FMO DATABASE

FMODB ID: 8296Y

Calculation Name: 7CB7-B-Xray346

Preferred Name:

Target Type:

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

ligand 3-letter code: B1S

PDB ID: 7CB7

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2022-11-30

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	-5690418.203283
FMO2-HF: Nuclear repulsion	5545860.658069
FMO2-HF: Total energy	-144557.545215
FMO2-MP2: Total energy	-144959.990279

3D Structure

Snapshot

Ligand structure

K36

Ligand Interaction

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-127.904348	-92.052774	61.074688	-30.119098	-66.807165	0.058203

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-161.9	-126.321	89.639	-45.3	-79.918	-0.113

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.128 / q_NPA : -0.101

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	-0.012	3.449	-1.412	-0.903	0.003	-0.106	-0.406	0.000
28	B	28	ASN	0	-0.007	-0.021	5.067	-0.902	-0.820	-0.001	-0.002	-0.078	0.000
41	B	41	HIS	0	-0.013	-0.024	2.612	-6.503	-2.466	1.963	-1.575	-4.425	-0.013
42	B	42	VAL	0	0.051	0.026	4.397	0.051	0.227	-0.001	-0.023	-0.152	0.000
44	B	44	CYS	0	-0.057	-0.001	4.777	0.148	0.223	-0.001	-0.003	-0.070	0.000
49	B	49	MET	0	-0.045	-0.018	2.387	-2.172	-1.138	2.452	-0.539	-2.947	0.000
50	B	50	LEU	0	-0.008	0.016	3.875	-1.127	-0.843	0.004	-0.055	-0.233	0.000
52	B	52	PRO	0	0.014	0.045	4.435	0.217	0.288	-0.001	-0.004	-0.066	0.000
54	B	54	TYR	0	0.041	-0.032	3.374	-0.206	0.149	0.008	-0.077	-0.286	0.000
140	B	140	PHE	0	0.034	-0.004	2.652	-3.148	-1.742	0.906	-0.779	-1.533	0.009
141	B	141	LEU	0	0.042	0.041	2.942	-6.084	-3.373	0.391	-1.137	-1.965	0.000
142	B	142	ASN	0	0.045	0.017	2.115	-2.056	3.289	7.226	-3.870	-8.701	-0.004
143	B	143	GLY	0	0.061	0.043	2.549	-1.070	-0.588	0.956	0.108	-1.547	0.005
144	B	144	SER	0	-0.025	-0.014	2.343	-0.323	1.785	1.607	-0.910	-2.805	0.003
146	B	146	GLY	0	0.045	-0.003	3.544	-2.080	-0.693	0.003	-0.448	-0.942	0.001
163	B	163	HIS	0	-0.006	-0.005	1.848	-19.604	-21.472	9.720	-3.666	-4.186	0.039
164	B	164	HIS	0	0.000	-0.006	2.984	-3.232	-2.001	0.059	-0.412	-0.878	0.000
165	B	165	MET	0	0.025	0.016	1.970	-22.699	-18.969	12.494	-6.477	-9.746	-0.029
166	B	166	GLU	-1	-0.754	-0.831	2.110	-21.287	-15.629	9.132	-4.033	-10.757	-0.007
167	B	167	LEU	0	0.042	0.046	2.465	-8.793	-6.463	1.275	-1.250	-2.354	-0.018
168	B	168	PRO	0	0.048	0.017	5.101	-0.593	-0.458	-0.001	-0.004	-0.130	0.000
172	B	172	HIS	1	0.785	0.883	2.750	-10.154	-7.983	0.427	-0.887	-1.711	0.008
181	B	181	PHE	0	0.011	-0.008	4.341	0.054	0.175	-0.001	-0.008	-0.113	0.000
187	B	187	ASP	-1	-0.707	-0.801	2.215	-3.197	-2.702	1.637	-0.786	-1.347	0.001
188	B	188	ARG	1	0.906	0.951	2.240	0.196	0.621	2.766	-0.451	-2.740	-0.014
189	B	189	GLN	0	0.007	0.016	1.961	-11.555	-10.611	8.053	-2.664	-6.333	-0.038
190	B	190	THR	0	-0.031	-0.015	4.209	0.385	0.691	0.001	-0.062	-0.246	0.000
192	B	192	GLN	0	0.054	0.032	4.730	0.882	0.997	-0.001	-0.001	-0.113	0.000
328	B	522	HOH	0	-0.022	-0.021	2.560	-3.404	-2.171	0.759	-0.824	-1.169	-0.012
360	B	554	HOH	0	0.012	0.006	1.774	-10.098	-14.108	9.916	-3.682	-2.225	-0.037
374	B	568	HOH	0	-0.050	-0.048	2.461	-2.480	-0.200	1.003	-1.653	-1.630	-0.014
380	B	574	HOH	0	-0.056	-0.046	3.745	0.736	0.857	0.000	-0.039	-0.082	0.000
386	B	580	HOH	0	-0.010	-0.008	2.226	-0.855	1.304	1.472	-1.674	-1.956	-0.016
450	B	644	HOH	0	0.012	0.001	2.318	0.487	1.262	0.699	-0.507	-0.966	-0.002
452	B	646	HOH	0	-0.018	-0.023	2.602	-4.417	-1.609	0.943	-1.753	-1.998	-0.010
472	B	666	HOH	0	0.011	-0.002	1.693	-12.795	-18.437	13.771	-5.047	-3.082	0.035
1	B	1	SER	0	-0.023	-0.013	33.611	-0.004	-0.004	0.000	0.000	0.000	0.000
2	B	2	GLY	0	0.021	0.014	29.540	-0.005	-0.005	0.000	0.000	0.000	0.000
3	B	3	PHE	0	-0.015	0.009	26.770	-0.002	-0.002	0.000	0.000	0.000	0.000
4	B	4	ARG	1	0.966	0.994	23.264	-0.725	-0.725	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.859	0.947	18.557	-1.070	-1.070	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.038	-0.008	21.168	-0.003	-0.003	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.069	0.050	17.497	-0.001	-0.001	0.000	0.000	0.000	0.000
8	B	8	PHE	0	-0.001	-0.002	19.062	-0.164	-0.164	0.000	0.000	0.000	0.000
9	B	9	PRO	0	-0.008	-0.012	19.825	0.095	0.095	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.042	0.009	17.880	-0.033	-0.033	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.032	0.025	19.502	0.026	0.026	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.880	0.937	21.357	-0.670	-0.670	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.057	0.039	15.379	-0.060	-0.060	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.771	-0.844	16.612	1.268	1.268	0.000	0.000	0.000	0.000
15	B	15	GLY	0	0.034	0.039	17.305	0.001	0.001	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.054	-0.016	17.018	-0.119	-0.119	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.028	0.026	10.778	-0.016	-0.016	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.013	0.010	12.724	-0.145	-0.145	0.000	0.000	0.000	0.000
19	B	19	GLN	0	-0.016	-0.016	9.665	0.346	0.346	0.000	0.000	0.000	0.000
20	B	20	VAL	0	0.007	-0.002	9.138	-0.132	-0.132	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.018	0.012	8.564	-0.116	-0.116	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.076	-0.023	10.300	-0.005	-0.005	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.012	0.027	11.344	-0.068	-0.068	0.000	0.000	0.000	0.000
24	B	24	THR	0	0.020	0.024	11.406	0.044	0.044	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.002	0.030	5.967	0.350	0.350	0.000	0.000	0.000	0.000
26	B	26	THR	0	0.019	0.003	6.150	-0.061	-0.061	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.020	0.003	7.705	-0.427	-0.427	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.012	0.000	10.702	0.185	0.185	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.018	-0.019	14.053	-0.157	-0.157	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.018	0.011	17.292	0.057	0.057	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.657	-0.771	20.517	0.291	0.291	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.773	-0.809	22.530	0.191	0.191	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.013	0.005	18.587	-0.055	-0.055	0.000	0.000	0.000	0.000
36	B	36	VAL	0	0.012	0.006	13.720	0.087	0.087	0.000	0.000	0.000	0.000
37	B	37	TYR	0	-0.027	-0.018	14.168	-0.157	-0.157	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.010	-0.001	8.837	0.301	0.301	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.036	0.024	5.558	0.048	0.048	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.819	0.886	6.267	1.473	1.473	0.000	0.000	0.000	0.000
43	B	43	ILE	0	-0.028	-0.005	7.504	0.367	0.367	0.000	0.000	0.000	0.000
45	B	45	THR	0	0.050	0.013	7.017	0.164	0.164	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.021	-0.028	6.330	-0.213	-0.213	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.855	-0.922	6.491	-1.833	-1.833	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.796	-0.817	7.071	-1.251	-1.251	0.000	0.000	0.000	0.000
51	B	51	ASN	0	-0.045	-0.029	6.683	-0.008	-0.008	0.000	0.000	0.000	0.000
53	B	53	ASN	0	0.026	0.013	7.674	0.026	0.026	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.796	-0.844	10.129	-0.742	-0.742	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.813	-0.901	13.880	-0.559	-0.559	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.059	-0.022	8.651	0.073	0.073	0.000	0.000	0.000	0.000
58	B	58	LEU	0	0.033	0.019	12.166	0.056	0.056	0.000	0.000	0.000	0.000
59	B	59	ILE	0	-0.031	-0.007	13.756	0.088	0.088	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.846	0.919	15.163	0.622	0.622	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.805	0.925	12.365	0.633	0.633	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.010	-0.006	16.474	0.032	0.032	0.000	0.000	0.000	0.000
63	B	63	ASN	0	-0.037	-0.019	18.418	-0.037	-0.037	0.000	0.000	0.000	0.000
64	B	64	HIS	0	0.080	0.047	19.375	0.026	0.026	0.000	0.000	0.000	0.000
65	B	65	ASN	0	0.003	0.005	16.272	-0.003	-0.003	0.000	0.000	0.000	0.000
66	B	66	PHE	0	0.037	0.015	12.570	-0.025	-0.025	0.000	0.000	0.000	0.000
67	B	67	LEU	0	0.029	0.030	13.972	0.055	0.055	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.007	0.003	13.299	0.031	0.031	0.000	0.000	0.000	0.000
69	B	69	GLN	0	-0.028	-0.032	14.011	0.009	0.009	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.062	0.046	14.425	0.108	0.108	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.029	0.026	15.377	-0.058	-0.058	0.000	0.000	0.000	0.000
72	B	72	ASN	0	0.020	0.014	15.501	0.011	0.011	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.018	0.013	18.057	-0.078	-0.078	0.000	0.000	0.000	0.000
74	B	74	GLN	0	-0.027	0.001	18.275	-0.002	-0.002	0.000	0.000	0.000	0.000
75	B	75	LEU	0	0.014	0.026	17.537	-0.006	-0.006	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.875	0.942	19.265	-0.131	-0.131	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.000	0.011	17.303	0.008	0.008	0.000	0.000	0.000	0.000
78	B	78	ILE	0	0.002	0.002	20.601	-0.021	-0.021	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.000	0.006	21.874	-0.012	-0.012	0.000	0.000	0.000	0.000
80	B	80	HIS	1	0.837	0.935	16.042	0.304	0.304	0.000	0.000	0.000	0.000
81	B	81	SER	0	0.011	0.013	16.784	-0.002	-0.002	0.000	0.000	0.000	0.000
82	B	82	MET	0	-0.008	0.018	11.044	-0.088	-0.088	0.000	0.000	0.000	0.000
83	B	83	GLN	0	0.020	0.027	13.390	0.084	0.084	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.017	0.002	12.504	-0.059	-0.059	0.000	0.000	0.000	0.000
85	B	85	CYS	0	0.004	0.021	6.950	-0.164	-0.164	0.000	0.000	0.000	0.000
86	B	86	VAL	0	-0.019	-0.009	7.922	-0.309	-0.309	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.019	-0.007	10.499	0.028	0.028	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.851	0.911	12.091	0.171	0.171	0.000	0.000	0.000	0.000
89	B	89	LEU	0	-0.008	-0.002	13.903	-0.056	-0.056	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.871	0.934	17.753	-0.035	-0.035	0.000	0.000	0.000	0.000
91	B	91	VAL	0	0.029	0.001	18.593	-0.035	-0.035	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.745	-0.808	21.642	0.190	0.190	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.018	-0.012	22.819	0.001	0.001	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.029	0.003	22.897	0.018	0.018	0.000	0.000	0.000	0.000
95	B	95	ASN	0	0.007	0.003	19.800	-0.023	-0.023	0.000	0.000	0.000	0.000
96	B	96	PRO	0	0.028	0.012	23.012	0.003	0.003	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.792	0.905	22.008	-0.540	-0.540	0.000	0.000	0.000	0.000
98	B	98	THR	0	0.021	0.033	22.625	0.075	0.075	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.001	0.023	21.921	-0.038	-0.038	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.869	0.924	24.918	-0.445	-0.445	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.077	-0.059	21.841	0.075	0.075	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.901	0.946	22.632	-0.563	-0.563	0.000	0.000	0.000	0.000
103	B	103	PHE	0	0.004	0.013	18.476	0.105	0.105	0.000	0.000	0.000	0.000
104	B	104	VAL	0	-0.015	0.001	19.606	-0.076	-0.076	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.853	0.915	14.036	-0.222	-0.222	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.035	0.002	16.041	-0.073	-0.073	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.094	0.037	19.408	-0.040	-0.040	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.038	0.021	18.824	0.114	0.114	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.036	0.007	19.053	-0.086	-0.086	0.000	0.000	0.000	0.000
110	B	110	GLN	0	-0.046	-0.007	19.584	-0.068	-0.068	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.045	-0.047	17.620	0.118	0.118	0.000	0.000	0.000	0.000
112	B	112	PHE	0	0.032	0.010	11.753	-0.119	-0.119	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.026	0.026	15.222	0.110	0.110	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.014	0.010	8.942	-0.075	-0.075	0.000	0.000	0.000	0.000
115	B	115	LEU	0	-0.016	0.001	12.332	-0.132	-0.132	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.061	0.053	8.534	0.253	0.253	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.044	-0.003	8.663	-1.079	-1.079	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.028	-0.005	5.039	2.023	2.023	0.000	0.000	0.000	0.000
119	B	119	ASN	0	0.023	0.021	7.254	-0.527	-0.527	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.085	0.058	8.780	-0.348	-0.348	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.023	-0.003	10.754	-0.255	-0.255	0.000	0.000	0.000	0.000
122	B	122	PRO	0	-0.009	-0.023	11.847	0.414	0.414	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.063	-0.007	11.331	-0.191	-0.191	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.046	0.019	12.885	-0.284	-0.284	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.018	-0.005	12.922	0.311	0.311	0.000	0.000	0.000	0.000
126	B	126	TYR	0	-0.041	-0.004	7.316	-0.549	-0.549	0.000	0.000	0.000	0.000
127	B	127	GLN	0	0.002	-0.004	14.100	0.225	0.225	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.038	-0.007	12.238	0.184	0.184	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.025	0.001	14.207	-0.222	-0.222	0.000	0.000	0.000	0.000
130	B	130	MET	0	0.005	0.050	12.669	0.158	0.158	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.714	0.820	13.814	-1.030	-1.030	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.038	0.025	16.260	-0.004	-0.004	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.040	0.008	14.104	0.132	0.132	0.000	0.000	0.000	0.000
134	B	134	PHE	0	0.012	-0.004	13.672	-0.058	-0.058	0.000	0.000	0.000	0.000
135	B	135	THR	0	0.021	0.011	10.593	0.114	0.114	0.000	0.000	0.000	0.000
136	B	136	ILE	0	0.003	0.007	7.967	-0.216	-0.216	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.909	0.958	8.992	-0.584	-0.584	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.042	0.018	9.547	0.244	0.244	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.035	-0.008	7.116	0.611	0.611	0.000	0.000	0.000	0.000
147	B	147	SER	0	-0.057	-0.018	6.547	-0.681	-0.681	0.000	0.000	0.000	0.000
148	B	148	VAL	0	-0.010	-0.018	8.509	-0.033	-0.033	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.022	-0.019	11.188	0.319	0.319	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.021	-0.027	13.304	-0.321	-0.321	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.022	0.023	17.096	0.028	0.028	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.029	-0.013	20.458	-0.023	-0.023	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.809	-0.855	23.625	0.475	0.475	0.000	0.000	0.000	0.000
154	B	154	TYR	0	0.068	0.033	27.191	-0.022	-0.022	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.836	-0.894	28.098	0.471	0.471	0.000	0.000	0.000	0.000
156	B	156	CYS	0	0.009	0.046	24.952	0.012	0.012	0.000	0.000	0.000	0.000
157	B	157	VAL	0	0.010	0.019	19.508	0.029	0.029	0.000	0.000	0.000	0.000
158	B	158	SER	0	-0.002	-0.011	21.358	-0.083	-0.083	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.029	0.007	16.042	0.105	0.105	0.000	0.000	0.000	0.000
160	B	160	CYS	0	0.005	0.005	15.484	-0.124	-0.124	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.022	0.013	6.679	-0.697	-0.697	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.011	0.022	8.943	-0.036	-0.036	0.000	0.000	0.000	0.000
169	B	169	THR	0	-0.023	-0.011	6.311	0.132	0.132	0.000	0.000	0.000	0.000
170	B	170	GLY	0	0.012	0.019	5.981	0.444	0.444	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.032	-0.006	6.059	1.122	1.122	0.000	0.000	0.000	0.000
173	B	173	ALA	0	0.065	0.024	6.058	-1.731	-1.731	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.004	-0.009	6.467	0.620	0.620	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.011	0.017	7.704	-0.356	-0.356	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.687	-0.808	10.150	0.649	0.649	0.000	0.000	0.000	0.000
177	B	177	LEU	0	-0.001	-0.004	12.397	-0.090	-0.090	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.790	-0.789	14.686	0.081	0.081	0.000	0.000	0.000	0.000
179	B	179	GLY	0	0.025	0.018	10.673	-0.126	-0.126	0.000	0.000	0.000	0.000
180	B	180	ASN	0	-0.016	-0.015	10.606	-0.273	-0.273	0.000	0.000	0.000	0.000
182	B	182	TYR	0	-0.071	-0.021	10.404	-0.093	-0.093	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.081	0.036	11.115	0.095	0.095	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.008	0.010	11.888	-0.070	-0.070	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.033	0.004	6.766	-0.148	-0.148	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.018	0.025	5.915	0.130	0.130	0.000	0.000	0.000	0.000
191	B	191	ALA	0	0.006	-0.003	7.064	-0.287	-0.287	0.000	0.000	0.000	0.000
193	B	193	ALA	0	0.017	0.003	7.723	-0.428	-0.428	0.000	0.000	0.000	0.000
194	B	194	ALA	0	-0.007	0.013	9.965	0.169	0.169	0.000	0.000	0.000	0.000
195	B	195	GLY	0	0.026	0.028	11.938	-0.111	-0.111	0.000	0.000	0.000	0.000
196	B	196	THR	0	0.015	0.010	15.752	0.064	0.064	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.747	-0.821	16.747	0.650	0.650	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.010	-0.013	18.650	-0.060	-0.060	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.029	-0.017	20.999	0.098	0.098	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.026	0.005	18.845	-0.045	-0.045	0.000	0.000	0.000	0.000
201	B	201	THR	0	-0.004	-0.033	23.425	0.018	0.018	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.014	0.012	25.558	-0.007	-0.007	0.000	0.000	0.000	0.000
203	B	203	ASN	0	-0.001	-0.022	21.622	-0.043	-0.043	0.000	0.000	0.000	0.000
204	B	204	VAL	0	-0.014	0.018	25.674	0.003	0.003	0.000	0.000	0.000	0.000
205	B	205	LEU	0	0.003	0.001	27.483	-0.015	-0.015	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.020	0.019	27.476	-0.014	-0.014	0.000	0.000	0.000	0.000
207	B	207	TRP	0	-0.030	-0.020	26.763	-0.013	-0.013	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.025	0.012	28.879	-0.015	-0.015	0.000	0.000	0.000	0.000
209	B	209	TYR	0	-0.002	-0.030	32.320	-0.013	-0.013	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.013	0.004	30.045	-0.010	-0.010	0.000	0.000	0.000	0.000
211	B	211	ALA	0	-0.007	0.008	32.099	-0.008	-0.008	0.000	0.000	0.000	0.000
212	B	212	VAL	0	0.015	0.007	33.846	-0.015	-0.015	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.009	0.013	33.870	-0.016	-0.016	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.063	-0.035	32.928	-0.008	-0.008	0.000	0.000	0.000	0.000
215	B	215	GLY	0	-0.028	0.004	36.657	-0.010	-0.010	0.000	0.000	0.000	0.000
216	B	216	ASP	-1	-0.829	-0.876	35.066	0.247	0.247	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.884	0.904	36.785	-0.190	-0.190	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.077	-0.046	35.390	-0.019	-0.019	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.035	0.026	35.543	-0.013	-0.013	0.000	0.000	0.000	0.000
220	B	220	LEU	0	-0.002	0.007	38.797	-0.003	-0.003	0.000	0.000	0.000	0.000
221	B	221	ASN	0	0.003	0.000	40.773	-0.008	-0.008	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.855	0.936	43.275	-0.102	-0.102	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.020	-0.001	43.264	-0.009	-0.009	0.000	0.000	0.000	0.000
224	B	224	THR	0	0.050	0.007	42.535	0.009	0.009	0.000	0.000	0.000	0.000
225	B	225	THR	0	0.000	0.010	38.703	-0.013	-0.013	0.000	0.000	0.000	0.000
226	B	226	THR	0	0.020	0.016	41.457	0.010	0.010	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.051	0.015	34.639	0.004	0.004	0.000	0.000	0.000	0.000
228	B	228	ASN	0	-0.002	-0.003	36.612	0.005	0.005	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.715	-0.799	37.596	0.068	0.068	0.000	0.000	0.000	0.000
230	B	230	PHE	0	-0.029	0.010	32.208	-0.003	-0.003	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.042	0.017	33.162	0.014	0.014	0.000	0.000	0.000	0.000
232	B	232	LEU	0	0.007	0.003	33.233	-0.005	-0.005	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.026	0.004	35.144	-0.016	-0.016	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.027	0.009	30.827	-0.006	-0.006	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.024	0.013	29.074	0.001	0.001	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.866	0.940	29.119	-0.045	-0.045	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.003	0.003	29.913	-0.017	-0.017	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.020	0.002	24.352	0.009	0.009	0.000	0.000	0.000	0.000
239	B	239	TYR	0	-0.001	-0.009	25.293	0.044	0.044	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.763	-0.775	23.561	0.234	0.234	0.000	0.000	0.000	0.000
241	B	241	PRO	0	0.006	0.029	26.697	-0.001	-0.001	0.000	0.000	0.000	0.000
242	B	242	LEU	0	-0.012	-0.002	28.642	0.032	0.032	0.000	0.000	0.000	0.000
243	B	243	THR	0	0.016	0.002	28.455	-0.031	-0.031	0.000	0.000	0.000	0.000
244	B	244	GLN	0	0.050	0.029	31.410	-0.002	-0.002	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.761	-0.822	30.008	0.263	0.263	0.000	0.000	0.000	0.000
246	B	246	HIS	0	-0.019	-0.006	25.867	-0.008	-0.008	0.000	0.000	0.000	0.000
247	B	247	VAL	0	0.050	0.027	30.557	0.012	0.012	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.744	-0.792	33.387	0.226	0.226	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.018	0.004	27.435	0.006	0.006	0.000	0.000	0.000	0.000
250	B	250	LEU	0	0.025	0.027	30.391	0.024	0.024	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.036	0.046	32.985	-0.009	-0.009	0.000	0.000	0.000	0.000
252	B	252	PRO	0	0.052	0.027	34.064	-0.012	-0.012	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.023	0.033	30.722	-0.006	-0.006	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.020	-0.007	35.340	-0.017	-0.017	0.000	0.000	0.000	0.000
255	B	255	ALA	0	-0.010	0.011	38.052	-0.015	-0.015	0.000	0.000	0.000	0.000
256	B	256	GLN	0	0.025	0.026	35.928	0.001	0.001	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.061	-0.053	37.180	-0.012	-0.012	0.000	0.000	0.000	0.000
258	B	258	GLY	0	0.018	0.031	40.118	-0.011	-0.011	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.017	0.013	39.490	-0.014	-0.014	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.046	0.052	39.602	0.015	0.015	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.032	0.010	35.022	0.003	0.003	0.000	0.000	0.000	0.000
262	B	262	LEU	0	0.004	-0.001	37.119	0.004	0.004	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.739	-0.808	39.292	0.141	0.141	0.000	0.000	0.000	0.000
264	B	264	MET	0	-0.005	0.025	34.733	-0.006	-0.006	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.077	-0.035	35.234	0.007	0.007	0.000	0.000	0.000	0.000
266	B	266	ALA	0	0.023	0.016	36.280	-0.006	-0.006	0.000	0.000	0.000	0.000
267	B	267	SER	0	0.008	0.013	37.445	-0.010	-0.010	0.000	0.000	0.000	0.000
268	B	268	LEU	0	0.021	0.009	30.348	-0.003	-0.003	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.842	0.907	34.456	-0.104	-0.104	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.801	-0.848	36.278	0.117	0.117	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.022	-0.005	33.369	-0.006	-0.006	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.042	-0.010	30.277	-0.006	-0.006	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.035	-0.002	33.886	-0.009	-0.009	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.017	-0.004	37.265	-0.011	-0.011	0.000	0.000	0.000	0.000
275	B	275	GLY	0	0.054	0.052	34.272	-0.006	-0.006	0.000	0.000	0.000	0.000
276	B	276	MET	0	-0.004	-0.009	30.899	0.003	0.003	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.056	-0.026	34.953	-0.004	-0.004	0.000	0.000	0.000	0.000
278	B	278	GLY	0	-0.005	0.004	36.448	-0.003	-0.003	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.910	0.976	36.456	-0.153	-0.153	0.000	0.000	0.000	0.000
280	B	280	THR	0	0.006	-0.001	32.073	-0.003	-0.003	0.000	0.000	0.000	0.000
281	B	281	ILE	0	-0.004	0.011	31.653	-0.013	-0.013	0.000	0.000	0.000	0.000
282	B	282	LEU	0	-0.012	-0.006	29.553	0.024	0.024	0.000	0.000	0.000	0.000
283	B	283	GLY	0	0.058	0.039	29.857	0.032	0.032	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.035	-0.008	26.768	-0.009	-0.009	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.055	0.019	28.770	-0.019	-0.019	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.040	-0.011	23.570	-0.028	-0.028	0.000	0.000	0.000	0.000
287	B	287	LEU	0	0.013	0.011	27.154	0.030	0.030	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.691	-0.785	21.185	0.745	0.745	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.755	-0.812	20.508	0.619	0.619	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.714	-0.802	16.148	1.392	1.392	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.043	-0.019	20.466	0.093	0.093	0.000	0.000	0.000	0.000
292	B	292	THR	0	0.032	0.005	21.946	-0.072	-0.072	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.033	-0.011	24.518	0.001	0.001	0.000	0.000	0.000	0.000
294	B	294	PHE	0	0.040	0.019	25.502	-0.019	-0.019	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.758	-0.810	22.202	0.878	0.878	0.000	0.000	0.000	0.000
296	B	296	VAL	0	0.014	0.024	25.295	0.003	0.003	0.000	0.000	0.000	0.000
297	B	297	VAL	0	0.069	0.033	28.467	-0.009	-0.009	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.870	0.948	21.757	-0.883	-0.883	0.000	0.000	0.000	0.000
299	B	299	GLN	0	-0.064	-0.037	25.044	-0.028	-0.028	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.033	-0.019	28.735	-0.021	-0.021	0.000	0.000	0.000	0.000
301	B	301	SER	0	-0.030	-0.024	31.901	-0.029	-0.029	0.000	0.000	0.000	0.000
302	B	302	GLY	0	0.018	0.028	31.388	-0.014	-0.014	0.000	0.000	0.000	0.000
303	B	303	VAL	0	-0.004	0.015	29.214	-0.006	-0.006	0.000	0.000	0.000	0.000
304	B	304	THR	0	-0.029	-0.002	29.063	0.040	0.040	0.000	0.000	0.000	0.000
305	B	305	PHE	0	-0.028	-0.010	26.470	0.007	0.007	0.000	0.000	0.000	0.000
307	B	501	HOH	0	-0.001	-0.003	27.295	0.007	0.007	0.000	0.000	0.000	0.000
308	B	502	HOH	0	-0.013	-0.030	16.713	-0.018	-0.018	0.000	0.000	0.000	0.000
309	B	503	HOH	0	0.014	0.006	27.782	0.021	0.021	0.000	0.000	0.000	0.000
310	B	504	HOH	0	-0.013	-0.028	16.865	0.008	0.008	0.000	0.000	0.000	0.000
311	B	505	HOH	0	-0.009	-0.015	20.389	0.048	0.048	0.000	0.000	0.000	0.000
312	B	506	HOH	0	-0.048	-0.049	33.808	-0.009	-0.009	0.000	0.000	0.000	0.000
313	B	507	HOH	0	0.043	0.028	53.772	0.002	0.002	0.000	0.000	0.000	0.000
314	B	508	HOH	0	-0.027	-0.038	39.049	0.001	0.001	0.000	0.000	0.000	0.000
315	B	509	HOH	0	0.004	-0.012	26.473	-0.006	-0.006	0.000	0.000	0.000	0.000
316	B	510	HOH	0	-0.008	-0.013	8.645	-0.048	-0.048	0.000	0.000	0.000	0.000
317	B	511	HOH	0	-0.016	-0.006	20.870	0.000	0.000	0.000	0.000	0.000	0.000
318	B	512	HOH	0	-0.042	-0.031	11.086	0.072	0.072	0.000	0.000	0.000	0.000
319	B	513	HOH	0	-0.032	-0.039	37.162	0.003	0.003	0.000	0.000	0.000	0.000
320	B	514	HOH	0	-0.011	-0.004	24.470	0.009	0.009	0.000	0.000	0.000	0.000
321	B	515	HOH	0	-0.018	-0.033	23.725	-0.002	-0.002	0.000	0.000	0.000	0.000
322	B	516	HOH	0	0.012	0.002	26.889	-0.009	-0.009	0.000	0.000	0.000	0.000
323	B	517	HOH	0	-0.002	-0.020	10.856	0.061	0.061	0.000	0.000	0.000	0.000
324	B	518	HOH	0	-0.028	-0.035	43.565	0.004	0.004	0.000	0.000	0.000	0.000
325	B	519	HOH	0	0.002	-0.013	19.718	-0.005	-0.005	0.000	0.000	0.000	0.000
326	B	520	HOH	0	-0.033	-0.027	21.738	-0.023	-0.023	0.000	0.000	0.000	0.000
327	B	521	HOH	0	0.014	-0.002	37.399	0.005	0.005	0.000	0.000	0.000	0.000
329	B	523	HOH	0	-0.039	-0.047	16.905	-0.032	-0.032	0.000	0.000	0.000	0.000
330	B	524	HOH	0	-0.018	-0.026	37.434	-0.008	-0.008	0.000	0.000	0.000	0.000
331	B	525	HOH	0	0.020	0.005	25.293	-0.021	-0.021	0.000	0.000	0.000	0.000
332	B	526	HOH	0	-0.030	-0.024	21.105	-0.016	-0.016	0.000	0.000	0.000	0.000
333	B	527	HOH	0	-0.010	-0.013	18.276	0.008	0.008	0.000	0.000	0.000	0.000
334	B	528	HOH	0	-0.032	-0.021	12.956	0.045	0.045	0.000	0.000	0.000	0.000
335	B	529	HOH	0	-0.042	-0.030	32.521	-0.004	-0.004	0.000	0.000	0.000	0.000
336	B	530	HOH	0	-0.012	-0.016	10.821	0.044	0.044	0.000	0.000	0.000	0.000
337	B	531	HOH	0	-0.005	-0.010	31.005	0.006	0.006	0.000	0.000	0.000	0.000
338	B	532	HOH	0	-0.006	-0.002	25.484	0.019	0.019	0.000	0.000	0.000	0.000
339	B	533	HOH	0	0.013	0.015	8.108	0.419	0.419	0.000	0.000	0.000	0.000
340	B	534	HOH	0	-0.019	-0.035	11.502	-0.003	-0.003	0.000	0.000	0.000	0.000
341	B	535	HOH	0	-0.013	-0.020	15.967	-0.003	-0.003	0.000	0.000	0.000	0.000
342	B	536	HOH	0	-0.007	-0.012	17.734	-0.009	-0.009	0.000	0.000	0.000	0.000
343	B	537	HOH	0	-0.029	-0.047	13.564	0.130	0.130	0.000	0.000	0.000	0.000
344	B	538	HOH	0	-0.043	-0.046	21.822	-0.009	-0.009	0.000	0.000	0.000	0.000
345	B	539	HOH	0	-0.020	-0.017	26.221	0.007	0.007	0.000	0.000	0.000	0.000
346	B	540	HOH	0	0.006	-0.008	4.911	-0.204	-0.204	0.000	0.000	0.000	0.000
347	B	541	HOH	0	-0.052	-0.051	36.188	-0.003	-0.003	0.000	0.000	0.000	0.000
348	B	542	HOH	0	-0.003	-0.006	9.085	-0.013	-0.013	0.000	0.000	0.000	0.000
349	B	543	HOH	0	-0.041	-0.034	26.855	0.010	0.010	0.000	0.000	0.000	0.000
350	B	544	HOH	0	-0.010	-0.015	19.056	-0.021	-0.021	0.000	0.000	0.000	0.000
351	B	545	HOH	0	-0.005	-0.021	39.286	-0.001	-0.001	0.000	0.000	0.000	0.000
352	B	546	HOH	0	-0.017	-0.031	24.367	0.019	0.019	0.000	0.000	0.000	0.000
353	B	547	HOH	0	-0.012	-0.018	18.201	-0.016	-0.016	0.000	0.000	0.000	0.000
354	B	548	HOH	0	0.022	-0.003	23.159	0.004	0.004	0.000	0.000	0.000	0.000
355	B	549	HOH	0	-0.003	-0.030	15.572	0.062	0.062	0.000	0.000	0.000	0.000
356	B	550	HOH	0	-0.020	-0.026	28.493	0.003	0.003	0.000	0.000	0.000	0.000
357	B	551	HOH	0	0.011	-0.003	19.705	-0.003	-0.003	0.000	0.000	0.000	0.000
358	B	552	HOH	0	0.010	0.000	7.844	0.122	0.122	0.000	0.000	0.000	0.000
359	B	553	HOH	0	-0.052	-0.053	25.348	-0.003	-0.003	0.000	0.000	0.000	0.000
361	B	555	HOH	0	0.002	-0.001	7.321	-0.071	-0.071	0.000	0.000	0.000	0.000
362	B	556	HOH	0	-0.032	-0.026	24.240	-0.030	-0.030	0.000	0.000	0.000	0.000
363	B	557	HOH	0	-0.026	-0.035	11.450	-0.055	-0.055	0.000	0.000	0.000	0.000
364	B	558	HOH	0	-0.021	-0.025	42.391	0.001	0.001	0.000	0.000	0.000	0.000
365	B	559	HOH	0	-0.030	-0.020	39.114	-0.002	-0.002	0.000	0.000	0.000	0.000
366	B	560	HOH	0	-0.005	-0.011	16.414	0.013	0.013	0.000	0.000	0.000	0.000
367	B	561	HOH	0	-0.023	-0.010	45.074	0.002	0.002	0.000	0.000	0.000	0.000
368	B	562	HOH	0	-0.016	-0.015	44.100	-0.001	-0.001	0.000	0.000	0.000	0.000
369	B	563	HOH	0	-0.028	-0.024	20.980	-0.009	-0.009	0.000	0.000	0.000	0.000
370	B	564	HOH	0	-0.005	-0.022	32.208	-0.008	-0.008	0.000	0.000	0.000	0.000
371	B	565	HOH	0	0.004	-0.009	40.180	-0.005	-0.005	0.000	0.000	0.000	0.000
372	B	566	HOH	0	0.003	-0.002	8.011	0.088	0.088	0.000	0.000	0.000	0.000
373	B	567	HOH	0	-0.015	-0.018	27.586	0.015	0.015	0.000	0.000	0.000	0.000
375	B	569	HOH	0	-0.015	-0.016	9.923	-0.014	-0.014	0.000	0.000	0.000	0.000
376	B	570	HOH	0	-0.004	-0.005	21.192	-0.025	-0.025	0.000	0.000	0.000	0.000
377	B	571	HOH	0	-0.014	-0.017	22.798	-0.001	-0.001	0.000	0.000	0.000	0.000
378	B	572	HOH	0	-0.017	-0.028	4.883	-0.385	-0.385	0.000	0.000	0.000	0.000
379	B	573	HOH	0	-0.013	-0.007	21.675	-0.012	-0.012	0.000	0.000	0.000	0.000
381	B	575	HOH	0	-0.010	-0.032	17.323	0.016	0.016	0.000	0.000	0.000	0.000
382	B	576	HOH	0	0.008	-0.006	16.723	0.006	0.006	0.000	0.000	0.000	0.000
383	B	577	HOH	0	-0.016	-0.012	18.162	-0.026	-0.026	0.000	0.000	0.000	0.000
384	B	578	HOH	0	-0.049	-0.039	8.500	-0.047	-0.047	0.000	0.000	0.000	0.000
385	B	579	HOH	0	0.004	-0.003	37.533	-0.006	-0.006	0.000	0.000	0.000	0.000
387	B	581	HOH	0	-0.027	-0.035	26.345	-0.011	-0.011	0.000	0.000	0.000	0.000
388	B	582	HOH	0	-0.003	-0.007	23.839	-0.004	-0.004	0.000	0.000	0.000	0.000
389	B	583	HOH	0	-0.021	-0.016	20.158	0.043	0.043	0.000	0.000	0.000	0.000
390	B	584	HOH	0	-0.026	-0.032	10.223	0.198	0.198	0.000	0.000	0.000	0.000
391	B	585	HOH	0	0.009	-0.010	25.276	-0.009	-0.009	0.000	0.000	0.000	0.000
392	B	586	HOH	0	-0.020	-0.014	17.353	0.026	0.026	0.000	0.000	0.000	0.000
393	B	587	HOH	0	0.008	-0.002	27.699	0.006	0.006	0.000	0.000	0.000	0.000
394	B	588	HOH	0	-0.034	-0.024	34.427	0.006	0.006	0.000	0.000	0.000	0.000
395	B	589	HOH	0	0.008	0.002	23.911	-0.006	-0.006	0.000	0.000	0.000	0.000
396	B	590	HOH	0	0.043	0.028	36.309	0.004	0.004	0.000	0.000	0.000	0.000
397	B	591	HOH	0	0.007	0.006	27.842	-0.001	-0.001	0.000	0.000	0.000	0.000
398	B	592	HOH	0	-0.050	-0.038	26.922	-0.004	-0.004	0.000	0.000	0.000	0.000
399	B	593	HOH	0	-0.057	-0.048	33.090	0.008	0.008	0.000	0.000	0.000	0.000
400	B	594	HOH	0	-0.033	-0.033	43.311	0.003	0.003	0.000	0.000	0.000	0.000
401	B	595	HOH	0	-0.016	-0.023	24.587	-0.015	-0.015	0.000	0.000	0.000	0.000
402	B	596	HOH	0	-0.004	-0.004	21.611	-0.026	-0.026	0.000	0.000	0.000	0.000
403	B	597	HOH	0	-0.061	-0.040	20.534	-0.031	-0.031	0.000	0.000	0.000	0.000
404	B	598	HOH	0	-0.002	-0.002	15.499	0.002	0.002	0.000	0.000	0.000	0.000
405	B	599	HOH	0	-0.034	-0.032	35.910	-0.003	-0.003	0.000	0.000	0.000	0.000
406	B	600	HOH	0	-0.017	-0.015	44.098	-0.001	-0.001	0.000	0.000	0.000	0.000
407	B	601	HOH	0	-0.019	-0.030	14.139	-0.067	-0.067	0.000	0.000	0.000	0.000
408	B	602	HOH	0	-0.015	-0.022	18.442	-0.006	-0.006	0.000	0.000	0.000	0.000
409	B	603	HOH	0	-0.022	-0.016	43.317	-0.001	-0.001	0.000	0.000	0.000	0.000
410	B	604	HOH	0	-0.005	-0.006	15.238	-0.027	-0.027	0.000	0.000	0.000	0.000
411	B	605	HOH	0	-0.011	-0.008	26.414	0.013	0.013	0.000	0.000	0.000	0.000
412	B	606	HOH	0	-0.030	-0.023	27.193	0.010	0.010	0.000	0.000	0.000	0.000
413	B	607	HOH	0	-0.025	-0.015	21.524	-0.022	-0.022	0.000	0.000	0.000	0.000
414	B	608	HOH	0	0.023	0.001	9.612	-0.087	-0.087	0.000	0.000	0.000	0.000
415	B	609	HOH	0	-0.041	-0.028	20.253	-0.018	-0.018	0.000	0.000	0.000	0.000
416	B	610	HOH	0	-0.006	-0.005	12.108	-0.068	-0.068	0.000	0.000	0.000	0.000
417	B	611	HOH	0	-0.038	-0.021	19.072	0.017	0.017	0.000	0.000	0.000	0.000
418	B	612	HOH	0	-0.006	-0.010	32.021	-0.013	-0.013	0.000	0.000	0.000	0.000
419	B	613	HOH	0	0.001	0.008	11.688	0.006	0.006	0.000	0.000	0.000	0.000
420	B	614	HOH	0	0.014	0.013	42.129	-0.004	-0.004	0.000	0.000	0.000	0.000
421	B	615	HOH	0	-0.043	-0.043	22.306	-0.026	-0.026	0.000	0.000	0.000	0.000
422	B	616	HOH	0	-0.009	-0.010	42.930	-0.003	-0.003	0.000	0.000	0.000	0.000
423	B	617	HOH	0	0.013	0.002	19.454	0.019	0.019	0.000	0.000	0.000	0.000
424	B	618	HOH	0	-0.027	-0.043	24.588	0.029	0.029	0.000	0.000	0.000	0.000
425	B	619	HOH	0	-0.016	-0.017	45.089	-0.003	-0.003	0.000	0.000	0.000	0.000
426	B	620	HOH	0	-0.006	-0.014	11.001	-0.033	-0.033	0.000	0.000	0.000	0.000
427	B	621	HOH	0	-0.031	-0.029	26.425	-0.010	-0.010	0.000	0.000	0.000	0.000
428	B	622	HOH	0	-0.004	0.000	13.249	-0.110	-0.110	0.000	0.000	0.000	0.000
429	B	623	HOH	0	-0.038	-0.037	19.978	0.014	0.014	0.000	0.000	0.000	0.000
430	B	624	HOH	0	-0.021	-0.019	19.760	-0.001	-0.001	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	0.026	0.001	16.272	0.008	0.008	0.000	0.000	0.000	0.000
433	B	627	HOH	0	-0.050	-0.049	26.941	0.005	0.005	0.000	0.000	0.000	0.000
434	B	628	HOH	0	-0.047	-0.028	30.223	-0.002	-0.002	0.000	0.000	0.000	0.000
435	B	629	HOH	0	-0.026	-0.036	33.276	-0.008	-0.008	0.000	0.000	0.000	0.000
436	B	630	HOH	0	0.010	0.009	19.410	-0.013	-0.013	0.000	0.000	0.000	0.000
437	B	631	HOH	0	-0.041	-0.029	19.010	0.061	0.061	0.000	0.000	0.000	0.000
438	B	632	HOH	0	0.000	-0.004	23.167	-0.004	-0.004	0.000	0.000	0.000	0.000
439	B	633	HOH	0	-0.033	-0.028	38.039	-0.003	-0.003	0.000	0.000	0.000	0.000
440	B	634	HOH	0	0.011	0.000	19.695	-0.016	-0.016	0.000	0.000	0.000	0.000
441	B	635	HOH	0	-0.019	-0.014	11.612	-0.036	-0.036	0.000	0.000	0.000	0.000
442	B	636	HOH	0	-0.033	-0.034	15.872	-0.065	-0.065	0.000	0.000	0.000	0.000
443	B	637	HOH	0	-0.021	-0.023	40.314	-0.003	-0.003	0.000	0.000	0.000	0.000
444	B	638	HOH	0	0.000	-0.020	43.464	0.004	0.004	0.000	0.000	0.000	0.000
445	B	639	HOH	0	0.017	0.008	13.938	-0.045	-0.045	0.000	0.000	0.000	0.000
446	B	640	HOH	0	-0.011	-0.010	16.619	-0.017	-0.017	0.000	0.000	0.000	0.000
447	B	641	HOH	0	-0.048	-0.042	35.905	-0.001	-0.001	0.000	0.000	0.000	0.000
448	B	642	HOH	0	-0.040	-0.032	20.139	-0.027	-0.027	0.000	0.000	0.000	0.000
449	B	643	HOH	0	-0.016	-0.020	9.745	0.018	0.018	0.000	0.000	0.000	0.000
451	B	645	HOH	0	-0.040	-0.031	12.416	-0.004	-0.004	0.000	0.000	0.000	0.000
453	B	647	HOH	0	-0.037	-0.041	27.208	0.005	0.005	0.000	0.000	0.000	0.000
454	B	648	HOH	0	-0.011	-0.026	7.224	-0.062	-0.062	0.000	0.000	0.000	0.000
455	B	649	HOH	0	-0.042	-0.037	12.910	-0.028	-0.028	0.000	0.000	0.000	0.000
456	B	650	HOH	0	0.010	-0.001	24.015	0.021	0.021	0.000	0.000	0.000	0.000
457	B	651	HOH	0	-0.045	-0.038	22.503	-0.004	-0.004	0.000	0.000	0.000	0.000
458	B	652	HOH	0	0.010	0.000	15.231	-0.028	-0.028	0.000	0.000	0.000	0.000
459	B	653	HOH	0	-0.022	-0.020	38.384	-0.008	-0.008	0.000	0.000	0.000	0.000
460	B	654	HOH	0	-0.005	-0.003	31.001	0.002	0.002	0.000	0.000	0.000	0.000
461	B	655	HOH	0	-0.027	-0.020	22.746	-0.003	-0.003	0.000	0.000	0.000	0.000
462	B	656	HOH	0	-0.020	-0.014	19.680	0.032	0.032	0.000	0.000	0.000	0.000
463	B	657	HOH	0	-0.017	-0.012	43.012	-0.006	-0.006	0.000	0.000	0.000	0.000
464	B	658	HOH	0	-0.012	-0.006	25.121	-0.006	-0.006	0.000	0.000	0.000	0.000
465	B	659	HOH	0	-0.011	-0.021	26.748	-0.007	-0.007	0.000	0.000	0.000	0.000
466	B	660	HOH	0	-0.008	-0.011	22.112	0.008	0.008	0.000	0.000	0.000	0.000
467	B	661	HOH	0	0.011	0.005	39.692	-0.004	-0.004	0.000	0.000	0.000	0.000
468	B	662	HOH	0	0.043	0.033	24.743	-0.023	-0.023	0.000	0.000	0.000	0.000
469	B	663	HOH	0	-0.040	-0.025	6.501	-0.448	-0.448	0.000	0.000	0.000	0.000
470	B	664	HOH	0	-0.011	-0.017	35.568	0.003	0.003	0.000	0.000	0.000	0.000
471	B	665	HOH	0	-0.008	-0.005	23.811	-0.007	-0.007	0.000	0.000	0.000	0.000
473	B	667	HOH	0	-0.012	-0.013	11.245	0.056	0.056	0.000	0.000	0.000	0.000
474	B	668	HOH	0	0.010	-0.002	24.616	0.033	0.033	0.000	0.000	0.000	0.000
475	B	669	HOH	0	0.007	-0.008	5.939	0.028	0.028	0.000	0.000	0.000	0.000
476	B	670	HOH	0	0.017	-0.004	8.278	-0.047	-0.047	0.000	0.000	0.000	0.000
477	B	671	HOH	0	-0.015	-0.011	39.537	-0.004	-0.004	0.000	0.000	0.000	0.000
478	B	672	HOH	0	-0.004	-0.001	14.044	-0.022	-0.022	0.000	0.000	0.000	0.000
479	B	673	HOH	0	0.041	0.026	46.270	0.004	0.004	0.000	0.000	0.000	0.000
480	B	674	HOH	0	-0.014	-0.023	18.616	0.021	0.021	0.000	0.000	0.000	0.000
481	B	675	HOH	0	0.018	0.008	29.762	0.017	0.017	0.000	0.000	0.000	0.000
482	B	676	HOH	0	-0.030	-0.026	31.555	-0.008	-0.008	0.000	0.000	0.000	0.000
483	B	677	HOH	0	0.012	-0.002	40.066	-0.001	-0.001	0.000	0.000	0.000	0.000
484	B	678	HOH	0	-0.011	-0.013	28.674	0.016	0.016	0.000	0.000	0.000	0.000
485	B	679	HOH	0	-0.012	-0.014	15.150	-0.035	-0.035	0.000	0.000	0.000	0.000
486	B	680	HOH	0	-0.004	0.000	18.750	0.003	0.003	0.000	0.000	0.000	0.000
487	B	681	HOH	0	-0.006	-0.007	41.838	-0.001	-0.001	0.000	0.000	0.000	0.000
488	B	682	HOH	0	-0.021	-0.015	16.979	-0.024	-0.024	0.000	0.000	0.000	0.000
489	B	683	HOH	0	-0.035	-0.028	12.377	-0.032	-0.032	0.000	0.000	0.000	0.000
490	B	684	HOH	0	-0.050	-0.059	20.060	-0.001	-0.001	0.000	0.000	0.000	0.000
491	B	685	HOH	0	-0.011	-0.020	9.569	0.003	0.003	0.000	0.000	0.000	0.000
492	B	686	HOH	0	-0.054	-0.046	10.065	-0.024	-0.024	0.000	0.000	0.000	0.000
493	B	687	HOH	0	0.031	0.009	21.721	0.023	0.023	0.000	0.000	0.000	0.000
494	B	688	HOH	0	0.012	-0.011	31.331	-0.003	-0.003	0.000	0.000	0.000	0.000
495	B	689	HOH	0	-0.002	-0.010	24.157	-0.013	-0.013	0.000	0.000	0.000	0.000
496	B	690	HOH	0	0.029	0.013	40.863	-0.001	-0.001	0.000	0.000	0.000	0.000
497	B	691	HOH	0	-0.005	-0.013	21.705	-0.003	-0.003	0.000	0.000	0.000	0.000
498	B	692	HOH	0	0.020	0.011	22.784	0.006	0.006	0.000	0.000	0.000	0.000
499	B	693	HOH	0	-0.016	-0.006	12.778	-0.116	-0.116	0.000	0.000	0.000	0.000
500	B	694	HOH	0	-0.009	-0.018	27.427	0.013	0.013	0.000	0.000	0.000	0.000
501	B	695	HOH	0	-0.012	-0.020	40.718	0.002	0.002	0.000	0.000	0.000	0.000
502	B	696	HOH	0	0.010	0.002	22.566	0.004	0.004	0.000	0.000	0.000	0.000
503	B	697	HOH	0	0.016	-0.007	10.047	-0.038	-0.038	0.000	0.000	0.000	0.000
504	B	698	HOH	0	-0.030	-0.029	19.641	-0.020	-0.020	0.000	0.000	0.000	0.000
505	B	699	HOH	0	-0.001	-0.013	26.568	0.003	0.003	0.000	0.000	0.000	0.000
506	B	700	HOH	0	-0.001	-0.009	7.262	0.467	0.467	0.000	0.000	0.000	0.000
507	B	701	HOH	0	-0.030	-0.029	29.151	-0.001	-0.001	0.000	0.000	0.000	0.000
508	B	702	HOH	0	-0.041	-0.032	35.745	-0.005	-0.005	0.000	0.000	0.000	0.000
509	B	703	HOH	0	0.009	-0.003	21.365	0.013	0.013	0.000	0.000	0.000	0.000
510	B	704	HOH	0	-0.026	-0.022	20.358	0.003	0.003	0.000	0.000	0.000	0.000
511	B	705	HOH	0	0.019	0.015	40.846	-0.006	-0.006	0.000	0.000	0.000	0.000
512	B	706	HOH	0	-0.017	-0.008	24.661	-0.008	-0.008	0.000	0.000	0.000	0.000
513	B	707	HOH	0	-0.039	-0.040	10.646	-0.050	-0.050	0.000	0.000	0.000	0.000
514	B	708	HOH	0	-0.028	-0.028	22.093	-0.011	-0.011	0.000	0.000	0.000	0.000
515	B	709	HOH	0	0.008	0.000	15.786	-0.018	-0.018	0.000	0.000	0.000	0.000
516	B	710	HOH	0	-0.019	-0.008	18.281	-0.011	-0.011	0.000	0.000	0.000	0.000
517	B	711	HOH	0	-0.017	-0.017	11.242	0.057	0.057	0.000	0.000	0.000	0.000
518	B	712	HOH	0	-0.030	-0.033	29.433	0.008	0.008	0.000	0.000	0.000	0.000
519	B	713	HOH	0	-0.016	-0.014	16.481	-0.023	-0.023	0.000	0.000	0.000	0.000
520	B	714	HOH	0	-0.021	-0.014	19.422	-0.019	-0.019	0.000	0.000	0.000	0.000
521	B	715	HOH	0	-0.023	-0.019	4.999	-0.222	-0.222	0.000	0.000	0.000	0.000
522	B	716	HOH	0	-0.045	-0.041	22.255	-0.016	-0.016	0.000	0.000	0.000	0.000
523	B	717	HOH	0	-0.013	-0.006	20.809	-0.011	-0.011	0.000	0.000	0.000	0.000
524	B	718	HOH	0	0.031	0.020	10.211	-0.062	-0.062	0.000	0.000	0.000	0.000
525	B	719	HOH	0	-0.013	-0.018	10.502	0.008	0.008	0.000	0.000	0.000	0.000
526	B	720	HOH	0	-0.015	-0.010	16.283	0.000	0.000	0.000	0.000	0.000	0.000
527	B	721	HOH	0	0.049	0.030	20.581	-0.001	-0.001	0.000	0.000	0.000	0.000
528	B	722	HOH	0	-0.028	-0.031	24.182	0.006	0.006	0.000	0.000	0.000	0.000
529	B	723	HOH	0	-0.020	-0.020	37.973	-0.004	-0.004	0.000	0.000	0.000	0.000
530	B	724	HOH	0	-0.067	-0.052	40.492	-0.004	-0.004	0.000	0.000	0.000	0.000
531	B	725	HOH	0	-0.003	0.000	19.644	-0.031	-0.031	0.000	0.000	0.000	0.000
532	B	726	HOH	0	-0.008	-0.024	29.490	0.014	0.014	0.000	0.000	0.000	0.000
533	B	727	HOH	0	-0.028	-0.020	17.244	-0.028	-0.028	0.000	0.000	0.000	0.000
534	B	728	HOH	0	0.021	0.006	25.418	0.009	0.009	0.000	0.000	0.000	0.000
535	B	729	HOH	0	0.045	0.029	25.806	-0.003	-0.003	0.000	0.000	0.000	0.000
536	B	730	HOH	0	-0.045	-0.044	7.570	-0.134	-0.134	0.000	0.000	0.000	0.000
537	B	731	HOH	0	-0.012	-0.010	16.890	-0.011	-0.011	0.000	0.000	0.000	0.000
538	B	732	HOH	0	0.003	-0.013	23.340	-0.028	-0.028	0.000	0.000	0.000	0.000
539	B	733	HOH	0	-0.013	-0.009	17.835	-0.017	-0.017	0.000	0.000	0.000	0.000
540	B	734	HOH	0	0.011	0.004	40.527	0.004	0.004	0.000	0.000	0.000	0.000
541	B	735	HOH	0	-0.003	-0.006	22.091	-0.003	-0.003	0.000	0.000	0.000	0.000
542	B	736	HOH	0	-0.017	-0.025	17.354	-0.043	-0.043	0.000	0.000	0.000	0.000
543	B	737	HOH	0	-0.034	-0.036	16.749	-0.013	-0.013	0.000	0.000	0.000	0.000
544	B	738	HOH	0	0.004	-0.011	40.213	-0.007	-0.007	0.000	0.000	0.000	0.000
545	B	739	HOH	0	0.006	0.002	28.988	0.001	0.001	0.000	0.000	0.000	0.000
546	B	740	HOH	0	0.005	-0.003	29.457	0.001	0.001	0.000	0.000	0.000	0.000
547	B	741	HOH	0	0.001	0.004	15.437	-0.050	-0.050	0.000	0.000	0.000	0.000
548	B	742	HOH	0	-0.041	-0.032	31.418	0.011	0.011	0.000	0.000	0.000	0.000
549	B	743	HOH	0	-0.006	-0.008	7.792	0.034	0.034	0.000	0.000	0.000	0.000
550	B	744	HOH	0	-0.034	-0.035	17.367	0.038	0.038	0.000	0.000	0.000	0.000
551	B	745	HOH	0	-0.036	-0.032	26.391	0.002	0.002	0.000	0.000	0.000	0.000
552	B	746	HOH	0	-0.027	-0.023	17.274	0.014	0.014	0.000	0.000	0.000	0.000
553	B	747	HOH	0	-0.011	-0.016	38.694	-0.004	-0.004	0.000	0.000	0.000	0.000
554	B	748	HOH	0	0.006	0.007	14.324	0.122	0.122	0.000	0.000	0.000	0.000
555	B	749	HOH	0	-0.009	-0.014	40.086	-0.001	-0.001	0.000	0.000	0.000	0.000
556	B	750	HOH	0	-0.027	-0.030	46.327	-0.004	-0.004	0.000	0.000	0.000	0.000
557	B	751	HOH	0	-0.007	-0.013	18.790	0.010	0.010	0.000	0.000	0.000	0.000
558	B	752	HOH	0	0.024	0.013	42.228	0.004	0.004	0.000	0.000	0.000	0.000
559	B	753	HOH	0	-0.033	-0.043	24.544	0.020	0.020	0.000	0.000	0.000	0.000
560	B	754	HOH	0	-0.008	-0.008	23.212	0.008	0.008	0.000	0.000	0.000	0.000
561	B	755	HOH	0	-0.031	-0.025	24.769	-0.003	-0.003	0.000	0.000	0.000	0.000
562	B	756	HOH	0	-0.006	-0.020	19.970	-0.025	-0.025	0.000	0.000	0.000	0.000
563	B	757	HOH	0	0.004	-0.001	42.470	0.000	0.000	0.000	0.000	0.000	0.000
564	B	758	HOH	0	-0.004	-0.007	27.665	0.008	0.008	0.000	0.000	0.000	0.000
565	B	759	HOH	0	-0.021	-0.018	27.460	-0.009	-0.009	0.000	0.000	0.000	0.000
566	B	760	HOH	0	-0.022	-0.016	13.566	0.036	0.036	0.000	0.000	0.000	0.000
567	B	761	HOH	0	-0.020	-0.018	17.973	-0.040	-0.040	0.000	0.000	0.000	0.000
568	B	762	HOH	0	0.027	0.008	22.587	0.003	0.003	0.000	0.000	0.000	0.000
569	B	763	HOH	0	-0.045	-0.035	44.624	0.000	0.000	0.000	0.000	0.000	0.000
570	B	764	HOH	0	-0.008	-0.020	31.126	0.009	0.009	0.000	0.000	0.000	0.000
571	B	765	HOH	0	0.029	0.026	28.516	0.001	0.001	0.000	0.000	0.000	0.000
572	B	766	HOH	0	-0.014	-0.013	44.232	0.000	0.000	0.000	0.000	0.000	0.000
573	B	767	HOH	0	-0.016	-0.013	44.820	-0.003	-0.003	0.000	0.000	0.000	0.000
574	B	768	HOH	0	-0.014	-0.008	44.916	0.000	0.000	0.000	0.000	0.000	0.000
575	B	769	HOH	0	0.004	0.008	23.035	-0.010	-0.010	0.000	0.000	0.000	0.000
576	B	770	HOH	0	-0.022	-0.021	11.767	0.032	0.032	0.000	0.000	0.000	0.000
577	B	771	HOH	0	-0.010	-0.006	13.392	-0.021	-0.021	0.000	0.000	0.000	0.000
578	B	772	HOH	0	-0.019	-0.022	16.693	-0.013	-0.013	0.000	0.000	0.000	0.000
579	B	773	HOH	0	-0.024	-0.015	36.874	-0.009	-0.009	0.000	0.000	0.000	0.000
580	B	774	HOH	0	-0.047	-0.040	39.713	0.004	0.004	0.000	0.000	0.000	0.000
581	B	775	HOH	0	-0.002	-0.006	25.206	0.009	0.009	0.000	0.000	0.000	0.000
582	B	776	HOH	0	0.028	0.013	15.439	0.024	0.024	0.000	0.000	0.000	0.000
583	B	777	HOH	0	-0.037	-0.029	28.493	-0.007	-0.007	0.000	0.000	0.000	0.000
584	B	778	HOH	0	-0.005	-0.007	43.394	0.004	0.004	0.000	0.000	0.000	0.000
585	B	779	HOH	0	0.033	0.023	9.952	-0.131	-0.131	0.000	0.000	0.000	0.000
586	B	780	HOH	0	0.012	0.011	11.019	-0.069	-0.069	0.000	0.000	0.000	0.000
587	B	781	HOH	0	-0.010	-0.014	43.052	0.001	0.001	0.000	0.000	0.000	0.000
588	B	782	HOH	0	0.063	0.036	23.460	0.033	0.033	0.000	0.000	0.000	0.000
589	B	783	HOH	0	0.000	0.000	21.669	-0.010	-0.010	0.000	0.000	0.000	0.000
590	B	784	HOH	0	-0.014	-0.009	42.391	0.006	0.006	0.000	0.000	0.000	0.000

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