0.000	0.000
157	B	157	VAL	0	0.006	0.018	19.656	0.016	0.016	0.000	0.000	0.000	0.000
158	B	158	SER	0	0.002	-0.006	21.430	-0.045	-0.045	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.047	0.017	16.077	0.080	0.080	0.000	0.000	0.000	0.000
160	B	160	CYS	0	-0.014	0.003	15.723	-0.114	-0.114	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.019	0.022	6.621	-0.548	-0.548	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.014	0.024	8.913	0.000	0.000	0.000	0.000	0.000	0.000
169	B	169	THR	0	-0.024	-0.012	6.220	0.094	0.094	0.000	0.000	0.000	0.000
170	B	170	GLY	0	0.011	0.019	5.967	0.371	0.371	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.031	-0.005	6.104	0.984	0.984	0.000	0.000	0.000	0.000
173	B	173	ALA	0	0.070	0.027	5.957	-1.782	-1.782	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.012	-0.005	6.444	0.638	0.638	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.012	0.019	7.697	-0.292	-0.292	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.689	-0.811	10.078	0.776	0.776	0.000	0.000	0.000	0.000
177	B	177	LEU	0	-0.009	-0.011	12.415	-0.015	-0.015	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.792	-0.794	14.736	0.303	0.303	0.000	0.000	0.000	0.000
179	B	179	GLY	0	0.023	0.018	10.731	-0.090	-0.090	0.000	0.000	0.000	0.000
180	B	180	ASN	0	-0.014	-0.014	10.705	-0.201	-0.201	0.000	0.000	0.000	0.000
182	B	182	TYR	0	-0.071	-0.020	10.386	-0.129	-0.129	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.082	0.037	11.072	0.115	0.115	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.008	0.010	11.861	-0.040	-0.040	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.034	0.003	6.709	-0.119	-0.119	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.012	0.021	5.821	0.102	0.102	0.000	0.000	0.000	0.000
191	B	191	ALA	0	0.005	-0.002	7.076	-0.242	-0.242	0.000	0.000	0.000	0.000
193	B	193	ALA	0	0.016	0.004	7.695	-0.436	-0.436	0.000	0.000	0.000	0.000
194	B	194	ALA	0	-0.008	0.012	9.846	0.176	0.176	0.000	0.000	0.000	0.000
195	B	195	GLY	0	0.026	0.028	11.857	-0.133	-0.133	0.000	0.000	0.000	0.000
196	B	196	THR	0	0.015	0.010	15.661	0.052	0.052	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.745	-0.820	16.684	0.578	0.578	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.010	-0.013	18.597	-0.059	-0.059	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.028	-0.017	20.943	0.082	0.082	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.026	0.004	18.842	-0.031	-0.031	0.000	0.000	0.000	0.000
201	B	201	THR	0	-0.003	-0.034	23.419	0.008	0.008	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.016	0.011	25.528	-0.009	-0.009	0.000	0.000	0.000	0.000
203	B	203	ASN	0	0.006	-0.020	21.578	-0.036	-0.036	0.000	0.000	0.000	0.000
204	B	204	VAL	0	-0.012	0.017	25.620	-0.003	-0.003	0.000	0.000	0.000	0.000
205	B	205	LEU	0	0.003	0.002	27.433	-0.016	-0.016	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.020	0.019	27.414	-0.013	-0.013	0.000	0.000	0.000	0.000
207	B	207	TRP	0	-0.031	-0.019	26.615	-0.011	-0.011	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.020	0.009	28.823	-0.016	-0.016	0.000	0.000	0.000	0.000
209	B	209	TYR	0	-0.002	-0.029	32.266	-0.011	-0.011	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.012	0.004	30.019	-0.009	-0.009	0.000	0.000	0.000	0.000
211	B	211	ALA	0	-0.006	0.009	32.078	-0.009	-0.009	0.000	0.000	0.000	0.000
212	B	212	VAL	0	0.017	0.008	33.829	-0.013	-0.013	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.008	0.014	33.874	-0.013	-0.013	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.064	-0.036	32.935	-0.009	-0.009	0.000	0.000	0.000	0.000
215	B	215	GLY	0	-0.028	0.004	36.671	-0.009	-0.009	0.000	0.000	0.000	0.000
216	B	216	ASP	-1	-0.829	-0.877	35.063	0.161	0.161	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.887	0.905	36.787	-0.131	-0.131	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.080	-0.047	35.402	-0.012	-0.012	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.038	0.027	35.526	-0.009	-0.009	0.000	0.000	0.000	0.000
220	B	220	LEU	0	-0.001	0.007	38.752	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	221	ASN	0	0.001	-0.003	40.696	-0.004	-0.004	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.857	0.938	43.253	-0.075	-0.075	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.021	-0.001	43.208	-0.006	-0.006	0.000	0.000	0.000	0.000
224	B	224	THR	0	0.050	0.007	42.495	0.008	0.008	0.000	0.000	0.000	0.000
225	B	225	THR	0	0.000	0.010	38.658	-0.011	-0.011	0.000	0.000	0.000	0.000
226	B	226	THR	0	0.020	0.016	41.413	0.009	0.009	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.050	0.014	34.616	0.001	0.001	0.000	0.000	0.000	0.000
228	B	228	ASN	0	-0.001	-0.003	36.564	0.006	0.006	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.715	-0.798	37.529	0.061	0.061	0.000	0.000	0.000	0.000
230	B	230	PHE	0	-0.028	0.009	32.202	-0.005	-0.005	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.041	0.016	33.097	0.009	0.009	0.000	0.000	0.000	0.000
232	B	232	LEU	0	0.006	0.003	33.176	-0.004	-0.004	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.024	0.004	34.980	-0.014	-0.014	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.023	0.009	30.763	-0.007	-0.007	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.023	0.012	29.044	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.871	0.942	29.064	-0.031	-0.031	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.003	0.004	29.886	-0.016	-0.016	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.019	0.004	24.249	0.006	0.006	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.004	-0.005	25.245	0.036	0.036	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.774	-0.781	23.541	0.230	0.230	0.000	0.000	0.000	0.000
241	B	241	PRO	0	0.005	0.030	26.679	-0.006	-0.006	0.000	0.000	0.000	0.000
242	B	242	LEU	0	-0.011	-0.002	28.565	0.031	0.031	0.000	0.000	0.000	0.000
243	B	243	THR	0	0.024	0.005	28.450	-0.028	-0.028	0.000	0.000	0.000	0.000
244	B	244	GLN	0	0.045	0.028	31.401	-0.006	-0.006	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.769	-0.829	30.168	0.254	0.254	0.000	0.000	0.000	0.000
246	B	246	HIS	0	-0.010	-0.004	25.792	-0.014	-0.014	0.000	0.000	0.000	0.000
247	B	247	VAL	0	0.044	0.022	30.535	0.006	0.006	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.745	-0.790	33.468	0.207	0.207	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.014	0.008	27.458	0.002	0.002	0.000	0.000	0.000	0.000
250	B	250	LEU	0	0.023	0.024	30.397	0.016	0.016	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.037	0.045	32.967	-0.011	-0.011	0.000	0.000	0.000	0.000
252	B	252	PRO	0	0.050	0.026	34.076	-0.012	-0.012	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.023	0.033	30.698	-0.008	-0.008	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.020	-0.008	35.322	-0.016	-0.016	0.000	0.000	0.000	0.000
255	B	255	ALA	0	-0.010	0.011	38.029	-0.013	-0.013	0.000	0.000	0.000	0.000
256	B	256	GLN	0	0.025	0.025	35.944	0.001	0.001	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.061	-0.052	37.181	-0.011	-0.011	0.000	0.000	0.000	0.000
258	B	258	GLY	0	0.018	0.031	40.116	-0.009	-0.009	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.018	0.013	39.470	-0.011	-0.011	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.047	0.052	39.581	0.013	0.013	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.032	0.010	35.010	0.001	0.001	0.000	0.000	0.000	0.000
262	B	262	LEU	0	0.003	-0.002	37.099	0.002	0.002	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.738	-0.807	39.270	0.111	0.111	0.000	0.000	0.000	0.000
264	B	264	MET	0	-0.005	0.025	34.704	-0.008	-0.008	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.077	-0.034	35.196	0.005	0.005	0.000	0.000	0.000	0.000
266	B	266	ALA	0	0.023	0.016	36.242	-0.007	-0.007	0.000	0.000	0.000	0.000
267	B	267	SER	0	0.006	0.012	37.382	-0.011	-0.011	0.000	0.000	0.000	0.000
268	B	268	LEU	0	0.022	0.009	30.285	-0.005	-0.005	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.842	0.907	34.400	-0.082	-0.082	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.801	-0.848	36.210	0.075	0.075	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.022	-0.004	33.322	-0.007	-0.007	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.046	-0.011	30.215	-0.008	-0.008	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.033	-0.002	33.881	-0.009	-0.009	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.017	-0.004	37.266	-0.009	-0.009	0.000	0.000	0.000	0.000
275	B	275	GLY	0	0.053	0.052	34.267	-0.008	-0.008	0.000	0.000	0.000	0.000
276	B	276	MET	0	-0.004	-0.009	30.923	0.006	0.006	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.055	-0.025	34.953	-0.005	-0.005	0.000	0.000	0.000	0.000
278	B	278	GLY	0	-0.005	0.004	36.433	-0.001	-0.001	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.911	0.976	36.467	-0.093	-0.093	0.000	0.000	0.000	0.000
280	B	280	THR	0	0.005	-0.002	32.120	-0.004	-0.004	0.000	0.000	0.000	0.000
281	B	281	ILE	0	-0.006	0.010	31.675	-0.006	-0.006	0.000	0.000	0.000	0.000
282	B	282	LEU	0	-0.012	-0.006	29.527	0.016	0.016	0.000	0.000	0.000	0.000
283	B	283	GLY	0	0.058	0.040	29.845	0.021	0.021	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.036	-0.010	26.785	-0.016	-0.016	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.054	0.019	28.867	-0.008	-0.008	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.039	-0.011	23.656	-0.021	-0.021	0.000	0.000	0.000	0.000
287	B	287	LEU	0	0.014	0.014	27.174	0.024	0.024	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.692	-0.786	20.976	0.558	0.558	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.766	-0.807	20.500	0.496	0.496	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.677	-0.777	16.145	1.131	1.131	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.049	-0.024	20.342	0.078	0.078	0.000	0.000	0.000	0.000
292	B	292	THR	0	0.043	0.016	21.891	-0.058	-0.058	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.024	-0.013	24.502	-0.004	-0.004	0.000	0.000	0.000	0.000
294	B	294	PHE	0	0.045	0.022	25.665	-0.019	-0.019	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.767	-0.808	22.216	0.692	0.692	0.000	0.000	0.000	0.000
296	B	296	VAL	0	0.014	0.025	25.305	-0.004	-0.004	0.000	0.000	0.000	0.000
297	B	297	VAL	0	0.070	0.036	28.365	-0.011	-0.011	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.868	0.944	21.984	-0.668	-0.668	0.000	0.000	0.000	0.000
299	B	299	GLN	0	-0.065	-0.039	25.012	-0.029	-0.029	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.036	-0.020	28.734	-0.020	-0.020	0.000	0.000	0.000	0.000
301	B	301	SER	0	-0.028	-0.023	31.900	-0.022	-0.022	0.000	0.000	0.000	0.000
302	B	302	GLY	0	0.019	0.029	31.428	-0.010	-0.010	0.000	0.000	0.000	0.000
303	B	303	VAL	0	-0.005	0.015	29.297	-0.003	-0.003	0.000	0.000	0.000	0.000
304	B	304	THR	0	-0.034	-0.004	29.100	0.029	0.029	0.000	0.000	0.000	0.000
305	B	305	PHE	0	-0.027	-0.010	26.452	0.005	0.005	0.000	0.000	0.000	0.000
307	B	501	HOH	0	-0.001	-0.005	27.676	0.003	0.003	0.000	0.000	0.000	0.000
308	B	502	HOH	0	-0.035	-0.037	16.586	-0.012	-0.012	0.000	0.000	0.000	0.000
309	B	503	HOH	0	0.014	0.006	27.854	0.018	0.018	0.000	0.000	0.000	0.000
310	B	504	HOH	0	-0.040	-0.032	16.049	0.035	0.035	0.000	0.000	0.000	0.000
311	B	505	HOH	0	-0.006	-0.012	20.500	0.038	0.038	0.000	0.000	0.000	0.000
312	B	506	HOH	0	-0.054	-0.055	34.031	-0.007	-0.007	0.000	0.000	0.000	0.000
313	B	507	HOH	0	0.043	0.028	53.750	0.001	0.001	0.000	0.000	0.000	0.000
314	B	508	HOH	0	-0.027	-0.038	39.018	-0.001	-0.001	0.000	0.000	0.000	0.000
315	B	509	HOH	0	0.004	-0.011	27.063	-0.004	-0.004	0.000	0.000	0.000	0.000
316	B	510	HOH	0	-0.002	-0.011	8.578	-0.051	-0.051	0.000	0.000	0.000	0.000
317	B	511	HOH	0	-0.015	-0.008	20.848	0.003	0.003	0.000	0.000	0.000	0.000
318	B	512	HOH	0	-0.042	-0.031	11.046	0.078	0.078	0.000	0.000	0.000	0.000
319	B	513	HOH	0	-0.032	-0.039	37.166	0.001	0.001	0.000	0.000	0.000	0.000
320	B	514	HOH	0	-0.016	-0.009	24.625	0.011	0.011	0.000	0.000	0.000	0.000
321	B	515	HOH	0	-0.019	-0.032	24.515	0.001	0.001	0.000	0.000	0.000	0.000
322	B	516	HOH	0	0.011	0.003	26.834	-0.011	-0.011	0.000	0.000	0.000	0.000
323	B	517	HOH	0	-0.005	-0.015	10.786	0.042	0.042	0.000	0.000	0.000	0.000
324	B	518	HOH	0	-0.028	-0.035	43.546	0.004	0.004	0.000	0.000	0.000	0.000
325	B	519	HOH	0	0.001	-0.014	19.786	0.005	0.005	0.000	0.000	0.000	0.000
326	B	520	HOH	0	-0.007	-0.006	21.628	-0.029	-0.029	0.000	0.000	0.000	0.000
327	B	521	HOH	0	0.012	-0.004	37.447	0.003	0.003	0.000	0.000	0.000	0.000
329	B	523	HOH	0	-0.039	-0.048	16.932	-0.027	-0.027	0.000	0.000	0.000	0.000
330	B	524	HOH	0	-0.017	-0.023	37.426	-0.006	-0.006	0.000	0.000	0.000	0.000
331	B	525	HOH	0	0.018	0.004	25.246	-0.014	-0.014	0.000	0.000	0.000	0.000
332	B	526	HOH	0	-0.031	-0.024	21.854	-0.009	-0.009	0.000	0.000	0.000	0.000
333	B	527	HOH	0	-0.010	-0.013	18.218	0.014	0.014	0.000	0.000	0.000	0.000
334	B	528	HOH	0	-0.023	-0.012	12.568	0.026	0.026	0.000	0.000	0.000	0.000
335	B	529	HOH	0	-0.040	-0.028	32.541	-0.004	-0.004	0.000	0.000	0.000	0.000
336	B	530	HOH	0	-0.019	-0.023	10.933	0.046	0.046	0.000	0.000	0.000	0.000
337	B	531	HOH	0	-0.008	-0.008	30.742	0.007	0.007	0.000	0.000	0.000	0.000
338	B	532	HOH	0	-0.007	-0.003	25.550	0.016	0.016	0.000	0.000	0.000	0.000
339	B	533	HOH	0	0.012	0.015	8.113	0.220	0.220	0.000	0.000	0.000	0.000
340	B	534	HOH	0	-0.014	-0.030	11.492	0.020	0.020	0.000	0.000	0.000	0.000
341	B	535	HOH	0	-0.014	-0.021	16.054	-0.003	-0.003	0.000	0.000	0.000	0.000
342	B	536	HOH	0	-0.008	-0.012	17.727	-0.004	-0.004	0.000	0.000	0.000	0.000
343	B	537	HOH	0	-0.029	-0.048	13.603	0.101	0.101	0.000	0.000	0.000	0.000
344	B	538	HOH	0	-0.037	-0.040	21.555	-0.003	-0.003	0.000	0.000	0.000	0.000
345	B	539	HOH	0	-0.020	-0.015	26.371	0.002	0.002	0.000	0.000	0.000	0.000
346	B	540	HOH	0	0.001	-0.010	5.638	-0.110	-0.110	0.000	0.000	0.000	0.000
347	B	541	HOH	0	-0.052	-0.052	36.200	-0.003	-0.003	0.000	0.000	0.000	0.000
348	B	542	HOH	0	0.000	-0.003	9.906	-0.061	-0.061	0.000	0.000	0.000	0.000
349	B	543	HOH	0	-0.040	-0.033	27.013	0.004	0.004	0.000	0.000	0.000	0.000
350	B	544	HOH	0	-0.005	-0.012	19.808	-0.023	-0.023	0.000	0.000	0.000	0.000
351	B	545	HOH	0	-0.005	-0.020	39.200	-0.003	-0.003	0.000	0.000	0.000	0.000
352	B	546	HOH	0	-0.011	-0.026	24.655	0.015	0.015	0.000	0.000	0.000	0.000
353	B	547	HOH	0	-0.013	-0.018	18.796	0.009	0.009	0.000	0.000	0.000	0.000
354	B	548	HOH	0	0.018	-0.004	23.271	0.011	0.011	0.000	0.000	0.000	0.000
355	B	549	HOH	0	-0.001	-0.028	15.596	0.050	0.050	0.000	0.000	0.000	0.000
356	B	550	HOH	0	-0.020	-0.023	28.704	0.007	0.007	0.000	0.000	0.000	0.000
357	B	551	HOH	0	0.011	-0.003	19.615	0.002	0.002	0.000	0.000	0.000	0.000
358	B	552	HOH	0	0.004	-0.004	7.262	0.063	0.063	0.000	0.000	0.000	0.000
359	B	553	HOH	0	-0.052	-0.052	25.594	-0.009	-0.009	0.000	0.000	0.000	0.000
361	B	555	HOH	0	0.008	0.003	7.375	-0.053	-0.053	0.000	0.000	0.000	0.000
362	B	556	HOH	0	-0.020	-0.021	24.168	-0.024	-0.024	0.000	0.000	0.000	0.000
363	B	557	HOH	0	-0.039	-0.038	11.734	-0.016	-0.016	0.000	0.000	0.000	0.000
364	B	558	HOH	0	-0.021	-0.026	42.302	0.002	0.002	0.000	0.000	0.000	0.000
365	B	559	HOH	0	-0.030	-0.020	39.110	-0.001	-0.001	0.000	0.000	0.000	0.000
366	B	560	HOH	0	-0.005	-0.011	16.534	-0.003	-0.003	0.000	0.000	0.000	0.000
367	B	561	HOH	0	-0.023	-0.010	45.069	0.001	0.001	0.000	0.000	0.000	0.000
368	B	562	HOH	0	-0.016	-0.015	44.071	-0.001	-0.001	0.000	0.000	0.000	0.000
369	B	563	HOH	0	-0.028	-0.025	21.197	-0.016	-0.016	0.000	0.000	0.000	0.000
370	B	564	HOH	0	-0.006	-0.022	32.172	-0.008	-0.008	0.000	0.000	0.000	0.000
371	B	565	HOH	0	0.005	-0.009	40.181	-0.004	-0.004	0.000	0.000	0.000	0.000
372	B	566	HOH	0	0.001	-0.001	7.434	-0.035	-0.035	0.000	0.000	0.000	0.000
373	B	567	HOH	0	-0.017	-0.018	27.650	0.011	0.011	0.000	0.000	0.000	0.000
375	B	569	HOH	0	-0.015	-0.015	9.890	-0.016	-0.016	0.000	0.000	0.000	0.000
376	B	570	HOH	0	-0.004	-0.004	21.288	-0.019	-0.019	0.000	0.000	0.000	0.000
377	B	571	HOH	0	-0.008	-0.014	22.842	0.006	0.006	0.000	0.000	0.000	0.000
379	B	573	HOH	0	-0.013	-0.007	21.769	0.001	0.001	0.000	0.000	0.000	0.000
381	B	575	HOH	0	-0.011	-0.030	17.321	0.026	0.026	0.000	0.000	0.000	0.000
382	B	576	HOH	0	0.003	-0.010	16.782	0.018	0.018	0.000	0.000	0.000	0.000
383	B	577	HOH	0	-0.016	-0.012	18.029	-0.016	-0.016	0.000	0.000	0.000	0.000
384	B	578	HOH	0	-0.048	-0.038	8.458	-0.055	-0.055	0.000	0.000	0.000	0.000
385	B	579	HOH	0	0.002	-0.005	37.465	-0.005	-0.005	0.000	0.000	0.000	0.000
387	B	581	HOH	0	-0.026	-0.035	26.318	-0.011	-0.011	0.000	0.000	0.000	0.000
388	B	582	HOH	0	-0.003	-0.007	24.380	-0.008	-0.008	0.000	0.000	0.000	0.000
389	B	583	HOH	0	-0.020	-0.018	20.077	0.029	0.029	0.000	0.000	0.000	0.000
390	B	584	HOH	0	-0.026	-0.032	10.191	0.196	0.196	0.000	0.000	0.000	0.000
391	B	585	HOH	0	0.009	-0.011	25.247	-0.010	-0.010	0.000	0.000	0.000	0.000
392	B	586	HOH	0	-0.016	-0.011	17.532	0.015	0.015	0.000	0.000	0.000	0.000
393	B	587	HOH	0	0.008	-0.002	28.246	0.008	0.008	0.000	0.000	0.000	0.000
394	B	588	HOH	0	-0.035	-0.024	34.433	0.003	0.003	0.000	0.000	0.000	0.000
395	B	589	HOH	0	0.014	0.004	23.988	-0.008	-0.008	0.000	0.000	0.000	0.000
396	B	590	HOH	0	0.043	0.029	36.117	0.004	0.004	0.000	0.000	0.000	0.000
397	B	591	HOH	0	0.027	0.020	27.754	-0.002	-0.002	0.000	0.000	0.000	0.000
398	B	592	HOH	0	-0.050	-0.038	27.537	-0.009	-0.009	0.000	0.000	0.000	0.000
399	B	593	HOH	0	-0.046	-0.045	33.284	0.006	0.006	0.000	0.000	0.000	0.000
400	B	594	HOH	0	-0.033	-0.033	43.225	0.003	0.003	0.000	0.000	0.000	0.000
401	B	595	HOH	0	-0.018	-0.026	24.454	-0.012	-0.012	0.000	0.000	0.000	0.000
402	B	596	HOH	0	-0.010	-0.015	22.037	-0.020	-0.020	0.000	0.000	0.000	0.000
403	B	597	HOH	0	-0.061	-0.041	20.293	-0.028	-0.028	0.000	0.000	0.000	0.000
404	B	598	HOH	0	-0.003	0.000	15.816	0.014	0.014	0.000	0.000	0.000	0.000
405	B	599	HOH	0	-0.038	-0.035	35.551	-0.004	-0.004	0.000	0.000	0.000	0.000
406	B	600	HOH	0	-0.017	-0.015	44.072	0.000	0.000	0.000	0.000	0.000	0.000
407	B	601	HOH	0	-0.019	-0.030	14.022	-0.057	-0.057	0.000	0.000	0.000	0.000
408	B	602	HOH	0	-0.016	-0.022	18.371	0.002	0.002	0.000	0.000	0.000	0.000
409	B	603	HOH	0	-0.022	-0.016	43.320	0.001	0.001	0.000	0.000	0.000	0.000
410	B	604	HOH	0	-0.003	-0.005	15.301	-0.028	-0.028	0.000	0.000	0.000	0.000
411	B	605	HOH	0	-0.011	-0.006	26.773	0.005	0.005	0.000	0.000	0.000	0.000
412	B	606	HOH	0	-0.031	-0.024	27.200	0.006	0.006	0.000	0.000	0.000	0.000
413	B	607	HOH	0	-0.022	-0.012	21.411	-0.013	-0.013	0.000	0.000	0.000	0.000
414	B	608	HOH	0	0.023	0.001	9.485	-0.058	-0.058	0.000	0.000	0.000	0.000
415	B	609	HOH	0	-0.039	-0.027	20.128	-0.011	-0.011	0.000	0.000	0.000	0.000
416	B	610	HOH	0	-0.006	-0.005	12.113	-0.067	-0.067	0.000	0.000	0.000	0.000
417	B	611	HOH	0	-0.039	-0.019	18.977	0.000	0.000	0.000	0.000	0.000	0.000
418	B	612	HOH	0	-0.002	-0.008	32.132	-0.008	-0.008	0.000	0.000	0.000	0.000
419	B	613	HOH	0	-0.010	-0.002	13.019	0.051	0.051	0.000	0.000	0.000	0.000
420	B	614	HOH	0	0.014	0.013	42.125	-0.003	-0.003	0.000	0.000	0.000	0.000
421	B	615	HOH	0	-0.049	-0.042	22.393	-0.019	-0.019	0.000	0.000	0.000	0.000
422	B	616	HOH	0	-0.009	-0.010	42.897	-0.003	-0.003	0.000	0.000	0.000	0.000
423	B	617	HOH	0	0.019	-0.004	19.687	0.010	0.010	0.000	0.000	0.000	0.000
424	B	618	HOH	0	-0.028	-0.042	24.496	0.023	0.023	0.000	0.000	0.000	0.000
425	B	619	HOH	0	-0.018	-0.019	45.011	-0.002	-0.002	0.000	0.000	0.000	0.000
426	B	620	HOH	0	-0.001	-0.005	12.287	0.028	0.028	0.000	0.000	0.000	0.000
427	B	621	HOH	0	-0.031	-0.029	26.377	-0.008	-0.008	0.000	0.000	0.000	0.000
428	B	622	HOH	0	-0.005	0.000	13.183	-0.099	-0.099	0.000	0.000	0.000	0.000
429	B	623	HOH	0	-0.033	-0.035	20.335	0.000	0.000	0.000	0.000	0.000	0.000
430	B	624	HOH	0	-0.024	-0.022	20.605	0.003	0.003	0.000	0.000	0.000	0.000
431	B	625	HOH	0	-0.023	-0.024	36.643	-0.004	-0.004	0.000	0.000	0.000	0.000
432	B	626	HOH	0	-0.027	-0.029	17.025	0.013	0.013	0.000	0.000	0.000	0.000
433	B	627	HOH	0	-0.050	-0.049	27.188	0.001	0.001	0.000	0.000	0.000	0.000
434	B	628	HOH	0	-0.042	-0.026	30.133	-0.003	-0.003	0.000	0.000	0.000	0.000
435	B	629	HOH	0	-0.025	-0.035	33.324	-0.005	-0.005	0.000	0.000	0.000	0.000
436	B	630	HOH	0	0.010	0.009	19.482	0.001	0.001	0.000	0.000	0.000	0.000
437	B	631	HOH	0	-0.051	-0.035	18.612	0.053	0.053	0.000	0.000	0.000	0.000
438	B	632	HOH	0	0.002	-0.003	23.157	-0.009	-0.009	0.000	0.000	0.000	0.000
439	B	633	HOH	0	-0.033	-0.028	37.997	-0.003	-0.003	0.000	0.000	0.000	0.000
440	B	634	HOH	0	0.017	0.004	20.533	0.001	0.001	0.000	0.000	0.000	0.000
441	B	635	HOH	0	-0.020	-0.015	11.613	-0.026	-0.026	0.000	0.000	0.000	0.000
442	B	636	HOH	0	-0.021	-0.025	16.148	-0.029	-0.029	0.000	0.000	0.000	0.000
443	B	637	HOH	0	-0.021	-0.023	40.265	-0.001	-0.001	0.000	0.000	0.000	0.000
444	B	638	HOH	0	0.000	-0.020	43.400	0.003	0.003	0.000	0.000	0.000	0.000
445	B	639	HOH	0	-0.010	-0.017	14.313	-0.025	-0.025	0.000	0.000	0.000	0.000
446	B	640	HOH	0	-0.012	-0.011	16.558	-0.005	-0.005	0.000	0.000	0.000	0.000
447	B	641	HOH	0	-0.048	-0.043	35.921	-0.001	-0.001	0.000	0.000	0.000	0.000
448	B	642	HOH	0	-0.041	-0.032	20.254	-0.013	-0.013	0.000	0.000	0.000	0.000
449	B	643	HOH	0	-0.018	-0.019	9.738	0.032	0.032	0.000	0.000	0.000	0.000
451	B	645	HOH	0	-0.038	-0.029	12.697	-0.002	-0.002	0.000	0.000	0.000	0.000
453	B	647	HOH	0	-0.036	-0.042	27.237	0.005	0.005	0.000	0.000	0.000	0.000
454	B	648	HOH	0	-0.014	-0.024	7.008	-0.023	-0.023	0.000	0.000	0.000	0.000
455	B	649	HOH	0	-0.021	-0.023	13.628	-0.038	-0.038	0.000	0.000	0.000	0.000
456	B	650	HOH	0	0.010	-0.001	24.026	0.020	0.020	0.000	0.000	0.000	0.000
457	B	651	HOH	0	-0.045	-0.038	22.608	-0.003	-0.003	0.000	0.000	0.000	0.000
458	B	652	HOH	0	0.010	-0.002	15.329	-0.006	-0.006	0.000	0.000	0.000	0.000
459	B	653	HOH	0	-0.022	-0.020	38.388	-0.006	-0.006	0.000	0.000	0.000	0.000
460	B	654	HOH	0	-0.004	-0.001	31.084	-0.001	-0.001	0.000	0.000	0.000	0.000
461	B	655	HOH	0	-0.022	-0.018	23.656	-0.006	-0.006	0.000	0.000	0.000	0.000
462	B	656	HOH	0	0.017	0.000	19.202	-0.033	-0.033	0.000	0.000	0.000	0.000
463	B	657	HOH	0	-0.017	-0.012	43.018	-0.004	-0.004	0.000	0.000	0.000	0.000
464	B	658	HOH	0	-0.018	-0.012	24.887	-0.001	-0.001	0.000	0.000	0.000	0.000
465	B	659	HOH	0	-0.013	-0.022	26.895	-0.009	-0.009	0.000	0.000	0.000	0.000
466	B	660	HOH	0	-0.012	-0.014	22.114	0.005	0.005	0.000	0.000	0.000	0.000
467	B	661	HOH	0	0.012	0.004	39.627	-0.004	-0.004	0.000	0.000	0.000	0.000
468	B	662	HOH	0	0.042	0.026	24.608	-0.018	-0.018	0.000	0.000	0.000	0.000
469	B	663	HOH	0	-0.033	-0.030	5.934	-0.206	-0.206	0.000	0.000	0.000	0.000
470	B	664	HOH	0	-0.011	-0.017	35.583	0.004	0.004	0.000	0.000	0.000	0.000
471	B	665	HOH	0	-0.017	-0.013	23.749	-0.002	-0.002	0.000	0.000	0.000	0.000
473	B	667	HOH	0	-0.015	-0.015	11.261	0.038	0.038	0.000	0.000	0.000	0.000
474	B	668	HOH	0	0.008	-0.003	24.565	0.025	0.025	0.000	0.000	0.000	0.000
475	B	669	HOH	0	0.011	-0.009	5.916	-0.028	-0.028	0.000	0.000	0.000	0.000
476	B	670	HOH	0	0.018	-0.007	8.188	-0.024	-0.024	0.000	0.000	0.000	0.000
477	B	671	HOH	0	-0.015	-0.011	39.556	-0.004	-0.004	0.000	0.000	0.000	0.000
478	B	672	HOH	0	-0.005	-0.001	14.220	-0.002	-0.002	0.000	0.000	0.000	0.000
479	B	673	HOH	0	0.041	0.026	46.264	0.003	0.003	0.000	0.000	0.000	0.000
480	B	674	HOH	0	-0.011	-0.021	18.792	0.013	0.013	0.000	0.000	0.000	0.000
481	B	675	HOH	0	0.019	0.009	29.931	0.013	0.013	0.000	0.000	0.000	0.000
482	B	676	HOH	0	-0.029	-0.025	31.545	-0.008	-0.008	0.000	0.000	0.000	0.000
483	B	677	HOH	0	0.012	-0.002	40.070	-0.001	-0.001	0.000	0.000	0.000	0.000
484	B	678	HOH	0	-0.022	-0.017	28.537	0.014	0.014	0.000	0.000	0.000	0.000
485	B	679	HOH	0	-0.006	-0.011	16.095	-0.022	-0.022	0.000	0.000	0.000	0.000
486	B	680	HOH	0	-0.002	0.000	19.022	-0.018	-0.018	0.000	0.000	0.000	0.000
487	B	681	HOH	0	-0.006	-0.007	41.773	-0.001	-0.001	0.000	0.000	0.000	0.000
488	B	682	HOH	0	-0.020	-0.021	17.090	-0.031	-0.031	0.000	0.000	0.000	0.000
489	B	683	HOH	0	-0.029	-0.023	13.287	-0.034	-0.034	0.000	0.000	0.000	0.000
490	B	684	HOH	0	-0.038	-0.055	20.482	-0.022	-0.022	0.000	0.000	0.000	0.000
491	B	685	HOH	0	-0.012	-0.023	9.516	-0.105	-0.105	0.000	0.000	0.000	0.000
492	B	686	HOH	0	-0.053	-0.044	10.271	-0.060	-0.060	0.000	0.000	0.000	0.000
493	B	687	HOH	0	0.026	0.002	21.718	0.017	0.017	0.000	0.000	0.000	0.000
494	B	688	HOH	0	0.010	-0.011	31.336	-0.003	-0.003	0.000	0.000	0.000	0.000
495	B	689	HOH	0	-0.003	-0.012	24.393	-0.003	-0.003	0.000	0.000	0.000	0.000
496	B	690	HOH	0	0.030	0.014	40.784	-0.001	-0.001	0.000	0.000	0.000	0.000
497	B	691	HOH	0	-0.001	-0.004	21.682	0.011	0.011	0.000	0.000	0.000	0.000
498	B	692	HOH	0	0.020	0.010	23.760	0.009	0.009	0.000	0.000	0.000	0.000
499	B	693	HOH	0	-0.016	-0.006	13.092	-0.055	-0.055	0.000	0.000	0.000	0.000
500	B	694	HOH	0	-0.010	-0.017	27.400	0.009	0.009	0.000	0.000	0.000	0.000
501	B	695	HOH	0	-0.012	-0.021	40.707	0.001	0.001	0.000	0.000	0.000	0.000
502	B	696	HOH	0	0.014	0.000	22.621	0.013	0.013	0.000	0.000	0.000	0.000
503	B	697	HOH	0	0.017	-0.006	9.630	-0.050	-0.050	0.000	0.000	0.000	0.000
504	B	698	HOH	0	-0.029	-0.028	19.601	-0.016	-0.016	0.000	0.000	0.000	0.000
505	B	699	HOH	0	0.002	-0.013	26.625	-0.003	-0.003	0.000	0.000	0.000	0.000
506	B	700	HOH	0	-0.002	-0.013	7.326	0.477	0.477	0.000	0.000	0.000	0.000
507	B	701	HOH	0	-0.030	-0.029	29.258	-0.001	-0.001	0.000	0.000	0.000	0.000
508	B	702	HOH	0	-0.042	-0.032	35.767	-0.004	-0.004	0.000	0.000	0.000	0.000
509	B	703	HOH	0	0.012	-0.002	21.388	0.012	0.012	0.000	0.000	0.000	0.000
510	B	704	HOH	0	-0.026	-0.023	20.296	0.008	0.008	0.000	0.000	0.000	0.000
511	B	705	HOH	0	0.020	0.016	40.824	-0.004	-0.004	0.000	0.000	0.000	0.000
512	B	706	HOH	0	-0.018	-0.010	24.728	-0.001	-0.001	0.000	0.000	0.000	0.000
513	B	707	HOH	0	-0.035	-0.031	11.110	-0.047	-0.047	0.000	0.000	0.000	0.000
514	B	708	HOH	0	-0.028	-0.027	22.015	-0.004	-0.004	0.000	0.000	0.000	0.000
515	B	709	HOH	0	0.008	0.001	15.872	-0.026	-0.026	0.000	0.000	0.000	0.000
516	B	710	HOH	0	-0.016	-0.006	18.581	-0.016	-0.016	0.000	0.000	0.000	0.000
517	B	711	HOH	0	-0.020	-0.026	11.233	0.005	0.005	0.000	0.000	0.000	0.000
518	B	712	HOH	0	-0.034	-0.035	29.547	0.004	0.004	0.000	0.000	0.000	0.000
519	B	713	HOH	0	-0.017	-0.015	16.522	-0.009	-0.009	0.000	0.000	0.000	0.000
520	B	714	HOH	0	0.013	0.007	19.045	-0.012	-0.012	0.000	0.000	0.000	0.000
521	B	715	HOH	0	-0.005	-0.015	5.235	0.235	0.235	0.000	0.000	0.000	0.000
522	B	716	HOH	0	-0.045	-0.040	22.474	-0.018	-0.018	0.000	0.000	0.000	0.000
523	B	717	HOH	0	-0.013	-0.006	20.916	-0.012	-0.012	0.000	0.000	0.000	0.000
524	B	718	HOH	0	0.031	0.020	10.187	-0.047	-0.047	0.000	0.000	0.000	0.000
525	B	719	HOH	0	-0.015	-0.017	10.703	0.018	0.018	0.000	0.000	0.000	0.000
526	B	720	HOH	0	-0.014	-0.009	16.492	-0.011	-0.011	0.000	0.000	0.000	0.000
527	B	721	HOH	0	0.033	0.021	20.995	0.006	0.006	0.000	0.000	0.000	0.000
528	B	722	HOH	0	-0.027	-0.028	24.328	-0.004	-0.004	0.000	0.000	0.000	0.000
529	B	723	HOH	0	-0.020	-0.020	37.965	-0.004	-0.004	0.000	0.000	0.000	0.000
530	B	724	HOH	0	-0.067	-0.052	40.481	-0.004	-0.004	0.000	0.000	0.000	0.000
531	B	725	HOH	0	-0.034	-0.028	19.517	-0.030	-0.030	0.000	0.000	0.000	0.000
532	B	726	HOH	0	-0.009	-0.025	29.502	0.009	0.009	0.000	0.000	0.000	0.000
533	B	727	HOH	0	-0.030	-0.019	17.542	-0.018	-0.018	0.000	0.000	0.000	0.000
534	B	728	HOH	0	0.023	0.007	25.498	0.009	0.009	0.000	0.000	0.000	0.000
535	B	729	HOH	0	0.045	0.029	26.555	0.003	0.003	0.000	0.000	0.000	0.000
536	B	730	HOH	0	-0.046	-0.045	7.489	-0.127	-0.127	0.000	0.000	0.000	0.000
537	B	731	HOH	0	-0.014	-0.011	16.766	-0.014	-0.014	0.000	0.000	0.000	0.000
538	B	732	HOH	0	0.003	-0.007	23.249	-0.023	-0.023	0.000	0.000	0.000	0.000
539	B	733	HOH	0	-0.013	-0.009	17.928	-0.008	-0.008	0.000	0.000	0.000	0.000
540	B	734	HOH	0	0.011	0.004	40.468	0.003	0.003	0.000	0.000	0.000	0.000
541	B	735	HOH	0	-0.013	-0.007	22.323	0.000	0.000	0.000	0.000	0.000	0.000
542	B	736	HOH	0	-0.023	-0.025	17.975	-0.026	-0.026	0.000	0.000	0.000	0.000
543	B	737	HOH	0	0.001	-0.008	17.889	0.006	0.006	0.000	0.000	0.000	0.000
544	B	738	HOH	0	0.003	-0.012	40.226	-0.005	-0.005	0.000	0.000	0.000	0.000
545	B	739	HOH	0	0.005	0.001	29.084	-0.003	-0.003	0.000	0.000	0.000	0.000
546	B	740	HOH	0	0.005	-0.004	29.483	0.003	0.003	0.000	0.000	0.000	0.000
547	B	741	HOH	0	-0.003	0.002	16.060	-0.029	-0.029	0.000	0.000	0.000	0.000
548	B	742	HOH	0	-0.043	-0.032	31.434	0.010	0.010	0.000	0.000	0.000	0.000
549	B	743	HOH	0	-0.017	-0.014	7.666	0.019	0.019	0.000	0.000	0.000	0.000
550	B	744	HOH	0	-0.032	-0.033	17.335	0.029	0.029	0.000	0.000	0.000	0.000
551	B	745	HOH	0	-0.034	-0.032	26.433	-0.002	-0.002	0.000	0.000	0.000	0.000
552	B	746	HOH	0	-0.028	-0.023	17.307	0.009	0.009	0.000	0.000	0.000	0.000
553	B	747	HOH	0	-0.012	-0.016	38.697	-0.004	-0.004	0.000	0.000	0.000	0.000
554	B	748	HOH	0	0.007	0.007	14.447	0.065	0.065	0.000	0.000	0.000	0.000
555	B	749	HOH	0	-0.009	-0.014	40.050	-0.001	-0.001	0.000	0.000	0.000	0.000
556	B	750	HOH	0	-0.027	-0.029	46.292	-0.003	-0.003	0.000	0.000	0.000	0.000
557	B	751	HOH	0	-0.007	-0.014	18.910	-0.001	-0.001	0.000	0.000	0.000	0.000
558	B	752	HOH	0	0.024	0.013	42.223	0.003	0.003	0.000	0.000	0.000	0.000
559	B	753	HOH	0	-0.039	-0.044	24.604	0.016	0.016	0.000	0.000	0.000	0.000
560	B	754	HOH	0	-0.009	-0.010	23.310	-0.004	-0.004	0.000	0.000	0.000	0.000
561	B	755	HOH	0	-0.030	-0.024	25.179	-0.004	-0.004	0.000	0.000	0.000	0.000
562	B	756	HOH	0	-0.006	-0.019	20.068	-0.016	-0.016	0.000	0.000	0.000	0.000
563	B	757	HOH	0	0.003	-0.001	42.462	0.001	0.001	0.000	0.000	0.000	0.000
564	B	758	HOH	0	0.000	-0.004	27.721	0.007	0.007	0.000	0.000	0.000	0.000
565	B	759	HOH	0	-0.025	-0.020	27.762	-0.010	-0.010	0.000	0.000	0.000	0.000
566	B	760	HOH	0	-0.022	-0.015	13.481	0.025	0.025	0.000	0.000	0.000	0.000
567	B	761	HOH	0	0.024	0.019	18.218	-0.005	-0.005	0.000	0.000	0.000	0.000
568	B	762	HOH	0	0.022	0.009	21.625	-0.029	-0.029	0.000	0.000	0.000	0.000
569	B	763	HOH	0	-0.045	-0.035	44.574	-0.001	-0.001	0.000	0.000	0.000	0.000
570	B	764	HOH	0	-0.009	-0.021	31.108	0.007	0.007	0.000	0.000	0.000	0.000
571	B	765	HOH	0	0.029	0.027	28.756	0.003	0.003	0.000	0.000	0.000	0.000
572	B	766	HOH	0	-0.015	-0.014	44.181	-0.001	-0.001	0.000	0.000	0.000	0.000
573	B	767	HOH	0	-0.016	-0.013	44.785	-0.002	-0.002	0.000	0.000	0.000	0.000
574	B	768	HOH	0	-0.013	-0.008	44.927	0.001	0.001	0.000	0.000	0.000	0.000
575	B	769	HOH	0	0.005	0.008	22.941	-0.006	-0.006	0.000	0.000	0.000	0.000
576	B	770	HOH	0	-0.030	-0.027	11.789	-0.026	-0.026	0.000	0.000	0.000	0.000
577	B	771	HOH	0	-0.027	-0.039	14.682	0.019	0.019	0.000	0.000	0.000	0.000
578	B	772	HOH	0	-0.019	-0.022	16.560	-0.003	-0.003	0.000	0.000	0.000	0.000
579	B	773	HOH	0	-0.024	-0.015	36.893	-0.007	-0.007	0.000	0.000	0.000	0.000
580	B	774	HOH	0	-0.047	-0.040	39.722	0.004	0.004	0.000	0.000	0.000	0.000
581	B	775	HOH	0	-0.002	-0.007	25.216	0.008	0.008	0.000	0.000	0.000	0.000
582	B	776	HOH	0	0.011	0.000	16.635	0.019	0.019	0.000	0.000	0.000	0.000
583	B	777	HOH	0	-0.033	-0.027	28.849	-0.003	-0.003	0.000	0.000	0.000	0.000
584	B	778	HOH	0	-0.005	-0.008	43.375	0.004	0.004	0.000	0.000	0.000	0.000
585	B	779	HOH	0	0.035	0.024	9.838	-0.112	-0.112	0.000	0.000	0.000	0.000
586	B	780	HOH	0	0.011	0.009	10.972	-0.048	-0.048	0.000	0.000	0.000	0.000
587	B	781	HOH	0	-0.010	-0.015	43.055	0.001	0.001	0.000	0.000	0.000	0.000
588	B	782	HOH	0	0.005	0.002	22.784	0.004	0.004	0.000	0.000	0.000	0.000
589	B	783	HOH	0	-0.002	0.000	21.617	-0.007	-0.007	0.000	0.000	0.000	0.000
590	B	784	HOH	0	-0.014	-0.010	42.400	0.005	0.005	0.000	0.000	0.000	0.000

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