FMO DATABASE

FMODB ID: 7G6ZK

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5684405.239842
FMO2-HF: Nuclear repulsion	5539848.366325
FMO2-HF: Total energy	-144556.873517
FMO2-MP2: Total energy	-144959.43532

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.
-129.154883	-100.587288	65.029052	-30.711881	-62.884765	0.029526

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.
-160.544	-131.84	95.026	-46.966	-76.762	-0.071

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 : -0.132 / q_NPA : -0.094

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
27	B	27	LEU	0	-0.065	-0.001	3.877	-0.019	0.433	0.004	-0.110	-0.346	0.000
41	B	41	HIS	0	0.013	-0.020	1.876	-15.066	-14.811	10.085	-3.964	-6.376	0.017
42	B	42	VAL	0	0.003	0.002	4.482	0.128	0.292	-0.001	-0.013	-0.150	0.000
44	B	44	CYS	0	-0.079	-0.021	4.283	-0.249	-0.118	0.000	-0.011	-0.119	0.000
49	B	49	MET	0	-0.073	-0.033	2.333	-2.048	-0.973	1.862	-0.461	-2.476	0.001
50	B	50	LEU	0	0.005	0.022	3.969	-0.669	-0.467	0.000	-0.020	-0.182	0.000
52	B	52	PRO	0	-0.010	0.033	4.216	0.098	0.197	-0.001	-0.007	-0.090	0.000
54	B	54	TYR	0	0.059	-0.009	3.437	-0.213	0.126	0.008	-0.072	-0.276	0.000
140	B	140	PHE	0	0.053	0.004	2.740	-2.552	-0.980	0.760	-0.788	-1.544	0.009
141	B	141	LEU	0	0.029	0.030	2.762	-6.028	-3.805	0.445	-0.953	-1.716	-0.006
142	B	142	ASN	0	0.093	0.041	2.172	-5.729	0.231	2.466	-2.877	-5.549	-0.015
143	B	143	GLY	0	0.052	0.041	3.115	1.115	1.155	0.041	0.612	-0.693	-0.001
144	B	144	SER	0	-0.008	-0.002	2.713	0.617	2.708	0.286	-0.884	-1.494	-0.005
146	B	146	GLY	0	0.034	-0.003	3.456	0.126	0.576	0.011	0.245	-0.706	0.000
163	B	163	HIS	0	-0.007	-0.007	1.752	-18.907	-23.240	13.284	-4.610	-4.341	0.045
164	B	164	HIS	0	0.007	0.002	3.231	-2.371	-1.211	0.022	-0.402	-0.781	-0.001
165	B	165	MET	0	0.017	0.008	2.004	-23.540	-17.850	10.016	-6.221	-9.486	-0.033
166	B	166	GLU	-1	-0.776	-0.843	1.948	-21.865	-19.383	13.152	-4.879	-10.755	0.013
167	B	167	LEU	0	0.031	0.030	2.404	-9.215	-6.854	1.572	-1.359	-2.573	-0.019
168	B	168	PRO	0	0.045	0.019	4.908	-1.157	-0.975	-0.001	-0.007	-0.173	0.000
172	B	172	HIS	1	0.776	0.891	2.774	-9.728	-7.466	0.645	-0.990	-1.917	0.010
181	B	181	PHE	0	-0.002	-0.014	4.476	0.032	0.150	-0.001	-0.006	-0.110	0.000
187	B	187	ASP	-1	-0.706	-0.814	2.101	-0.950	-1.057	2.736	-1.045	-1.582	0.000
188	B	188	ARG	1	0.939	0.967	2.392	0.401	-0.134	1.805	1.086	-2.356	-0.012
189	B	189	GLN	0	-0.006	0.005	2.152	-9.371	-5.621	5.833	-2.903	-6.681	-0.032
190	B	190	THR	0	-0.014	-0.018	4.010	0.115	0.489	0.004	-0.073	-0.305	0.000
192	B	192	GLN	0	0.047	0.022	4.722	0.636	0.749	-0.001	-0.002	-0.110	0.000
328	B	522	HOH	0	-0.018	-0.020	2.623	-3.870	-2.475	0.648	-0.912	-1.131	-0.014
360	B	554	HOH	0	-0.020	-0.026	3.036	0.758	1.499	0.183	-0.415	-0.510	-0.002
374	B	568	HOH	0	-0.048	-0.043	2.284	-3.094	-0.729	1.739	-2.042	-2.061	-0.020
378	B	572	HOH	0	-0.027	-0.029	4.553	0.118	0.151	-0.001	-0.001	-0.031	0.000
380	B	574	HOH	0	-0.045	-0.033	3.772	0.675	0.780	0.000	-0.029	-0.075	0.000
386	B	580	HOH	0	-0.025	-0.017	2.101	-0.507	1.368	0.918	-1.338	-1.455	-0.008
450	B	644	HOH	0	-0.007	-0.015	2.395	-0.356	0.363	0.656	-0.472	-0.903	-0.003
452	B	646	HOH	0	-0.015	-0.016	2.429	-4.659	-1.616	1.559	-2.143	-2.460	-0.014
472	B	666	HOH	0	0.021	0.006	1.643	-20.298	-30.440	24.292	-8.900	-5.249	0.019
1	B	1	SER	0	-0.037	-0.026	33.232	-0.002	-0.002	0.000	0.000	0.000	0.000
2	B	2	GLY	0	0.045	0.026	29.127	-0.006	-0.006	0.000	0.000	0.000	0.000
3	B	3	PHE	0	-0.010	0.010	26.258	0.001	0.001	0.000	0.000	0.000	0.000
4	B	4	ARG	1	0.960	0.992	23.687	-0.415	-0.415	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.838	0.908	18.169	-0.850	-0.850	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.018	0.005	21.415	-0.029	-0.029	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.053	0.029	17.857	0.032	0.032	0.000	0.000	0.000	0.000
8	B	8	PHE	0	-0.021	-0.011	19.527	-0.113	-0.113	0.000	0.000	0.000	0.000
9	B	9	PRO	0	0.022	0.004	20.247	0.043	0.043	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.034	0.006	17.942	0.018	0.018	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.029	0.030	19.446	0.031	0.031	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.887	0.931	21.230	-0.505	-0.505	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.049	0.034	15.442	-0.014	-0.014	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.758	-0.839	16.628	0.730	0.730	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.008	0.018	17.507	-0.006	-0.006	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.042	-0.008	17.139	-0.070	-0.070	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.023	0.022	10.911	0.049	0.049	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.019	0.005	13.149	-0.128	-0.128	0.000	0.000	0.000	0.000
19	B	19	GLN	0	-0.020	-0.009	10.669	0.227	0.227	0.000	0.000	0.000	0.000
20	B	20	VAL	0	0.013	-0.004	9.794	-0.178	-0.178	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.003	-0.018	9.274	0.283	0.283	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.064	-0.010	10.247	-0.169	-0.169	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.014	0.032	10.792	0.037	0.037	0.000	0.000	0.000	0.000
24	B	24	THR	0	0.009	-0.002	11.259	0.036	0.036	0.000	0.000	0.000	0.000
25	B	25	THR	0	0.012	0.043	5.276	-0.098	-0.098	0.000	0.000	0.000	0.000
26	B	26	THR	0	0.048	0.045	6.700	-0.090	-0.090	0.000	0.000	0.000	0.000
28	B	28	ASN	0	-0.036	-0.024	5.924	-0.919	-0.919	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.033	0.007	8.251	0.134	0.134	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.012	-0.005	11.246	-0.027	-0.027	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.025	-0.016	14.144	-0.065	-0.065	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.017	0.010	17.509	-0.012	-0.012	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.714	-0.808	20.477	0.403	0.403	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.780	-0.846	22.717	0.365	0.365	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.012	-0.004	18.099	-0.022	-0.022	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.001	-0.003	13.715	0.045	0.045	0.000	0.000	0.000	0.000
37	B	37	TYR	0	-0.028	-0.017	14.024	-0.055	-0.055	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.027	0.004	8.945	0.087	0.087	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.028	0.017	5.667	-0.243	-0.243	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.830	0.891	6.376	0.516	0.516	0.000	0.000	0.000	0.000
43	B	43	ILE	0	-0.007	-0.007	7.392	-0.197	-0.197	0.000	0.000	0.000	0.000
45	B	45	THR	0	0.062	0.019	6.994	0.178	0.178	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.055	-0.007	6.065	-0.129	-0.129	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.921	-0.955	6.374	-1.201	-1.201	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.780	-0.829	6.986	-0.439	-0.439	0.000	0.000	0.000	0.000
51	B	51	ASN	0	-0.053	-0.030	6.732	0.044	0.044	0.000	0.000	0.000	0.000
53	B	53	ASN	0	0.053	0.037	7.460	0.053	0.053	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.833	-0.893	10.052	-0.014	-0.014	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.867	-0.935	13.664	-0.115	-0.115	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.089	-0.046	8.598	0.033	0.033	0.000	0.000	0.000	0.000
58	B	58	LEU	0	0.012	0.012	12.501	0.067	0.067	0.000	0.000	0.000	0.000
59	B	59	ILE	0	-0.022	0.006	13.746	0.039	0.039	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.904	0.959	15.491	0.114	0.114	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.822	0.933	12.086	-0.106	-0.106	0.000	0.000	0.000	0.000
62	B	62	SER	0	-0.001	-0.008	16.571	-0.008	-0.008	0.000	0.000	0.000	0.000
63	B	63	ASN	0	-0.021	-0.008	18.401	0.045	0.045	0.000	0.000	0.000	0.000
64	B	64	HIS	0	0.047	0.040	19.446	0.044	0.044	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.009	0.013	16.537	-0.026	-0.026	0.000	0.000	0.000	0.000
66	B	66	PHE	0	0.030	0.022	12.262	0.031	0.031	0.000	0.000	0.000	0.000
67	B	67	LEU	0	0.002	0.020	14.575	-0.041	-0.041	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.025	0.016	14.032	0.113	0.113	0.000	0.000	0.000	0.000
69	B	69	GLN	0	-0.035	-0.032	15.011	-0.043	-0.043	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.063	0.042	15.462	0.092	0.092	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.035	0.024	16.565	-0.065	-0.065	0.000	0.000	0.000	0.000
72	B	72	ASN	0	0.020	0.000	17.019	0.044	0.044	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.030	0.010	19.538	-0.040	-0.040	0.000	0.000	0.000	0.000
74	B	74	GLN	0	-0.006	0.009	19.535	0.054	0.054	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.010	0.011	18.703	-0.033	-0.033	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.902	0.946	19.824	-0.208	-0.208	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.011	0.015	17.323	0.006	0.006	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.007	-0.010	20.705	-0.038	-0.038	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.017	0.011	21.543	-0.032	-0.032	0.000	0.000	0.000	0.000
80	B	80	HIS	1	0.854	0.928	16.355	-0.175	-0.175	0.000	0.000	0.000	0.000
81	B	81	SER	0	0.004	0.003	16.831	-0.042	-0.042	0.000	0.000	0.000	0.000
82	B	82	MET	0	0.027	0.047	11.476	0.041	0.041	0.000	0.000	0.000	0.000
83	B	83	GLN	0	0.009	0.019	13.724	-0.006	-0.006	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.010	0.010	12.392	-0.004	-0.004	0.000	0.000	0.000	0.000
85	B	85	CYS	0	0.002	0.000	7.044	-0.107	-0.107	0.000	0.000	0.000	0.000
86	B	86	VAL	0	-0.006	0.012	8.110	0.018	0.018	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.029	-0.015	10.704	-0.122	-0.122	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.851	0.913	12.460	-0.302	-0.302	0.000	0.000	0.000	0.000
89	B	89	LEU	0	0.003	0.001	13.500	-0.084	-0.084	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.926	0.989	17.371	-0.257	-0.257	0.000	0.000	0.000	0.000
91	B	91	VAL	0	0.015	0.005	18.961	-0.017	-0.017	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.792	-0.844	21.822	0.277	0.277	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.008	-0.015	23.839	-0.026	-0.026	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.010	0.004	23.666	0.032	0.032	0.000	0.000	0.000	0.000
95	B	95	ASN	0	0.012	0.009	20.120	-0.060	-0.060	0.000	0.000	0.000	0.000
96	B	96	PRO	0	0.022	0.012	23.525	0.000	0.000	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.812	0.898	22.501	-0.416	-0.416	0.000	0.000	0.000	0.000
98	B	98	THR	0	0.025	0.025	22.621	0.060	0.060	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.012	0.010	21.822	-0.040	-0.040	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.943	0.969	24.753	-0.385	-0.385	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.036	-0.014	21.621	0.052	0.052	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.935	0.971	22.794	-0.554	-0.554	0.000	0.000	0.000	0.000
103	B	103	PHE	0	-0.006	0.010	18.413	0.086	0.086	0.000	0.000	0.000	0.000
104	B	104	VAL	0	-0.018	0.002	19.558	-0.072	-0.072	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.872	0.940	14.139	-0.629	-0.629	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.043	-0.006	16.013	-0.091	-0.091	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.101	0.039	19.314	0.033	0.033	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.044	0.016	18.269	0.088	0.088	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.013	0.008	18.539	-0.105	-0.105	0.000	0.000	0.000	0.000
110	B	110	GLN	0	-0.038	-0.011	19.433	-0.092	-0.092	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.027	-0.037	17.408	0.134	0.134	0.000	0.000	0.000	0.000
112	B	112	PHE	0	0.003	0.009	11.649	-0.080	-0.080	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.019	0.014	15.536	0.014	0.014	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.021	0.016	9.043	0.008	0.008	0.000	0.000	0.000	0.000
115	B	115	LEU	0	-0.017	0.001	12.404	-0.210	-0.210	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.054	0.038	8.845	0.222	0.222	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.039	0.001	8.594	-0.574	-0.574	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.023	-0.001	5.475	0.542	0.542	0.000	0.000	0.000	0.000
119	B	119	ASN	0	0.023	0.020	8.138	-0.082	-0.082	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.082	0.055	9.689	-0.144	-0.144	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.035	-0.012	11.606	-0.076	-0.076	0.000	0.000	0.000	0.000
122	B	122	PRO	0	0.003	-0.014	12.185	0.109	0.109	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.041	0.016	11.425	-0.134	-0.134	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.054	0.017	13.015	-0.174	-0.174	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.010	0.000	13.254	0.220	0.220	0.000	0.000	0.000	0.000
126	B	126	TYR	0	-0.028	-0.013	7.650	-0.194	-0.194	0.000	0.000	0.000	0.000
127	B	127	GLN	0	-0.003	-0.003	14.239	0.216	0.216	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.051	-0.006	12.303	0.148	0.148	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.052	0.016	14.404	-0.135	-0.135	0.000	0.000	0.000	0.000
130	B	130	MET	0	-0.003	0.030	12.593	0.238	0.238	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.737	0.850	13.704	-1.063	-1.063	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.032	0.023	15.992	0.054	0.054	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.014	0.028	14.232	0.155	0.155	0.000	0.000	0.000	0.000
134	B	134	PHE	0	-0.006	-0.008	13.445	0.036	0.036	0.000	0.000	0.000	0.000
135	B	135	THR	0	0.012	0.009	10.056	0.220	0.220	0.000	0.000	0.000	0.000
136	B	136	ILE	0	0.008	0.009	8.000	-0.395	-0.395	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.921	0.954	8.663	-0.388	-0.388	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.036	0.011	9.346	0.009	0.009	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.034	-0.003	6.719	0.660	0.660	0.000	0.000	0.000	0.000
147	B	147	SER	0	-0.066	-0.026	6.487	-0.420	-0.420	0.000	0.000	0.000	0.000
148	B	148	VAL	0	0.018	0.003	8.537	0.260	0.260	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.035	-0.027	11.444	0.118	0.118	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.040	-0.035	13.455	-0.198	-0.198	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.038	0.018	17.215	-0.019	-0.019	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.038	-0.010	20.540	-0.013	-0.013	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.826	-0.871	23.715	0.441	0.441	0.000	0.000	0.000	0.000
154	B	154	TYR	0	0.030	0.010	27.155	-0.016	-0.016	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.857	-0.937	28.325	0.414	0.414	0.000	0.000	0.000	0.000
156	B	156	CYS	0	-0.007	0.025	25.138	0.003	0.003	0.000	0.000	0.000	0.000
157	B	157	VAL	0	-0.007	0.008	19.889	0.018	0.018	0.000	0.000	0.000	0.000
158	B	158	SER	0	0.022	-0.006	21.375	-0.040	-0.040	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.039	0.017	16.007	0.082	0.082	0.000	0.000	0.000	0.000
160	B	160	CYS	0	0.000	0.018	15.231	-0.113	-0.113	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.041	0.004	6.419	-0.562	-0.562	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.015	0.033	8.593	-0.066	-0.066	0.000	0.000	0.000	0.000
169	B	169	THR	0	-0.035	-0.016	5.919	-0.041	-0.041	0.000	0.000	0.000	0.000
170	B	170	GLY	0	0.023	0.030	5.844	0.109	0.109	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.044	-0.010	6.050	1.124	1.124	0.000	0.000	0.000	0.000
173	B	173	ALA	0	0.075	0.032	5.741	-2.234	-2.234	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.029	-0.004	6.378	0.899	0.899	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.012	0.007	7.702	-0.351	-0.351	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.714	-0.836	10.264	0.966	0.966	0.000	0.000	0.000	0.000
177	B	177	LEU	0	-0.003	-0.012	12.537	0.006	0.006	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.815	-0.826	14.745	0.401	0.401	0.000	0.000	0.000	0.000
179	B	179	GLY	0	0.021	0.009	10.842	-0.093	-0.093	0.000	0.000	0.000	0.000
180	B	180	ASN	0	-0.018	-0.021	10.712	-0.155	-0.155	0.000	0.000	0.000	0.000
182	B	182	TYR	0	-0.072	-0.028	10.557	-0.206	-0.206	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.078	0.035	11.151	0.192	0.192	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.019	0.011	12.016	-0.048	-0.048	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.017	0.007	6.777	-0.086	-0.086	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.010	0.018	5.805	0.003	0.003	0.000	0.000	0.000	0.000
191	B	191	ALA	0	-0.009	0.004	6.831	-0.114	-0.114	0.000	0.000	0.000	0.000
193	B	193	ALA	0	0.021	0.008	7.942	-0.334	-0.334	0.000	0.000	0.000	0.000
194	B	194	ALA	0	-0.022	0.006	10.223	0.198	0.198	0.000	0.000	0.000	0.000
195	B	195	GLY	0	0.035	0.023	11.726	-0.199	-0.199	0.000	0.000	0.000	0.000
196	B	196	THR	0	0.003	0.010	15.470	0.072	0.072	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.735	-0.833	16.978	0.791	0.791	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.034	-0.029	18.757	-0.066	-0.066	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.010	-0.011	20.718	0.089	0.089	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.034	-0.004	18.762	-0.026	-0.026	0.000	0.000	0.000	0.000
201	B	201	THR	0	0.007	-0.044	23.246	-0.006	-0.006	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.024	0.012	25.361	-0.018	-0.018	0.000	0.000	0.000	0.000
203	B	203	ASN	0	0.004	-0.016	21.482	-0.050	-0.050	0.000	0.000	0.000	0.000
204	B	204	VAL	0	-0.002	0.018	25.472	-0.016	-0.016	0.000	0.000	0.000	0.000
205	B	205	LEU	0	-0.005	-0.001	27.308	-0.024	-0.024	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.020	0.018	27.346	-0.019	-0.019	0.000	0.000	0.000	0.000
207	B	207	TRP	0	-0.024	-0.014	26.804	-0.018	-0.018	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.019	0.005	28.889	-0.022	-0.022	0.000	0.000	0.000	0.000
209	B	209	TYR	0	0.002	-0.021	32.257	-0.015	-0.015	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.008	0.005	30.320	-0.013	-0.013	0.000	0.000	0.000	0.000
211	B	211	ALA	0	0.006	0.010	32.352	-0.013	-0.013	0.000	0.000	0.000	0.000
212	B	212	VAL	0	0.021	0.016	33.992	-0.016	-0.016	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.026	0.014	34.201	-0.014	-0.014	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.074	-0.036	33.445	-0.014	-0.014	0.000	0.000	0.000	0.000
215	B	215	GLY	0	-0.019	0.006	36.958	-0.009	-0.009	0.000	0.000	0.000	0.000
216	B	216	ASP	-1	-0.780	-0.862	35.455	0.154	0.154	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.891	0.908	37.127	-0.129	-0.129	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.078	-0.041	35.540	-0.009	-0.009	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.023	0.021	35.476	-0.008	-0.008	0.000	0.000	0.000	0.000
220	B	220	LEU	0	-0.005	0.012	38.703	0.003	0.003	0.000	0.000	0.000	0.000
221	B	221	ASN	0	0.065	0.052	40.880	-0.008	-0.008	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.890	0.959	43.183	-0.089	-0.089	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.063	-0.036	42.604	-0.006	-0.006	0.000	0.000	0.000	0.000
224	B	224	THR	0	0.050	0.019	42.381	0.009	0.009	0.000	0.000	0.000	0.000
225	B	225	THR	0	0.000	0.011	38.417	-0.011	-0.011	0.000	0.000	0.000	0.000
226	B	226	THR	0	0.000	0.006	41.272	0.009	0.009	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.054	0.024	34.480	0.002	0.002	0.000	0.000	0.000	0.000
228	B	228	ASN	0	0.002	0.002	36.490	0.013	0.013	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.732	-0.802	37.473	0.109	0.109	0.000	0.000	0.000	0.000
230	B	230	PHE	0	-0.039	-0.020	31.923	-0.003	-0.003	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.048	0.023	32.900	0.013	0.013	0.000	0.000	0.000	0.000
232	B	232	LEU	0	0.003	0.008	32.995	0.002	0.002	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.014	-0.001	34.542	-0.009	-0.009	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.032	0.016	30.442	-0.005	-0.005	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.027	0.015	29.312	0.006	0.006	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.856	0.936	29.425	-0.087	-0.087	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.013	0.001	30.181	-0.019	-0.019	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.032	-0.009	24.442	0.019	0.019	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.028	0.016	25.162	0.036	0.036	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.768	-0.775	23.264	0.368	0.368	0.000	0.000	0.000	0.000
241	B	241	PRO	0	0.000	0.042	26.317	-0.015	-0.015	0.000	0.000	0.000	0.000
242	B	242	LEU	0	-0.010	-0.004	28.285	0.036	0.036	0.000	0.000	0.000	0.000
243	B	243	THR	0	0.034	0.012	28.308	-0.031	-0.031	0.000	0.000	0.000	0.000
244	B	244	GLN	0	0.049	0.019	31.122	-0.005	-0.005	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.759	-0.832	29.833	0.334	0.334	0.000	0.000	0.000	0.000
246	B	246	HIS	0	-0.008	-0.015	25.444	-0.025	-0.025	0.000	0.000	0.000	0.000
247	B	247	VAL	0	0.024	0.013	30.325	-0.001	-0.001	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.707	-0.790	33.714	0.244	0.244	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.020	0.015	27.510	-0.002	-0.002	0.000	0.000	0.000	0.000
250	B	250	LEU	0	0.014	0.023	30.344	0.012	0.012	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.026	0.034	32.971	-0.015	-0.015	0.000	0.000	0.000	0.000
252	B	252	PRO	0	0.027	0.018	33.964	-0.016	-0.016	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.035	0.031	30.807	-0.014	-0.014	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.011	0.006	35.426	-0.019	-0.019	0.000	0.000	0.000	0.000
255	B	255	ALA	0	-0.004	0.005	38.061	-0.014	-0.014	0.000	0.000	0.000	0.000
256	B	256	GLN	0	0.017	0.022	36.439	0.000	0.000	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.069	-0.052	37.432	-0.012	-0.012	0.000	0.000	0.000	0.000
258	B	258	GLY	0	0.013	0.025	40.380	-0.011	-0.011	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.017	0.012	39.192	-0.011	-0.011	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.028	0.035	39.481	0.014	0.014	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.038	0.013	35.115	0.001	0.001	0.000	0.000	0.000	0.000
262	B	262	LEU	0	-0.020	-0.022	37.085	0.003	0.003	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.743	-0.821	39.136	0.137	0.137	0.000	0.000	0.000	0.000
264	B	264	MET	0	-0.006	0.013	34.674	-0.009	-0.009	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.071	-0.025	35.054	0.005	0.005	0.000	0.000	0.000	0.000
266	B	266	ALA	0	0.016	0.019	36.108	-0.006	-0.006	0.000	0.000	0.000	0.000
267	B	267	SER	0	0.016	0.013	37.416	-0.011	-0.011	0.000	0.000	0.000	0.000
268	B	268	LEU	0	0.022	0.009	30.410	-0.004	-0.004	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.857	0.925	34.426	-0.121	-0.121	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.812	-0.884	36.138	0.095	0.095	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.016	0.007	33.431	-0.008	-0.008	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.046	-0.010	30.334	-0.009	-0.009	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.028	0.002	33.680	-0.013	-0.013	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.014	-0.001	36.956	-0.008	-0.008	0.000	0.000	0.000	0.000
275	B	275	GLY	0	0.043	0.034	34.169	-0.011	-0.011	0.000	0.000	0.000	0.000
276	B	276	MET	0	0.004	-0.006	31.559	0.006	0.006	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.060	-0.032	35.190	-0.006	-0.006	0.000	0.000	0.000	0.000
278	B	278	GLY	0	-0.007	0.003	35.960	-0.004	-0.004	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.931	0.982	36.300	-0.103	-0.103	0.000	0.000	0.000	0.000
280	B	280	THR	0	-0.007	-0.009	32.299	-0.001	-0.001	0.000	0.000	0.000	0.000
281	B	281	ILE	0	-0.012	0.001	31.679	-0.006	-0.006	0.000	0.000	0.000	0.000
282	B	282	LEU	0	-0.014	-0.001	29.770	0.014	0.014	0.000	0.000	0.000	0.000
283	B	283	GLY	0	0.062	0.032	30.059	0.016	0.016	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.043	-0.017	26.838	-0.014	-0.014	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.057	0.024	28.765	-0.004	-0.004	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.033	-0.010	23.485	-0.014	-0.014	0.000	0.000	0.000	0.000
287	B	287	LEU	0	0.014	0.012	27.134	0.018	0.018	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.731	-0.809	21.161	0.575	0.575	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.764	-0.837	20.524	0.580	0.580	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.714	-0.794	16.065	1.221	1.221	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.046	-0.010	20.277	0.073	0.073	0.000	0.000	0.000	0.000
292	B	292	THR	0	0.034	0.020	21.887	-0.061	-0.061	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.049	0.001	24.522	-0.016	-0.016	0.000	0.000	0.000	0.000
294	B	294	PHE	0	0.049	0.018	25.646	-0.024	-0.024	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.749	-0.798	22.147	0.709	0.709	0.000	0.000	0.000	0.000
296	B	296	VAL	0	0.023	0.035	25.435	-0.017	-0.017	0.000	0.000	0.000	0.000
297	B	297	VAL	0	0.061	0.038	28.524	-0.019	-0.019	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.882	0.943	22.240	-0.639	-0.639	0.000	0.000	0.000	0.000
299	B	299	GLN	0	-0.078	-0.069	25.438	-0.040	-0.040	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.052	-0.024	28.726	-0.023	-0.023	0.000	0.000	0.000	0.000
301	B	301	SER	0	-0.038	-0.013	31.751	-0.025	-0.025	0.000	0.000	0.000	0.000
302	B	302	GLY	0	0.020	0.026	31.477	-0.014	-0.014	0.000	0.000	0.000	0.000
303	B	303	VAL	0	-0.031	-0.003	29.333	-0.005	-0.005	0.000	0.000	0.000	0.000
304	B	304	THR	0	-0.056	-0.018	29.416	0.022	0.022	0.000	0.000	0.000	0.000
305	B	305	PHE	0	-0.002	0.010	26.277	0.015	0.015	0.000	0.000	0.000	0.000
307	B	501	HOH	0	0.032	0.025	28.314	0.007	0.007	0.000	0.000	0.000	0.000
308	B	502	HOH	0	-0.008	-0.022	16.511	0.001	0.001	0.000	0.000	0.000	0.000
309	B	503	HOH	0	0.012	0.004	27.947	0.016	0.016	0.000	0.000	0.000	0.000
310	B	504	HOH	0	-0.056	-0.043	16.546	0.012	0.012	0.000	0.000	0.000	0.000
311	B	505	HOH	0	-0.028	-0.042	20.778	0.037	0.037	0.000	0.000	0.000	0.000
312	B	506	HOH	0	-0.055	-0.046	33.799	-0.007	-0.007	0.000	0.000	0.000	0.000
313	B	507	HOH	0	0.044	0.028	53.703	0.002	0.002	0.000	0.000	0.000	0.000
314	B	508	HOH	0	-0.045	-0.047	39.119	-0.001	-0.001	0.000	0.000	0.000	0.000
315	B	509	HOH	0	-0.015	-0.015	27.054	-0.004	-0.004	0.000	0.000	0.000	0.000
316	B	510	HOH	0	-0.013	-0.016	8.541	-0.026	-0.026	0.000	0.000	0.000	0.000
317	B	511	HOH	0	-0.014	-0.002	20.435	0.012	0.012	0.000	0.000	0.000	0.000
318	B	512	HOH	0	-0.041	-0.031	10.772	0.084	0.084	0.000	0.000	0.000	0.000
319	B	513	HOH	0	-0.023	-0.020	36.856	0.003	0.003	0.000	0.000	0.000	0.000
320	B	514	HOH	0	-0.007	-0.004	24.642	0.013	0.013	0.000	0.000	0.000	0.000
321	B	515	HOH	0	-0.020	-0.034	24.363	0.003	0.003	0.000	0.000	0.000	0.000
322	B	516	HOH	0	-0.004	-0.011	26.293	-0.014	-0.014	0.000	0.000	0.000	0.000
323	B	517	HOH	0	0.008	-0.001	10.725	0.038	0.038	0.000	0.000	0.000	0.000
324	B	518	HOH	0	-0.029	-0.037	43.700	0.004	0.004	0.000	0.000	0.000	0.000
325	B	519	HOH	0	0.003	-0.015	20.004	0.005	0.005	0.000	0.000	0.000	0.000
326	B	520	HOH	0	-0.021	-0.015	21.913	-0.021	-0.021	0.000	0.000	0.000	0.000
327	B	521	HOH	0	0.007	-0.007	37.521	0.004	0.004	0.000	0.000	0.000	0.000
329	B	523	HOH	0	-0.042	-0.034	16.946	-0.021	-0.021	0.000	0.000	0.000	0.000
330	B	524	HOH	0	-0.023	-0.017	37.435	-0.007	-0.007	0.000	0.000	0.000	0.000
331	B	525	HOH	0	0.020	0.008	25.205	-0.014	-0.014	0.000	0.000	0.000	0.000
332	B	526	HOH	0	-0.027	-0.021	21.779	-0.006	-0.006	0.000	0.000	0.000	0.000
333	B	527	HOH	0	-0.015	-0.016	18.115	0.031	0.031	0.000	0.000	0.000	0.000
334	B	528	HOH	0	-0.022	-0.016	12.841	0.021	0.021	0.000	0.000	0.000	0.000
335	B	529	HOH	0	-0.045	-0.035	32.086	0.002	0.002	0.000	0.000	0.000	0.000
336	B	530	HOH	0	-0.033	-0.034	10.900	0.038	0.038	0.000	0.000	0.000	0.000
337	B	531	HOH	0	-0.041	-0.041	30.670	0.007	0.007	0.000	0.000	0.000	0.000
338	B	532	HOH	0	-0.006	-0.002	25.699	0.018	0.018	0.000	0.000	0.000	0.000
339	B	533	HOH	0	0.012	0.016	8.065	0.121	0.121	0.000	0.000	0.000	0.000
340	B	534	HOH	0	-0.008	-0.024	11.415	0.033	0.033	0.000	0.000	0.000	0.000
341	B	535	HOH	0	-0.012	-0.019	15.931	0.006	0.006	0.000	0.000	0.000	0.000
342	B	536	HOH	0	0.001	-0.015	18.638	0.009	0.009	0.000	0.000	0.000	0.000
343	B	537	HOH	0	-0.029	-0.039	13.453	0.102	0.102	0.000	0.000	0.000	0.000
344	B	538	HOH	0	-0.040	-0.042	21.795	-0.013	-0.013	0.000	0.000	0.000	0.000
345	B	539	HOH	0	-0.048	-0.034	25.999	0.004	0.004	0.000	0.000	0.000	0.000
346	B	540	HOH	0	-0.006	-0.013	5.888	-0.107	-0.107	0.000	0.000	0.000	0.000
347	B	541	HOH	0	-0.067	-0.058	36.438	-0.005	-0.005	0.000	0.000	0.000	0.000
348	B	542	HOH	0	0.005	0.001	9.861	-0.061	-0.061	0.000	0.000	0.000	0.000
349	B	543	HOH	0	-0.041	-0.034	26.941	0.002	0.002	0.000	0.000	0.000	0.000
350	B	544	HOH	0	0.005	-0.004	20.077	-0.021	-0.021	0.000	0.000	0.000	0.000
351	B	545	HOH	0	0.013	0.001	38.962	-0.003	-0.003	0.000	0.000	0.000	0.000
352	B	546	HOH	0	-0.015	-0.027	24.683	0.016	0.016	0.000	0.000	0.000	0.000
353	B	547	HOH	0	-0.005	-0.016	18.813	0.013	0.013	0.000	0.000	0.000	0.000
354	B	548	HOH	0	0.020	-0.009	23.399	0.010	0.010	0.000	0.000	0.000	0.000
355	B	549	HOH	0	-0.011	-0.030	15.398	0.061	0.061	0.000	0.000	0.000	0.000
356	B	550	HOH	0	-0.043	-0.034	28.427	0.006	0.006	0.000	0.000	0.000	0.000
357	B	551	HOH	0	0.015	0.000	19.086	0.014	0.014	0.000	0.000	0.000	0.000
358	B	552	HOH	0	0.005	-0.002	7.493	0.019	0.019	0.000	0.000	0.000	0.000
359	B	553	HOH	0	-0.043	-0.042	25.335	-0.012	-0.012	0.000	0.000	0.000	0.000
361	B	555	HOH	0	0.001	0.002	7.537	-0.014	-0.014	0.000	0.000	0.000	0.000
362	B	556	HOH	0	0.007	0.007	24.636	-0.018	-0.018	0.000	0.000	0.000	0.000
363	B	557	HOH	0	-0.006	-0.020	11.594	-0.019	-0.019	0.000	0.000	0.000	0.000
364	B	558	HOH	0	-0.014	-0.022	42.296	0.003	0.003	0.000	0.000	0.000	0.000
365	B	559	HOH	0	-0.029	-0.016	39.025	0.000	0.000	0.000	0.000	0.000	0.000
366	B	560	HOH	0	0.000	-0.005	16.532	-0.013	-0.013	0.000	0.000	0.000	0.000
367	B	561	HOH	0	-0.023	-0.008	45.130	0.001	0.001	0.000	0.000	0.000	0.000
368	B	562	HOH	0	-0.021	-0.021	44.132	-0.002	-0.002	0.000	0.000	0.000	0.000
369	B	563	HOH	0	-0.025	-0.026	21.328	-0.016	-0.016	0.000	0.000	0.000	0.000
370	B	564	HOH	0	-0.005	-0.023	32.130	-0.009	-0.009	0.000	0.000	0.000	0.000
371	B	565	HOH	0	0.003	-0.009	40.369	-0.004	-0.004	0.000	0.000	0.000	0.000
372	B	566	HOH	0	0.002	-0.003	7.210	-0.077	-0.077	0.000	0.000	0.000	0.000
373	B	567	HOH	0	-0.019	-0.016	27.472	0.008	0.008	0.000	0.000	0.000	0.000
375	B	569	HOH	0	-0.017	-0.016	9.837	-0.045	-0.045	0.000	0.000	0.000	0.000
376	B	570	HOH	0	-0.010	-0.005	21.332	-0.017	-0.017	0.000	0.000	0.000	0.000
377	B	571	HOH	0	0.004	-0.002	22.816	0.016	0.016	0.000	0.000	0.000	0.000
379	B	573	HOH	0	0.007	0.003	21.499	0.010	0.010	0.000	0.000	0.000	0.000
381	B	575	HOH	0	0.008	-0.020	17.448	0.019	0.019	0.000	0.000	0.000	0.000
382	B	576	HOH	0	0.010	-0.005	16.930	0.021	0.021	0.000	0.000	0.000	0.000
383	B	577	HOH	0	-0.014	-0.008	18.337	-0.008	-0.008	0.000	0.000	0.000	0.000
384	B	578	HOH	0	-0.045	-0.036	8.587	-0.074	-0.074	0.000	0.000	0.000	0.000
385	B	579	HOH	0	0.001	-0.004	37.931	-0.006	-0.006	0.000	0.000	0.000	0.000
387	B	581	HOH	0	-0.028	-0.035	26.408	-0.013	-0.013	0.000	0.000	0.000	0.000
388	B	582	HOH	0	-0.015	-0.016	24.255	-0.005	-0.005	0.000	0.000	0.000	0.000
389	B	583	HOH	0	-0.028	-0.021	20.299	0.013	0.013	0.000	0.000	0.000	0.000
390	B	584	HOH	0	-0.022	-0.032	10.264	0.230	0.230	0.000	0.000	0.000	0.000
391	B	585	HOH	0	0.005	-0.013	25.030	-0.015	-0.015	0.000	0.000	0.000	0.000
392	B	586	HOH	0	-0.014	-0.010	17.544	0.012	0.012	0.000	0.000	0.000	0.000
393	B	587	HOH	0	0.007	-0.002	27.796	0.009	0.009	0.000	0.000	0.000	0.000
394	B	588	HOH	0	-0.033	-0.025	34.652	0.003	0.003	0.000	0.000	0.000	0.000
395	B	589	HOH	0	0.013	0.003	23.515	-0.009	-0.009	0.000	0.000	0.000	0.000
396	B	590	HOH	0	0.040	0.029	35.072	0.004	0.004	0.000	0.000	0.000	0.000
397	B	591	HOH	0	0.030	0.017	27.271	0.000	0.000	0.000	0.000	0.000	0.000
398	B	592	HOH	0	-0.039	-0.022	27.903	-0.008	-0.008	0.000	0.000	0.000	0.000
399	B	593	HOH	0	-0.027	-0.017	34.017	0.007	0.007	0.000	0.000	0.000	0.000
400	B	594	HOH	0	-0.029	-0.028	43.363	0.002	0.002	0.000	0.000	0.000	0.000
401	B	595	HOH	0	-0.030	-0.034	24.077	-0.011	-0.011	0.000	0.000	0.000	0.000
402	B	596	HOH	0	-0.014	-0.017	22.033	-0.021	-0.021	0.000	0.000	0.000	0.000
403	B	597	HOH	0	-0.062	-0.041	20.928	-0.024	-0.024	0.000	0.000	0.000	0.000
404	B	598	HOH	0	-0.010	-0.003	15.829	0.015	0.015	0.000	0.000	0.000	0.000
405	B	599	HOH	0	-0.040	-0.033	34.203	-0.006	-0.006	0.000	0.000	0.000	0.000
406	B	600	HOH	0	-0.027	-0.031	44.078	0.001	0.001	0.000	0.000	0.000	0.000
407	B	601	HOH	0	-0.017	-0.027	14.106	-0.039	-0.039	0.000	0.000	0.000	0.000
408	B	602	HOH	0	-0.022	-0.029	18.248	0.016	0.016	0.000	0.000	0.000	0.000
409	B	603	HOH	0	-0.019	-0.014	43.393	0.001	0.001	0.000	0.000	0.000	0.000
410	B	604	HOH	0	-0.002	-0.006	15.334	-0.024	-0.024	0.000	0.000	0.000	0.000
411	B	605	HOH	0	-0.008	-0.002	26.656	0.003	0.003	0.000	0.000	0.000	0.000
412	B	606	HOH	0	-0.025	-0.014	27.140	0.003	0.003	0.000	0.000	0.000	0.000
413	B	607	HOH	0	-0.024	-0.014	21.411	-0.009	-0.009	0.000	0.000	0.000	0.000
414	B	608	HOH	0	0.031	0.005	9.388	-0.043	-0.043	0.000	0.000	0.000	0.000
415	B	609	HOH	0	-0.054	-0.044	19.914	-0.009	-0.009	0.000	0.000	0.000	0.000
416	B	610	HOH	0	-0.008	-0.004	12.232	-0.050	-0.050	0.000	0.000	0.000	0.000
417	B	611	HOH	0	-0.037	-0.022	19.253	0.001	0.001	0.000	0.000	0.000	0.000
418	B	612	HOH	0	-0.010	-0.014	32.128	-0.006	-0.006	0.000	0.000	0.000	0.000
419	B	613	HOH	0	-0.014	-0.022	13.211	0.050	0.050	0.000	0.000	0.000	0.000
420	B	614	HOH	0	-0.001	0.006	42.244	-0.002	-0.002	0.000	0.000	0.000	0.000
421	B	615	HOH	0	-0.047	-0.043	22.567	-0.024	-0.024	0.000	0.000	0.000	0.000
422	B	616	HOH	0	-0.003	-0.009	42.768	-0.003	-0.003	0.000	0.000	0.000	0.000
423	B	617	HOH	0	0.017	-0.005	19.547	0.009	0.009	0.000	0.000	0.000	0.000
424	B	618	HOH	0	-0.017	-0.036	24.489	0.023	0.023	0.000	0.000	0.000	0.000
425	B	619	HOH	0	-0.027	-0.024	44.644	-0.001	-0.001	0.000	0.000	0.000	0.000
426	B	620	HOH	0	0.033	0.005	10.796	0.001	0.001	0.000	0.000	0.000	0.000
427	B	621	HOH	0	-0.036	-0.035	26.838	-0.006	-0.006	0.000	0.000	0.000	0.000
428	B	622	HOH	0	-0.001	-0.002	12.798	-0.098	-0.098	0.000	0.000	0.000	0.000
429	B	623	HOH	0	-0.017	-0.019	20.716	0.004	0.004	0.000	0.000	0.000	0.000
430	B	624	HOH	0	-0.021	-0.016	21.027	-0.001	-0.001	0.000	0.000	0.000	0.000
431	B	625	HOH	0	-0.030	-0.027	36.363	-0.006	-0.006	0.000	0.000	0.000	0.000
432	B	626	HOH	0	-0.013	-0.018	16.954	0.016	0.016	0.000	0.000	0.000	0.000
433	B	627	HOH	0	-0.045	-0.045	26.954	-0.006	-0.006	0.000	0.000	0.000	0.000
434	B	628	HOH	0	-0.043	-0.025	30.152	-0.004	-0.004	0.000	0.000	0.000	0.000
435	B	629	HOH	0	0.008	-0.003	33.514	-0.001	-0.001	0.000	0.000	0.000	0.000
436	B	630	HOH	0	0.009	0.006	19.383	0.006	0.006	0.000	0.000	0.000	0.000
437	B	631	HOH	0	-0.060	-0.051	18.946	0.048	0.048	0.000	0.000	0.000	0.000
438	B	632	HOH	0	-0.001	-0.003	23.231	-0.014	-0.014	0.000	0.000	0.000	0.000
439	B	633	HOH	0	-0.035	-0.025	37.998	-0.004	-0.004	0.000	0.000	0.000	0.000
440	B	634	HOH	0	0.012	0.001	20.640	0.006	0.006	0.000	0.000	0.000	0.000
441	B	635	HOH	0	-0.010	-0.007	11.604	-0.032	-0.032	0.000	0.000	0.000	0.000
442	B	636	HOH	0	-0.042	-0.036	16.196	-0.021	-0.021	0.000	0.000	0.000	0.000
443	B	637	HOH	0	-0.011	-0.024	39.972	-0.001	-0.001	0.000	0.000	0.000	0.000
444	B	638	HOH	0	0.001	-0.023	43.094	0.003	0.003	0.000	0.000	0.000	0.000
445	B	639	HOH	0	-0.010	-0.015	14.649	-0.023	-0.023	0.000	0.000	0.000	0.000
446	B	640	HOH	0	-0.018	-0.017	16.670	-0.004	-0.004	0.000	0.000	0.000	0.000
447	B	641	HOH	0	-0.042	-0.041	35.905	-0.002	-0.002	0.000	0.000	0.000	0.000
448	B	642	HOH	0	-0.044	-0.034	20.384	-0.011	-0.011	0.000	0.000	0.000	0.000
449	B	643	HOH	0	-0.013	-0.018	9.682	0.030	0.030	0.000	0.000	0.000	0.000
451	B	645	HOH	0	-0.037	-0.027	12.559	-0.021	-0.021	0.000	0.000	0.000	0.000
453	B	647	HOH	0	-0.047	-0.040	27.529	0.003	0.003	0.000	0.000	0.000	0.000
454	B	648	HOH	0	-0.023	-0.032	6.616	-0.024	-0.024	0.000	0.000	0.000	0.000
455	B	649	HOH	0	-0.028	-0.025	13.899	-0.039	-0.039	0.000	0.000	0.000	0.000
456	B	650	HOH	0	0.013	-0.001	24.007	0.020	0.020	0.000	0.000	0.000	0.000
457	B	651	HOH	0	-0.043	-0.038	22.583	-0.001	-0.001	0.000	0.000	0.000	0.000
458	B	652	HOH	0	0.013	0.000	15.079	-0.003	-0.003	0.000	0.000	0.000	0.000
459	B	653	HOH	0	-0.018	-0.019	38.408	-0.006	-0.006	0.000	0.000	0.000	0.000
460	B	654	HOH	0	-0.006	-0.006	30.897	-0.002	-0.002	0.000	0.000	0.000	0.000
461	B	655	HOH	0	-0.015	-0.011	23.826	-0.008	-0.008	0.000	0.000	0.000	0.000
462	B	656	HOH	0	0.015	-0.006	18.422	-0.035	-0.035	0.000	0.000	0.000	0.000
463	B	657	HOH	0	-0.014	-0.011	43.181	-0.004	-0.004	0.000	0.000	0.000	0.000
464	B	658	HOH	0	-0.012	-0.011	24.502	0.003	0.003	0.000	0.000	0.000	0.000
465	B	659	HOH	0	0.000	-0.005	26.367	-0.011	-0.011	0.000	0.000	0.000	0.000
466	B	660	HOH	0	-0.006	-0.009	22.182	0.006	0.006	0.000	0.000	0.000	0.000
467	B	661	HOH	0	0.018	0.014	39.584	-0.003	-0.003	0.000	0.000	0.000	0.000
468	B	662	HOH	0	-0.003	-0.003	23.998	-0.019	-0.019	0.000	0.000	0.000	0.000
469	B	663	HOH	0	-0.034	-0.031	6.040	-0.275	-0.275	0.000	0.000	0.000	0.000
470	B	664	HOH	0	-0.002	-0.010	35.786	0.006	0.006	0.000	0.000	0.000	0.000
471	B	665	HOH	0	-0.013	-0.011	23.490	0.002	0.002	0.000	0.000	0.000	0.000
473	B	667	HOH	0	-0.008	-0.010	11.007	0.028	0.028	0.000	0.000	0.000	0.000
474	B	668	HOH	0	0.009	0.003	25.003	0.016	0.016	0.000	0.000	0.000	0.000
475	B	669	HOH	0	0.024	0.008	5.949	0.026	0.026	0.000	0.000	0.000	0.000
476	B	670	HOH	0	0.014	-0.008	8.168	-0.025	-0.025	0.000	0.000	0.000	0.000
477	B	671	HOH	0	-0.010	-0.010	39.510	-0.004	-0.004	0.000	0.000	0.000	0.000
478	B	672	HOH	0	0.000	0.001	14.207	0.003	0.003	0.000	0.000	0.000	0.000
479	B	673	HOH	0	0.043	0.027	46.547	0.003	0.003	0.000	0.000	0.000	0.000
480	B	674	HOH	0	-0.019	-0.027	19.033	0.011	0.011	0.000	0.000	0.000	0.000
481	B	675	HOH	0	0.043	0.024	29.789	0.010	0.010	0.000	0.000	0.000	0.000
482	B	676	HOH	0	-0.024	-0.023	30.821	-0.009	-0.009	0.000	0.000	0.000	0.000
483	B	677	HOH	0	0.013	-0.005	40.110	-0.001	-0.001	0.000	0.000	0.000	0.000
484	B	678	HOH	0	-0.034	-0.029	28.167	0.016	0.016	0.000	0.000	0.000	0.000
485	B	679	HOH	0	-0.003	-0.003	16.191	-0.018	-0.018	0.000	0.000	0.000	0.000
486	B	680	HOH	0	-0.012	-0.006	19.245	-0.016	-0.016	0.000	0.000	0.000	0.000
487	B	681	HOH	0	-0.005	-0.008	41.624	0.001	0.001	0.000	0.000	0.000	0.000
488	B	682	HOH	0	-0.026	-0.023	17.164	-0.024	-0.024	0.000	0.000	0.000	0.000
489	B	683	HOH	0	-0.032	-0.021	13.615	-0.036	-0.036	0.000	0.000	0.000	0.000
490	B	684	HOH	0	-0.015	-0.025	20.173	-0.033	-0.033	0.000	0.000	0.000	0.000
491	B	685	HOH	0	-0.007	-0.018	9.436	-0.099	-0.099	0.000	0.000	0.000	0.000
492	B	686	HOH	0	-0.055	-0.045	10.400	-0.049	-0.049	0.000	0.000	0.000	0.000
493	B	687	HOH	0	0.031	0.011	22.124	0.016	0.016	0.000	0.000	0.000	0.000
494	B	688	HOH	0	0.013	0.008	31.067	-0.003	-0.003	0.000	0.000	0.000	0.000
495	B	689	HOH	0	0.000	-0.009	24.295	-0.003	-0.003	0.000	0.000	0.000	0.000
496	B	690	HOH	0	0.033	0.005	40.568	0.001	0.001	0.000	0.000	0.000	0.000
497	B	691	HOH	0	0.003	-0.001	21.535	0.012	0.012	0.000	0.000	0.000	0.000
498	B	692	HOH	0	0.018	0.003	23.799	0.007	0.007	0.000	0.000	0.000	0.000
499	B	693	HOH	0	-0.010	-0.002	13.135	-0.034	-0.034	0.000	0.000	0.000	0.000
500	B	694	HOH	0	-0.005	-0.011	26.915	0.011	0.011	0.000	0.000	0.000	0.000
501	B	695	HOH	0	-0.004	-0.015	40.672	0.003	0.003	0.000	0.000	0.000	0.000
502	B	696	HOH	0	0.013	-0.003	22.219	0.021	0.021	0.000	0.000	0.000	0.000
503	B	697	HOH	0	0.025	0.004	9.661	-0.038	-0.038	0.000	0.000	0.000	0.000
504	B	698	HOH	0	-0.027	-0.026	19.971	-0.007	-0.007	0.000	0.000	0.000	0.000
505	B	699	HOH	0	-0.034	-0.031	26.912	-0.006	-0.006	0.000	0.000	0.000	0.000
506	B	700	HOH	0	0.014	0.009	7.174	0.402	0.402	0.000	0.000	0.000	0.000
507	B	701	HOH	0	-0.032	-0.026	29.166	0.001	0.001	0.000	0.000	0.000	0.000
508	B	702	HOH	0	-0.045	-0.034	35.386	-0.001	-0.001	0.000	0.000	0.000	0.000
509	B	703	HOH	0	0.016	-0.002	21.438	0.011	0.011	0.000	0.000	0.000	0.000
510	B	704	HOH	0	-0.008	-0.003	20.228	0.008	0.008	0.000	0.000	0.000	0.000
511	B	705	HOH	0	0.024	0.018	40.926	-0.004	-0.004	0.000	0.000	0.000	0.000
512	B	706	HOH	0	-0.019	-0.008	24.814	-0.001	-0.001	0.000	0.000	0.000	0.000
513	B	707	HOH	0	-0.039	-0.021	11.733	-0.029	-0.029	0.000	0.000	0.000	0.000
514	B	708	HOH	0	-0.019	-0.024	21.713	0.004	0.004	0.000	0.000	0.000	0.000
515	B	709	HOH	0	0.006	-0.001	16.060	-0.033	-0.033	0.000	0.000	0.000	0.000
516	B	710	HOH	0	-0.020	-0.009	18.547	-0.015	-0.015	0.000	0.000	0.000	0.000
517	B	711	HOH	0	-0.030	-0.037	11.253	0.002	0.002	0.000	0.000	0.000	0.000
518	B	712	HOH	0	-0.031	-0.023	29.618	0.000	0.000	0.000	0.000	0.000	0.000
519	B	713	HOH	0	-0.017	-0.015	16.733	-0.002	-0.002	0.000	0.000	0.000	0.000
520	B	714	HOH	0	0.004	-0.003	19.145	-0.008	-0.008	0.000	0.000	0.000	0.000
521	B	715	HOH	0	-0.013	-0.020	5.453	0.269	0.269	0.000	0.000	0.000	0.000
522	B	716	HOH	0	-0.045	-0.035	22.361	-0.016	-0.016	0.000	0.000	0.000	0.000
523	B	717	HOH	0	0.002	0.005	21.113	-0.018	-0.018	0.000	0.000	0.000	0.000
524	B	718	HOH	0	0.030	0.019	10.618	-0.063	-0.063	0.000	0.000	0.000	0.000
525	B	719	HOH	0	-0.013	-0.019	10.367	0.014	0.014	0.000	0.000	0.000	0.000
526	B	720	HOH	0	-0.013	-0.008	16.538	-0.016	-0.016	0.000	0.000	0.000	0.000
527	B	721	HOH	0	0.047	0.024	20.517	0.002	0.002	0.000	0.000	0.000	0.000
528	B	722	HOH	0	-0.027	-0.029	24.219	-0.005	-0.005	0.000	0.000	0.000	0.000
529	B	723	HOH	0	-0.037	-0.030	38.003	-0.003	-0.003	0.000	0.000	0.000	0.000
530	B	724	HOH	0	-0.055	-0.037	40.784	-0.003	-0.003	0.000	0.000	0.000	0.000
531	B	725	HOH	0	-0.035	-0.027	19.658	-0.027	-0.027	0.000	0.000	0.000	0.000
532	B	726	HOH	0	-0.019	-0.033	29.290	0.010	0.010	0.000	0.000	0.000	0.000
533	B	727	HOH	0	-0.021	-0.010	17.665	-0.016	-0.016	0.000	0.000	0.000	0.000
534	B	728	HOH	0	0.029	0.013	25.605	0.012	0.012	0.000	0.000	0.000	0.000
535	B	729	HOH	0	0.034	0.025	26.505	0.006	0.006	0.000	0.000	0.000	0.000
536	B	730	HOH	0	-0.043	-0.042	7.992	-0.086	-0.086	0.000	0.000	0.000	0.000
537	B	731	HOH	0	-0.021	-0.016	17.059	-0.007	-0.007	0.000	0.000	0.000	0.000
538	B	732	HOH	0	-0.005	-0.014	22.896	-0.026	-0.026	0.000	0.000	0.000	0.000
539	B	733	HOH	0	-0.022	-0.015	17.776	-0.004	-0.004	0.000	0.000	0.000	0.000
540	B	734	HOH	0	0.017	0.008	40.363	0.003	0.003	0.000	0.000	0.000	0.000
541	B	735	HOH	0	-0.009	0.002	22.432	0.004	0.004	0.000	0.000	0.000	0.000
542	B	736	HOH	0	-0.020	-0.023	18.134	-0.020	-0.020	0.000	0.000	0.000	0.000
543	B	737	HOH	0	-0.017	-0.021	17.051	0.003	0.003	0.000	0.000	0.000	0.000
544	B	738	HOH	0	-0.027	-0.028	40.017	-0.005	-0.005	0.000	0.000	0.000	0.000
545	B	739	HOH	0	-0.003	-0.007	28.660	-0.002	-0.002	0.000	0.000	0.000	0.000
546	B	740	HOH	0	0.001	-0.006	29.328	0.003	0.003	0.000	0.000	0.000	0.000
547	B	741	HOH	0	-0.003	0.002	16.258	-0.014	-0.014	0.000	0.000	0.000	0.000
548	B	742	HOH	0	-0.042	-0.030	31.668	0.010	0.010	0.000	0.000	0.000	0.000
549	B	743	HOH	0	-0.007	-0.009	7.872	-0.001	-0.001	0.000	0.000	0.000	0.000
550	B	744	HOH	0	-0.012	0.000	17.404	0.024	0.024	0.000	0.000	0.000	0.000
551	B	745	HOH	0	-0.023	-0.016	26.134	0.000	0.000	0.000	0.000	0.000	0.000
552	B	746	HOH	0	-0.031	-0.025	17.816	0.008	0.008	0.000	0.000	0.000	0.000
553	B	747	HOH	0	-0.012	-0.015	38.546	-0.005	-0.005	0.000	0.000	0.000	0.000
554	B	748	HOH	0	-0.012	-0.010	14.725	0.041	0.041	0.000	0.000	0.000	0.000
555	B	749	HOH	0	-0.019	-0.021	39.093	0.000	0.000	0.000	0.000	0.000	0.000
556	B	750	HOH	0	-0.012	-0.014	46.109	-0.003	-0.003	0.000	0.000	0.000	0.000
557	B	751	HOH	0	-0.004	-0.010	18.945	-0.008	-0.008	0.000	0.000	0.000	0.000
558	B	752	HOH	0	0.025	0.012	42.215	0.003	0.003	0.000	0.000	0.000	0.000
559	B	753	HOH	0	-0.041	-0.040	24.257	0.020	0.020	0.000	0.000	0.000	0.000
560	B	754	HOH	0	-0.010	-0.007	23.373	-0.004	-0.004	0.000	0.000	0.000	0.000
561	B	755	HOH	0	-0.032	-0.023	25.083	-0.008	-0.008	0.000	0.000	0.000	0.000
562	B	756	HOH	0	-0.005	-0.013	20.456	-0.016	-0.016	0.000	0.000	0.000	0.000
563	B	757	HOH	0	0.006	0.001	42.450	0.001	0.001	0.000	0.000	0.000	0.000
564	B	758	HOH	0	0.005	0.000	27.260	0.008	0.008	0.000	0.000	0.000	0.000
565	B	759	HOH	0	-0.006	-0.002	27.411	-0.009	-0.009	0.000	0.000	0.000	0.000
566	B	760	HOH	0	-0.019	-0.014	13.683	0.016	0.016	0.000	0.000	0.000	0.000
567	B	761	HOH	0	0.027	0.020	18.319	-0.001	-0.001	0.000	0.000	0.000	0.000
568	B	762	HOH	0	-0.030	-0.023	20.946	-0.028	-0.028	0.000	0.000	0.000	0.000
569	B	763	HOH	0	-0.041	-0.030	44.363	-0.001	-0.001	0.000	0.000	0.000	0.000
570	B	764	HOH	0	-0.003	-0.008	31.851	0.007	0.007	0.000	0.000	0.000	0.000
571	B	765	HOH	0	0.029	0.027	28.716	0.003	0.003	0.000	0.000	0.000	0.000
572	B	766	HOH	0	-0.023	-0.018	43.982	-0.001	-0.001	0.000	0.000	0.000	0.000
573	B	767	HOH	0	-0.017	-0.014	44.644	-0.001	-0.001	0.000	0.000	0.000	0.000
574	B	768	HOH	0	-0.013	-0.008	44.967	0.001	0.001	0.000	0.000	0.000	0.000
575	B	769	HOH	0	0.022	0.021	22.501	-0.001	-0.001	0.000	0.000	0.000	0.000
576	B	770	HOH	0	-0.027	-0.020	11.741	-0.031	-0.031	0.000	0.000	0.000	0.000
577	B	771	HOH	0	-0.026	-0.016	12.836	0.016	0.016	0.000	0.000	0.000	0.000
578	B	772	HOH	0	-0.018	-0.024	16.629	0.023	0.023	0.000	0.000	0.000	0.000
579	B	773	HOH	0	-0.021	-0.015	36.579	-0.007	-0.007	0.000	0.000	0.000	0.000
580	B	774	HOH	0	-0.050	-0.039	39.762	0.004	0.004	0.000	0.000	0.000	0.000
581	B	775	HOH	0	-0.002	-0.006	25.201	0.004	0.004	0.000	0.000	0.000	0.000
582	B	776	HOH	0	0.017	0.004	16.497	0.017	0.017	0.000	0.000	0.000	0.000
583	B	777	HOH	0	-0.024	-0.024	28.564	-0.003	-0.003	0.000	0.000	0.000	0.000
584	B	778	HOH	0	0.002	-0.003	43.274	0.004	0.004	0.000	0.000	0.000	0.000
585	B	779	HOH	0	0.032	0.022	9.946	-0.073	-0.073	0.000	0.000	0.000	0.000
586	B	780	HOH	0	0.011	0.007	10.914	-0.041	-0.041	0.000	0.000	0.000	0.000
587	B	781	HOH	0	-0.012	-0.015	43.039	0.001	0.001	0.000	0.000	0.000	0.000
588	B	782	HOH	0	0.057	0.031	22.881	0.021	0.021	0.000	0.000	0.000	0.000
589	B	783	HOH	0	0.002	0.001	21.910	-0.006	-0.006	0.000	0.000	0.000	0.000
590	B	784	HOH	0	-0.015	-0.010	42.465	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)