FMO DATABASE

FMODB ID: LJN69

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	OptH
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	-5680584.86733
FMO2-HF: Nuclear repulsion	5536029.173836
FMO2-HF: Total energy	-144555.693493
FMO2-MP2: Total energy	-144957.707146

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.
-117.638108	-86.521834	63.140518	-30.362202	-63.894590	0.083255

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.
-121.993	-82.965	68.455	-36.459	-71.014	-0.119

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 : -0.130 / q_NPA : -0.122

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	-0.057	-0.020	4.113	1.089	1.450	0.000	-0.033	-0.328	0.000
41	B	41	HIS	0	-0.019	-0.031	2.718	-6.330	-1.278	2.111	-2.070	-5.093	-0.021
42	B	42	VAL	0	0.025	0.013	4.564	-0.057	0.086	-0.001	-0.010	-0.132	0.000
44	B	44	CYS	0	-0.075	-0.020	4.328	0.062	0.172	-0.001	-0.010	-0.100	0.000
49	B	49	MET	0	-0.068	-0.035	2.323	-2.512	-1.355	1.541	-0.440	-2.259	0.000
50	B	50	LEU	0	0.008	0.024	3.984	-0.534	-0.323	0.000	-0.020	-0.191	0.000
52	B	52	PRO	0	-0.027	0.024	4.311	0.134	0.216	-0.001	-0.006	-0.074	0.000
54	B	54	TYR	0	0.028	-0.028	3.496	-0.352	-0.012	0.007	-0.069	-0.278	0.000
140	B	140	PHE	0	0.051	0.001	2.669	-2.347	-1.057	0.921	-0.651	-1.560	0.007
141	B	141	LEU	0	0.021	0.028	2.684	-5.494	-3.103	0.787	-1.068	-2.109	-0.003
142	B	142	ASN	0	0.071	0.017	2.108	-8.827	-2.677	3.072	-3.269	-5.953	-0.016
143	B	143	GLY	0	0.038	0.019	2.600	-1.155	-0.593	0.386	0.367	-1.315	0.000
144	B	144	SER	0	-0.010	-0.006	2.518	-0.109	2.607	1.004	-1.240	-2.480	-0.008
146	B	146	GLY	0	0.036	-0.004	3.510	-1.469	-0.178	-0.046	-0.177	-1.067	0.002
163	B	163	HIS	0	-0.003	-0.013	1.654	-14.487	-23.992	19.788	-5.899	-4.383	0.040
164	B	164	HIS	0	0.007	0.003	3.141	-2.502	-1.272	0.035	-0.420	-0.846	0.000
165	B	165	MET	0	0.031	0.013	2.009	-23.495	-17.711	9.984	-5.898	-9.870	-0.034
166	B	166	GLU	-1	-0.799	-0.859	2.025	-16.919	-12.005	9.653	-4.481	-10.085	0.008
167	B	167	LEU	0	0.026	0.029	2.221	-9.284	-8.198	3.621	-1.627	-3.079	-0.024
168	B	168	PRO	0	0.038	0.013	4.598	-0.822	-0.604	-0.001	-0.019	-0.198	0.000
172	B	172	HIS	1	0.790	0.895	2.854	-8.105	-6.239	0.449	-0.704	-1.610	0.007
181	B	181	PHE	0	0.025	-0.008	4.431	0.012	0.132	-0.001	-0.009	-0.109	0.000
187	B	187	ASP	-1	-0.708	-0.829	2.078	-2.322	-2.307	2.802	-1.238	-1.579	0.000
188	B	188	ARG	1	0.980	0.990	2.331	1.223	0.488	1.804	1.191	-2.260	-0.010
189	B	189	GLN	0	0.000	0.009	2.180	-10.281	-6.482	5.229	-2.499	-6.529	-0.031
190	B	190	THR	0	-0.010	-0.016	4.067	0.206	0.548	0.003	-0.062	-0.282	0.000
192	B	192	GLN	0	0.044	0.024	4.783	0.489	0.613	-0.001	-0.001	-0.122	0.000
328	B	522	HOH	0	-0.050	-0.044	3.241	-1.969	-0.805	0.069	-0.653	-0.579	-0.005
360	B	554	HOH	0	0.005	0.003	2.656	3.095	2.697	2.459	-0.767	-1.294	0.001
374	B	568	HOH	0	-0.023	-0.028	2.350	-2.443	-0.257	1.722	-1.954	-1.954	-0.018
378	B	572	HOH	0	-0.020	-0.023	4.459	-0.545	-0.472	0.000	-0.013	-0.059	0.000
380	B	574	HOH	0	-0.054	-0.033	4.715	0.226	0.258	-0.001	0.000	-0.031	0.000
386	B	580	HOH	0	-0.041	-0.026	3.296	0.083	0.417	0.008	-0.129	-0.213	-0.001
450	B	644	HOH	0	0.044	0.024	3.055	-0.074	0.326	0.029	-0.166	-0.262	0.000
452	B	646	HOH	0	0.007	0.011	2.772	-2.509	0.036	0.700	-1.468	-1.776	-0.010
472	B	666	HOH	0	0.031	0.011	2.604	0.235	1.813	0.324	-0.947	-0.955	-0.003
1	B	1	SER	0	-0.038	-0.039	33.316	0.000	0.000	0.000	0.000	0.000	0.000
2	B	2	GLY	0	0.034	0.015	29.153	-0.004	-0.004	0.000	0.000	0.000	0.000
3	B	3	PHE	0	-0.023	-0.011	26.262	-0.001	-0.001	0.000	0.000	0.000	0.000
4	B	4	ARG	1	0.973	1.000	22.873	-0.468	-0.468	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.791	0.898	18.368	-0.750	-0.750	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.024	0.001	21.404	-0.009	-0.009	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.049	0.028	17.809	0.015	0.015	0.000	0.000	0.000	0.000
8	B	8	PHE	0	-0.020	-0.010	19.450	-0.104	-0.104	0.000	0.000	0.000	0.000
9	B	9	PRO	0	0.010	0.000	20.168	0.057	0.057	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.026	-0.013	17.718	0.003	0.003	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.033	0.033	19.216	0.037	0.037	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.897	0.940	21.075	-0.483	-0.483	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.042	0.033	15.368	-0.023	-0.023	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.765	-0.853	16.453	0.876	0.876	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.033	-0.003	17.358	0.016	0.016	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.034	-0.012	17.061	-0.084	-0.084	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.032	0.017	10.802	0.001	0.001	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.025	-0.003	12.981	-0.126	-0.126	0.000	0.000	0.000	0.000
19	B	19	GLN	0	-0.007	-0.002	10.437	0.386	0.386	0.000	0.000	0.000	0.000
20	B	20	VAL	0	0.000	-0.013	9.860	-0.293	-0.293	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.017	0.019	9.570	0.355	0.355	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.062	-0.013	10.720	-0.178	-0.178	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.022	0.024	11.455	-0.020	-0.020	0.000	0.000	0.000	0.000
24	B	24	THR	0	0.005	-0.006	12.187	0.048	0.048	0.000	0.000	0.000	0.000
25	B	25	THR	0	0.005	0.035	6.109	0.234	0.234	0.000	0.000	0.000	0.000
26	B	26	THR	0	0.030	0.012	7.448	-0.361	-0.361	0.000	0.000	0.000	0.000
28	B	28	ASN	0	-0.041	-0.028	5.761	-1.578	-1.578	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.029	0.004	8.079	-0.176	-0.176	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.010	-0.003	11.138	0.067	0.067	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.032	-0.020	14.078	-0.106	-0.106	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.018	0.011	17.410	0.011	0.011	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.749	-0.849	20.418	0.296	0.296	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.835	-0.911	22.616	0.262	0.262	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.017	-0.005	18.150	-0.034	-0.034	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.003	-0.005	13.833	0.067	0.067	0.000	0.000	0.000	0.000
37	B	37	TYR	0	-0.017	0.000	14.049	-0.117	-0.117	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.032	0.008	9.048	0.242	0.242	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.032	0.018	5.597	-0.188	-0.188	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.819	0.875	6.418	1.185	1.185	0.000	0.000	0.000	0.000
43	B	43	ILE	0	-0.018	-0.017	7.496	0.238	0.238	0.000	0.000	0.000	0.000
45	B	45	THR	0	0.061	0.019	7.150	0.109	0.109	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.065	-0.002	6.175	-0.262	-0.262	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.926	-0.954	6.423	-1.372	-1.372	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.800	-0.870	7.093	-0.925	-0.925	0.000	0.000	0.000	0.000
51	B	51	ASN	0	-0.044	-0.010	6.654	0.078	0.078	0.000	0.000	0.000	0.000
53	B	53	ASN	0	0.053	0.035	7.560	0.047	0.047	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.890	-0.939	10.168	-0.399	-0.399	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.857	-0.936	13.798	-0.365	-0.365	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.103	-0.052	8.758	0.056	0.056	0.000	0.000	0.000	0.000
58	B	58	LEU	0	0.014	0.009	12.540	0.080	0.080	0.000	0.000	0.000	0.000
59	B	59	ILE	0	-0.031	0.002	13.789	0.078	0.078	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.909	0.961	15.590	0.369	0.369	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.838	0.947	12.157	0.336	0.336	0.000	0.000	0.000	0.000
62	B	62	SER	0	-0.010	-0.013	16.636	0.008	0.008	0.000	0.000	0.000	0.000
63	B	63	ASN	0	-0.012	-0.008	18.484	0.004	0.004	0.000	0.000	0.000	0.000
64	B	64	HIS	0	0.054	0.044	19.732	0.041	0.041	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.013	0.012	16.624	-0.020	-0.020	0.000	0.000	0.000	0.000
66	B	66	PHE	0	0.020	0.010	12.351	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	67	LEU	0	0.004	0.021	14.909	-0.009	-0.009	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.019	0.002	14.285	0.123	0.123	0.000	0.000	0.000	0.000
69	B	69	GLN	0	-0.047	-0.038	14.778	-0.008	-0.008	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.054	0.039	15.217	0.124	0.124	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.042	0.030	16.303	-0.083	-0.083	0.000	0.000	0.000	0.000
72	B	72	ASN	0	0.003	-0.019	16.731	0.073	0.073	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.030	-0.002	19.241	-0.057	-0.057	0.000	0.000	0.000	0.000
74	B	74	GLN	0	-0.004	-0.005	19.350	0.031	0.031	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.011	0.001	18.516	-0.036	-0.036	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.953	0.985	20.025	-0.186	-0.186	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.013	0.015	17.580	0.001	0.001	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.023	-0.028	20.952	-0.033	-0.033	0.000	0.000	0.000	0.000
79	B	79	GLY	0	-0.012	-0.009	21.651	-0.023	-0.023	0.000	0.000	0.000	0.000
80	B	80	HIS	1	0.860	0.927	16.429	0.088	0.088	0.000	0.000	0.000	0.000
81	B	81	SER	0	-0.007	0.001	16.901	-0.025	-0.025	0.000	0.000	0.000	0.000
82	B	82	MET	0	0.007	0.031	11.498	-0.031	-0.031	0.000	0.000	0.000	0.000
83	B	83	GLN	0	0.008	0.008	13.753	0.055	0.055	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.022	-0.011	12.310	-0.040	-0.040	0.000	0.000	0.000	0.000
85	B	85	CYS	0	-0.009	-0.004	7.092	-0.121	-0.121	0.000	0.000	0.000	0.000
86	B	86	VAL	0	-0.005	0.012	8.128	-0.227	-0.227	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.030	-0.016	10.708	-0.040	-0.040	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.846	0.912	12.526	0.031	0.031	0.000	0.000	0.000	0.000
89	B	89	LEU	0	-0.001	-0.016	13.724	-0.065	-0.065	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.944	0.996	17.530	-0.109	-0.109	0.000	0.000	0.000	0.000
91	B	91	VAL	0	0.013	0.005	19.111	-0.016	-0.016	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.805	-0.827	22.003	0.232	0.232	0.000	0.000	0.000	0.000
93	B	93	THR	0	0.001	-0.007	23.664	-0.013	-0.013	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.005	0.003	23.536	0.025	0.025	0.000	0.000	0.000	0.000
95	B	95	ASN	0	0.003	-0.002	20.005	-0.036	-0.036	0.000	0.000	0.000	0.000
96	B	96	PRO	0	0.020	0.011	23.391	-0.006	-0.006	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.808	0.924	22.361	-0.460	-0.460	0.000	0.000	0.000	0.000
98	B	98	THR	0	0.004	0.011	22.545	0.055	0.055	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.006	0.012	21.788	-0.037	-0.037	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.981	0.984	24.730	-0.340	-0.340	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.024	-0.014	21.610	0.048	0.048	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.934	0.967	22.721	-0.429	-0.429	0.000	0.000	0.000	0.000
103	B	103	PHE	0	-0.005	0.006	18.343	0.083	0.083	0.000	0.000	0.000	0.000
104	B	104	VAL	0	-0.043	-0.019	19.464	-0.060	-0.060	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.884	0.938	14.126	-0.217	-0.217	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.061	-0.021	15.979	-0.054	-0.054	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.119	0.060	19.232	-0.016	-0.016	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.026	0.008	18.271	0.085	0.085	0.000	0.000	0.000	0.000
109	B	109	GLY	0	-0.002	-0.013	18.546	-0.067	-0.067	0.000	0.000	0.000	0.000
110	B	110	GLN	0	-0.064	-0.039	19.393	-0.064	-0.064	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.036	-0.040	17.384	0.105	0.105	0.000	0.000	0.000	0.000
112	B	112	PHE	0	0.012	0.014	11.590	-0.069	-0.069	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.017	0.012	15.477	0.024	0.024	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.019	0.016	8.967	-0.009	-0.009	0.000	0.000	0.000	0.000
115	B	115	LEU	0	-0.017	0.001	12.324	-0.168	-0.168	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.047	0.033	8.758	0.251	0.251	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.039	0.000	8.191	-0.658	-0.658	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.023	-0.006	5.239	0.891	0.891	0.000	0.000	0.000	0.000
119	B	119	ASN	0	0.027	0.022	7.845	-0.275	-0.275	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.051	0.025	9.434	-0.338	-0.338	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.044	-0.016	11.336	-0.208	-0.208	0.000	0.000	0.000	0.000
122	B	122	PRO	0	-0.004	-0.018	11.739	0.201	0.201	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.037	-0.002	11.155	-0.129	-0.129	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.034	0.001	12.925	-0.193	-0.193	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.016	-0.005	13.171	0.208	0.208	0.000	0.000	0.000	0.000
126	B	126	TYR	0	-0.047	-0.031	7.620	-0.220	-0.220	0.000	0.000	0.000	0.000
127	B	127	GLN	0	0.007	0.000	14.189	0.187	0.187	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.037	-0.003	12.278	0.110	0.110	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.042	0.026	14.391	-0.124	-0.124	0.000	0.000	0.000	0.000
130	B	130	MET	0	0.006	0.042	12.569	0.175	0.175	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.729	0.844	13.745	-0.759	-0.759	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.046	0.030	16.025	0.015	0.015	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.011	0.028	14.068	0.113	0.113	0.000	0.000	0.000	0.000
134	B	134	PHE	0	-0.003	-0.011	13.373	-0.034	-0.034	0.000	0.000	0.000	0.000
135	B	135	THR	0	0.008	0.002	10.117	0.110	0.110	0.000	0.000	0.000	0.000
136	B	136	ILE	0	0.006	0.009	7.963	-0.237	-0.237	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.921	0.953	8.710	-0.285	-0.285	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.036	0.010	9.397	0.022	0.022	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.037	-0.006	6.702	0.596	0.596	0.000	0.000	0.000	0.000
147	B	147	SER	0	-0.069	-0.026	6.493	-0.613	-0.613	0.000	0.000	0.000	0.000
148	B	148	VAL	0	0.016	0.000	8.532	0.043	0.043	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.036	-0.028	11.401	0.161	0.161	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.033	-0.030	13.364	-0.207	-0.207	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.028	0.008	17.143	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.039	-0.011	20.460	-0.012	-0.012	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.902	-0.942	23.626	0.363	0.363	0.000	0.000	0.000	0.000
154	B	154	TYR	0	0.030	0.013	27.071	-0.013	-0.013	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.885	-0.962	28.296	0.373	0.373	0.000	0.000	0.000	0.000
156	B	156	CYS	0	-0.033	0.006	26.163	0.017	0.017	0.000	0.000	0.000	0.000
157	B	157	VAL	0	0.000	0.006	19.881	0.014	0.014	0.000	0.000	0.000	0.000
158	B	158	SER	0	0.007	-0.011	21.314	-0.049	-0.049	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.032	0.001	15.954	0.076	0.076	0.000	0.000	0.000	0.000
160	B	160	CYS	0	0.017	0.014	15.171	-0.090	-0.090	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.038	0.004	6.360	-0.582	-0.582	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.012	0.030	8.519	-0.006	-0.006	0.000	0.000	0.000	0.000
169	B	169	THR	0	-0.030	-0.009	5.619	0.058	0.058	0.000	0.000	0.000	0.000
170	B	170	GLY	0	0.018	0.045	5.625	0.240	0.240	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.049	-0.010	6.160	1.040	1.040	0.000	0.000	0.000	0.000
173	B	173	ALA	0	0.074	0.032	5.758	-1.632	-1.632	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.028	-0.006	6.280	0.530	0.530	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.017	0.003	7.670	-0.293	-0.293	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.719	-0.832	10.215	0.574	0.574	0.000	0.000	0.000	0.000
177	B	177	LEU	0	-0.012	-0.019	12.488	-0.056	-0.056	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.876	-0.904	14.688	0.138	0.138	0.000	0.000	0.000	0.000
179	B	179	GLY	0	0.009	0.003	10.834	-0.096	-0.096	0.000	0.000	0.000	0.000
180	B	180	ASN	0	-0.033	-0.036	10.740	-0.228	-0.228	0.000	0.000	0.000	0.000
182	B	182	TYR	0	-0.061	-0.020	10.438	-0.076	-0.076	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.067	0.019	11.086	0.088	0.088	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.036	-0.001	11.950	-0.060	-0.060	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.022	-0.002	6.749	-0.089	-0.089	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.014	0.003	5.898	0.053	0.053	0.000	0.000	0.000	0.000
191	B	191	ALA	0	-0.007	0.009	6.699	-0.167	-0.167	0.000	0.000	0.000	0.000
193	B	193	ALA	0	0.020	0.000	7.636	-0.309	-0.309	0.000	0.000	0.000	0.000
194	B	194	ALA	0	-0.033	-0.004	10.112	0.163	0.163	0.000	0.000	0.000	0.000
195	B	195	GLY	0	0.028	0.023	11.611	-0.104	-0.104	0.000	0.000	0.000	0.000
196	B	196	THR	0	0.003	-0.007	15.363	0.053	0.053	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.774	-0.863	16.827	0.482	0.482	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.052	-0.048	18.606	-0.038	-0.038	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.016	-0.022	20.778	0.069	0.069	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.040	-0.010	18.789	-0.026	-0.026	0.000	0.000	0.000	0.000
201	B	201	THR	0	0.000	-0.048	23.281	0.008	0.008	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.020	0.003	25.370	-0.007	-0.007	0.000	0.000	0.000	0.000
203	B	203	ASN	0	0.014	-0.006	21.481	-0.035	-0.035	0.000	0.000	0.000	0.000
204	B	204	VAL	0	0.001	0.018	25.497	-0.005	-0.005	0.000	0.000	0.000	0.000
205	B	205	LEU	0	-0.006	-0.002	27.339	-0.014	-0.014	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.018	0.017	27.352	-0.011	-0.011	0.000	0.000	0.000	0.000
207	B	207	TRP	0	-0.033	-0.030	26.835	-0.011	-0.011	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.017	0.004	28.905	-0.014	-0.014	0.000	0.000	0.000	0.000
209	B	209	TYR	0	0.000	-0.022	32.272	-0.011	-0.011	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.009	0.006	30.320	-0.008	-0.008	0.000	0.000	0.000	0.000
211	B	211	ALA	0	0.008	0.011	32.357	-0.007	-0.007	0.000	0.000	0.000	0.000
212	B	212	VAL	0	0.012	0.011	34.010	-0.011	-0.011	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.031	0.003	34.195	-0.011	-0.011	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.082	-0.048	33.452	-0.007	-0.007	0.000	0.000	0.000	0.000
215	B	215	GLY	0	-0.001	0.008	36.964	-0.006	-0.006	0.000	0.000	0.000	0.000
216	B	216	ASP	-1	-0.788	-0.879	35.504	0.145	0.145	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.936	0.935	37.154	-0.118	-0.118	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.075	-0.042	35.610	-0.011	-0.011	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.026	0.020	35.508	-0.008	-0.008	0.000	0.000	0.000	0.000
220	B	220	LEU	0	-0.010	0.006	38.729	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	221	ASN	0	0.048	0.044	40.917	-0.005	-0.005	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.925	0.944	43.226	-0.064	-0.064	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.083	-0.045	42.662	-0.006	-0.006	0.000	0.000	0.000	0.000
224	B	224	THR	0	0.033	0.007	42.415	0.007	0.007	0.000	0.000	0.000	0.000
225	B	225	THR	0	0.002	0.011	38.457	-0.009	-0.009	0.000	0.000	0.000	0.000
226	B	226	THR	0	-0.012	0.004	41.303	0.007	0.007	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.068	0.016	34.496	0.001	0.001	0.000	0.000	0.000	0.000
228	B	228	ASN	0	-0.016	-0.018	36.523	0.004	0.004	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.765	-0.868	37.515	0.049	0.049	0.000	0.000	0.000	0.000
230	B	230	PHE	0	-0.040	-0.023	31.959	-0.003	-0.003	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.045	0.020	32.933	0.011	0.011	0.000	0.000	0.000	0.000
232	B	232	LEU	0	0.005	0.010	33.047	-0.003	-0.003	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.015	-0.009	34.388	-0.009	-0.009	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.032	0.016	30.493	-0.004	-0.004	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.011	0.014	29.163	0.001	0.001	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.874	0.946	29.292	-0.029	-0.029	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.012	0.000	29.952	-0.014	-0.014	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.035	-0.016	24.334	0.008	0.008	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.031	0.036	25.232	0.030	0.030	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.783	-0.842	23.304	0.178	0.178	0.000	0.000	0.000	0.000
241	B	241	PRO	0	-0.018	0.033	26.361	-0.001	-0.001	0.000	0.000	0.000	0.000
242	B	242	LEU	0	-0.003	-0.006	28.312	0.026	0.026	0.000	0.000	0.000	0.000
243	B	243	THR	0	0.022	-0.004	28.256	-0.022	-0.022	0.000	0.000	0.000	0.000
244	B	244	GLN	0	0.053	0.030	31.128	-0.001	-0.001	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.799	-0.898	29.805	0.212	0.212	0.000	0.000	0.000	0.000
246	B	246	HIS	0	0.000	-0.003	25.455	-0.009	-0.009	0.000	0.000	0.000	0.000
247	B	247	VAL	0	0.021	0.011	30.321	0.005	0.005	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.720	-0.781	33.695	0.166	0.166	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.021	0.011	27.498	0.004	0.004	0.000	0.000	0.000	0.000
250	B	250	LEU	0	0.012	0.010	30.349	0.016	0.016	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.027	0.034	32.961	-0.009	-0.009	0.000	0.000	0.000	0.000
252	B	252	PRO	0	0.021	0.021	33.937	-0.011	-0.011	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.037	0.026	30.794	-0.008	-0.008	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.018	-0.009	35.414	-0.013	-0.013	0.000	0.000	0.000	0.000
255	B	255	ALA	0	0.009	0.006	38.055	-0.011	-0.011	0.000	0.000	0.000	0.000
256	B	256	GLN	0	0.008	0.004	36.417	0.000	0.000	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.051	-0.041	37.434	-0.009	-0.009	0.000	0.000	0.000	0.000
258	B	258	GLY	0	0.015	0.027	40.377	-0.008	-0.008	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.019	0.014	39.201	-0.010	-0.010	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.031	0.033	39.487	0.011	0.011	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.050	0.014	35.125	0.001	0.001	0.000	0.000	0.000	0.000
262	B	262	LEU	0	-0.031	-0.026	37.104	0.001	0.001	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.747	-0.846	39.158	0.097	0.097	0.000	0.000	0.000	0.000
264	B	264	MET	0	-0.010	0.010	34.694	-0.006	-0.006	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.074	-0.026	35.088	0.003	0.003	0.000	0.000	0.000	0.000
266	B	266	ALA	0	0.014	0.018	36.142	-0.006	-0.006	0.000	0.000	0.000	0.000
267	B	267	SER	0	0.012	0.010	37.453	-0.008	-0.008	0.000	0.000	0.000	0.000
268	B	268	LEU	0	0.021	0.006	30.452	-0.002	-0.002	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.924	0.969	34.482	-0.072	-0.072	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.816	-0.889	36.194	0.068	0.068	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.011	0.007	33.486	-0.006	-0.006	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.058	-0.013	30.394	-0.007	-0.007	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.044	-0.013	33.751	-0.009	-0.009	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.025	-0.008	36.969	-0.006	-0.006	0.000	0.000	0.000	0.000
275	B	275	GLY	0	0.016	0.013	34.262	-0.006	-0.006	0.000	0.000	0.000	0.000
276	B	276	MET	0	0.010	-0.009	31.631	0.004	0.004	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.061	-0.033	35.270	-0.003	-0.003	0.000	0.000	0.000	0.000
278	B	278	GLY	0	-0.007	0.004	36.020	-0.002	-0.002	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.931	0.981	36.360	-0.090	-0.090	0.000	0.000	0.000	0.000
280	B	280	THR	0	-0.013	-0.016	32.344	-0.001	-0.001	0.000	0.000	0.000	0.000
281	B	281	ILE	0	-0.018	-0.005	31.725	-0.007	-0.007	0.000	0.000	0.000	0.000
282	B	282	LEU	0	-0.020	-0.006	29.789	0.013	0.013	0.000	0.000	0.000	0.000
283	B	283	GLY	0	0.035	0.018	30.095	0.016	0.016	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.077	-0.044	26.912	-0.006	-0.006	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.040	0.011	28.760	-0.009	-0.009	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.053	-0.027	23.544	-0.016	-0.016	0.000	0.000	0.000	0.000
287	B	287	LEU	0	0.002	-0.003	27.205	0.018	0.018	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.761	-0.866	21.192	0.489	0.489	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.775	-0.861	20.568	0.426	0.426	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.715	-0.810	16.100	0.985	0.985	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.031	0.000	20.293	0.075	0.075	0.000	0.000	0.000	0.000
292	B	292	THR	0	0.012	0.020	21.876	-0.056	-0.056	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.054	0.003	24.511	-0.005	-0.005	0.000	0.000	0.000	0.000
294	B	294	PHE	0	0.028	0.012	25.614	-0.015	-0.015	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.769	-0.837	22.125	0.609	0.609	0.000	0.000	0.000	0.000
296	B	296	VAL	0	0.018	0.016	25.406	-0.006	-0.006	0.000	0.000	0.000	0.000
297	B	297	VAL	0	0.052	0.034	28.506	-0.011	-0.011	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.880	0.941	22.193	-0.590	-0.590	0.000	0.000	0.000	0.000
299	B	299	GLN	0	-0.095	-0.074	25.424	-0.024	-0.024	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.057	-0.035	28.692	-0.016	-0.016	0.000	0.000	0.000	0.000
301	B	301	SER	0	-0.043	-0.027	31.704	-0.021	-0.021	0.000	0.000	0.000	0.000
302	B	302	GLY	0	0.004	0.016	31.420	-0.011	-0.011	0.000	0.000	0.000	0.000
303	B	303	VAL	0	-0.031	-0.002	29.272	-0.003	-0.003	0.000	0.000	0.000	0.000
304	B	304	THR	0	-0.066	-0.033	29.349	0.025	0.025	0.000	0.000	0.000	0.000
305	B	305	PHE	0	0.002	0.029	26.220	0.015	0.015	0.000	0.000	0.000	0.000
307	B	501	HOH	0	-0.014	-0.040	27.474	0.016	0.016	0.000	0.000	0.000	0.000
308	B	502	HOH	0	-0.036	-0.028	17.014	-0.048	-0.048	0.000	0.000	0.000	0.000
309	B	503	HOH	0	0.011	-0.002	27.829	0.016	0.016	0.000	0.000	0.000	0.000
310	B	504	HOH	0	0.021	-0.032	16.507	-0.011	-0.011	0.000	0.000	0.000	0.000
311	B	505	HOH	0	-0.018	-0.029	20.625	0.033	0.033	0.000	0.000	0.000	0.000
312	B	506	HOH	0	-0.062	-0.054	34.181	-0.006	-0.006	0.000	0.000	0.000	0.000
313	B	507	HOH	0	0.031	0.029	54.555	0.002	0.002	0.000	0.000	0.000	0.000
314	B	508	HOH	0	-0.043	-0.044	39.529	0.000	0.000	0.000	0.000	0.000	0.000
315	B	509	HOH	0	-0.060	-0.061	27.488	-0.006	-0.006	0.000	0.000	0.000	0.000
316	B	510	HOH	0	0.015	-0.004	8.194	-0.059	-0.059	0.000	0.000	0.000	0.000
317	B	511	HOH	0	-0.034	-0.039	21.088	0.003	0.003	0.000	0.000	0.000	0.000
318	B	512	HOH	0	-0.053	-0.049	10.154	0.052	0.052	0.000	0.000	0.000	0.000
319	B	513	HOH	0	-0.003	-0.002	37.015	0.002	0.002	0.000	0.000	0.000	0.000
320	B	514	HOH	0	0.025	0.020	24.955	-0.001	-0.001	0.000	0.000	0.000	0.000
321	B	515	HOH	0	-0.010	-0.027	24.478	0.003	0.003	0.000	0.000	0.000	0.000
322	B	516	HOH	0	-0.002	-0.024	26.309	-0.009	-0.009	0.000	0.000	0.000	0.000
323	B	517	HOH	0	-0.016	-0.029	10.526	0.055	0.055	0.000	0.000	0.000	0.000
324	B	518	HOH	0	-0.024	-0.025	43.820	0.003	0.003	0.000	0.000	0.000	0.000
325	B	519	HOH	0	-0.027	-0.034	20.228	-0.008	-0.008	0.000	0.000	0.000	0.000
326	B	520	HOH	0	-0.051	-0.051	21.185	-0.008	-0.008	0.000	0.000	0.000	0.000
327	B	521	HOH	0	0.011	-0.006	37.626	0.003	0.003	0.000	0.000	0.000	0.000
329	B	523	HOH	0	-0.026	0.001	16.751	-0.026	-0.026	0.000	0.000	0.000	0.000
330	B	524	HOH	0	-0.020	-0.028	37.895	-0.004	-0.004	0.000	0.000	0.000	0.000
331	B	525	HOH	0	0.009	0.022	26.041	-0.011	-0.011	0.000	0.000	0.000	0.000
332	B	526	HOH	0	-0.003	0.006	21.396	-0.007	-0.007	0.000	0.000	0.000	0.000
333	B	527	HOH	0	-0.021	-0.029	18.064	-0.003	-0.003	0.000	0.000	0.000	0.000
334	B	528	HOH	0	-0.042	-0.036	12.488	0.035	0.035	0.000	0.000	0.000	0.000
335	B	529	HOH	0	-0.040	-0.038	31.839	-0.001	-0.001	0.000	0.000	0.000	0.000
336	B	530	HOH	0	-0.030	-0.019	11.145	0.041	0.041	0.000	0.000	0.000	0.000
337	B	531	HOH	0	-0.050	-0.038	30.231	0.002	0.002	0.000	0.000	0.000	0.000
338	B	532	HOH	0	0.011	0.023	25.090	0.013	0.013	0.000	0.000	0.000	0.000
339	B	533	HOH	0	0.016	0.024	7.854	0.185	0.185	0.000	0.000	0.000	0.000
340	B	534	HOH	0	-0.007	-0.020	11.286	0.003	0.003	0.000	0.000	0.000	0.000
341	B	535	HOH	0	-0.012	-0.014	15.843	-0.003	-0.003	0.000	0.000	0.000	0.000
342	B	536	HOH	0	-0.033	-0.034	18.191	0.015	0.015	0.000	0.000	0.000	0.000
343	B	537	HOH	0	-0.021	-0.029	13.333	0.098	0.098	0.000	0.000	0.000	0.000
344	B	538	HOH	0	-0.027	-0.022	21.459	-0.005	-0.005	0.000	0.000	0.000	0.000
345	B	539	HOH	0	-0.035	-0.029	26.062	0.003	0.003	0.000	0.000	0.000	0.000
346	B	540	HOH	0	-0.019	-0.018	5.560	-0.552	-0.552	0.000	0.000	0.000	0.000
347	B	541	HOH	0	-0.065	-0.050	36.531	-0.003	-0.003	0.000	0.000	0.000	0.000
348	B	542	HOH	0	-0.001	0.003	10.561	-0.080	-0.080	0.000	0.000	0.000	0.000
349	B	543	HOH	0	-0.026	-0.026	26.748	0.002	0.002	0.000	0.000	0.000	0.000
350	B	544	HOH	0	-0.033	-0.029	20.571	-0.022	-0.022	0.000	0.000	0.000	0.000
351	B	545	HOH	0	-0.010	-0.027	39.164	-0.001	-0.001	0.000	0.000	0.000	0.000
352	B	546	HOH	0	-0.043	-0.034	25.672	0.007	0.007	0.000	0.000	0.000	0.000
353	B	547	HOH	0	-0.007	-0.012	18.929	0.008	0.008	0.000	0.000	0.000	0.000
354	B	548	HOH	0	0.031	-0.005	23.394	0.006	0.006	0.000	0.000	0.000	0.000
355	B	549	HOH	0	-0.003	-0.012	15.356	0.048	0.048	0.000	0.000	0.000	0.000
356	B	550	HOH	0	0.012	0.007	27.104	-0.008	-0.008	0.000	0.000	0.000	0.000
357	B	551	HOH	0	0.027	0.019	18.296	0.004	0.004	0.000	0.000	0.000	0.000
358	B	552	HOH	0	-0.040	-0.056	9.071	0.041	0.041	0.000	0.000	0.000	0.000
359	B	553	HOH	0	-0.033	-0.009	25.676	-0.006	-0.006	0.000	0.000	0.000	0.000
361	B	555	HOH	0	-0.041	-0.044	7.671	-0.021	-0.021	0.000	0.000	0.000	0.000
362	B	556	HOH	0	-0.049	-0.041	23.918	-0.021	-0.021	0.000	0.000	0.000	0.000
363	B	557	HOH	0	0.001	0.017	11.322	-0.048	-0.048	0.000	0.000	0.000	0.000
364	B	558	HOH	0	0.002	0.017	42.384	0.002	0.002	0.000	0.000	0.000	0.000
365	B	559	HOH	0	-0.030	-0.028	39.036	-0.001	-0.001	0.000	0.000	0.000	0.000
366	B	560	HOH	0	0.002	0.014	16.496	0.008	0.008	0.000	0.000	0.000	0.000
367	B	561	HOH	0	-0.041	-0.031	45.355	0.000	0.000	0.000	0.000	0.000	0.000
368	B	562	HOH	0	-0.036	-0.025	43.771	0.000	0.000	0.000	0.000	0.000	0.000
369	B	563	HOH	0	-0.022	-0.019	22.252	-0.012	-0.012	0.000	0.000	0.000	0.000
370	B	564	HOH	0	0.004	-0.009	32.040	-0.007	-0.007	0.000	0.000	0.000	0.000
371	B	565	HOH	0	0.008	-0.001	40.456	-0.004	-0.004	0.000	0.000	0.000	0.000
372	B	566	HOH	0	0.005	0.007	7.386	0.013	0.013	0.000	0.000	0.000	0.000
373	B	567	HOH	0	-0.025	-0.041	27.153	0.007	0.007	0.000	0.000	0.000	0.000
375	B	569	HOH	0	-0.053	-0.039	9.969	-0.013	-0.013	0.000	0.000	0.000	0.000
376	B	570	HOH	0	0.015	0.014	20.809	-0.018	-0.018	0.000	0.000	0.000	0.000
377	B	571	HOH	0	0.010	0.009	22.965	0.005	0.005	0.000	0.000	0.000	0.000
379	B	573	HOH	0	0.007	0.002	21.603	-0.002	-0.002	0.000	0.000	0.000	0.000
381	B	575	HOH	0	0.005	-0.019	17.258	0.016	0.016	0.000	0.000	0.000	0.000
382	B	576	HOH	0	0.025	0.024	16.721	0.028	0.028	0.000	0.000	0.000	0.000
383	B	577	HOH	0	0.009	-0.002	18.179	-0.016	-0.016	0.000	0.000	0.000	0.000
384	B	578	HOH	0	-0.050	-0.037	8.647	-0.031	-0.031	0.000	0.000	0.000	0.000
385	B	579	HOH	0	-0.021	-0.023	37.900	-0.004	-0.004	0.000	0.000	0.000	0.000
387	B	581	HOH	0	-0.035	-0.050	26.275	-0.009	-0.009	0.000	0.000	0.000	0.000
388	B	582	HOH	0	0.002	-0.003	24.311	-0.004	-0.004	0.000	0.000	0.000	0.000
389	B	583	HOH	0	-0.035	-0.024	20.403	0.013	0.013	0.000	0.000	0.000	0.000
390	B	584	HOH	0	-0.014	-0.021	10.197	0.158	0.158	0.000	0.000	0.000	0.000
391	B	585	HOH	0	0.003	0.015	24.866	-0.009	-0.009	0.000	0.000	0.000	0.000
392	B	586	HOH	0	-0.011	0.006	17.678	0.020	0.020	0.000	0.000	0.000	0.000
393	B	587	HOH	0	0.068	0.054	28.269	0.006	0.006	0.000	0.000	0.000	0.000
394	B	588	HOH	0	-0.010	0.004	34.671	0.003	0.003	0.000	0.000	0.000	0.000
395	B	589	HOH	0	0.027	0.004	23.908	-0.008	-0.008	0.000	0.000	0.000	0.000
396	B	590	HOH	0	0.027	0.013	35.863	0.004	0.004	0.000	0.000	0.000	0.000
397	B	591	HOH	0	0.044	0.040	27.127	-0.005	-0.005	0.000	0.000	0.000	0.000
398	B	592	HOH	0	-0.028	-0.020	28.543	-0.008	-0.008	0.000	0.000	0.000	0.000
399	B	593	HOH	0	-0.021	-0.012	34.332	0.006	0.006	0.000	0.000	0.000	0.000
400	B	594	HOH	0	-0.020	-0.020	43.181	0.002	0.002	0.000	0.000	0.000	0.000
401	B	595	HOH	0	-0.036	-0.028	24.756	-0.010	-0.010	0.000	0.000	0.000	0.000
402	B	596	HOH	0	-0.009	-0.011	21.735	-0.021	-0.021	0.000	0.000	0.000	0.000
403	B	597	HOH	0	-0.046	-0.028	20.319	-0.018	-0.018	0.000	0.000	0.000	0.000
404	B	598	HOH	0	-0.020	-0.022	15.772	0.004	0.004	0.000	0.000	0.000	0.000
405	B	599	HOH	0	-0.033	-0.025	32.992	-0.003	-0.003	0.000	0.000	0.000	0.000
406	B	600	HOH	0	-0.050	-0.034	44.497	-0.001	-0.001	0.000	0.000	0.000	0.000
407	B	601	HOH	0	-0.021	-0.015	14.163	-0.042	-0.042	0.000	0.000	0.000	0.000
408	B	602	HOH	0	-0.025	-0.027	18.740	0.005	0.005	0.000	0.000	0.000	0.000
409	B	603	HOH	0	-0.032	-0.023	43.425	-0.001	-0.001	0.000	0.000	0.000	0.000
410	B	604	HOH	0	0.007	0.002	16.058	-0.028	-0.028	0.000	0.000	0.000	0.000
411	B	605	HOH	0	-0.044	-0.033	26.805	-0.003	-0.003	0.000	0.000	0.000	0.000
412	B	606	HOH	0	0.038	0.029	25.894	0.001	0.001	0.000	0.000	0.000	0.000
413	B	607	HOH	0	-0.058	-0.031	21.806	-0.019	-0.019	0.000	0.000	0.000	0.000
414	B	608	HOH	0	0.035	0.001	9.039	-0.088	-0.088	0.000	0.000	0.000	0.000
415	B	609	HOH	0	-0.044	-0.027	19.962	0.004	0.004	0.000	0.000	0.000	0.000
416	B	610	HOH	0	0.041	0.042	11.941	-0.083	-0.083	0.000	0.000	0.000	0.000
417	B	611	HOH	0	-0.029	-0.015	19.508	0.009	0.009	0.000	0.000	0.000	0.000
418	B	612	HOH	0	0.020	0.019	33.246	-0.003	-0.003	0.000	0.000	0.000	0.000
419	B	613	HOH	0	-0.004	-0.007	13.128	0.067	0.067	0.000	0.000	0.000	0.000
420	B	614	HOH	0	-0.041	-0.025	42.098	-0.002	-0.002	0.000	0.000	0.000	0.000
421	B	615	HOH	0	-0.028	-0.020	22.628	-0.015	-0.015	0.000	0.000	0.000	0.000
422	B	616	HOH	0	0.010	0.009	43.034	-0.003	-0.003	0.000	0.000	0.000	0.000
423	B	617	HOH	0	-0.017	-0.017	19.761	0.011	0.011	0.000	0.000	0.000	0.000
424	B	618	HOH	0	-0.009	-0.023	24.536	0.019	0.019	0.000	0.000	0.000	0.000
425	B	619	HOH	0	0.000	0.010	44.246	0.001	0.001	0.000	0.000	0.000	0.000
426	B	620	HOH	0	-0.013	-0.027	10.582	-0.014	-0.014	0.000	0.000	0.000	0.000
427	B	621	HOH	0	-0.039	-0.031	26.879	-0.007	-0.007	0.000	0.000	0.000	0.000
428	B	622	HOH	0	-0.002	-0.008	12.826	-0.085	-0.085	0.000	0.000	0.000	0.000
429	B	623	HOH	0	-0.011	0.006	20.388	0.022	0.022	0.000	0.000	0.000	0.000
430	B	624	HOH	0	0.019	0.019	21.090	0.013	0.013	0.000	0.000	0.000	0.000
431	B	625	HOH	0	-0.022	-0.010	36.427	-0.003	-0.003	0.000	0.000	0.000	0.000
432	B	626	HOH	0	0.038	0.013	16.573	0.009	0.009	0.000	0.000	0.000	0.000
433	B	627	HOH	0	-0.029	-0.020	26.903	0.000	0.000	0.000	0.000	0.000	0.000
434	B	628	HOH	0	-0.046	-0.026	30.229	-0.004	-0.004	0.000	0.000	0.000	0.000
435	B	629	HOH	0	0.042	0.026	33.288	0.005	0.005	0.000	0.000	0.000	0.000
436	B	630	HOH	0	0.078	0.081	18.471	0.009	0.009	0.000	0.000	0.000	0.000
437	B	631	HOH	0	-0.067	-0.054	19.051	0.021	0.021	0.000	0.000	0.000	0.000
438	B	632	HOH	0	0.007	0.007	23.537	-0.007	-0.007	0.000	0.000	0.000	0.000
439	B	633	HOH	0	-0.028	-0.011	38.179	-0.004	-0.004	0.000	0.000	0.000	0.000
440	B	634	HOH	0	0.020	0.012	20.250	0.000	0.000	0.000	0.000	0.000	0.000
441	B	635	HOH	0	-0.035	-0.020	12.548	-0.003	-0.003	0.000	0.000	0.000	0.000
442	B	636	HOH	0	-0.026	-0.018	16.014	-0.040	-0.040	0.000	0.000	0.000	0.000
443	B	637	HOH	0	-0.006	-0.029	40.193	-0.001	-0.001	0.000	0.000	0.000	0.000
444	B	638	HOH	0	0.004	-0.003	43.156	0.003	0.003	0.000	0.000	0.000	0.000
445	B	639	HOH	0	0.010	-0.001	15.184	-0.013	-0.013	0.000	0.000	0.000	0.000
446	B	640	HOH	0	0.042	0.026	15.436	0.023	0.023	0.000	0.000	0.000	0.000
447	B	641	HOH	0	-0.046	-0.031	36.030	-0.001	-0.001	0.000	0.000	0.000	0.000
448	B	642	HOH	0	-0.012	-0.015	20.777	-0.018	-0.018	0.000	0.000	0.000	0.000
449	B	643	HOH	0	0.012	0.012	9.946	0.031	0.031	0.000	0.000	0.000	0.000
451	B	645	HOH	0	-0.023	-0.017	12.330	-0.018	-0.018	0.000	0.000	0.000	0.000
453	B	647	HOH	0	0.004	0.005	27.331	0.009	0.009	0.000	0.000	0.000	0.000
454	B	648	HOH	0	0.003	0.008	6.808	-0.027	-0.027	0.000	0.000	0.000	0.000
455	B	649	HOH	0	-0.020	-0.011	13.737	-0.059	-0.059	0.000	0.000	0.000	0.000
456	B	650	HOH	0	0.020	0.010	23.567	0.018	0.018	0.000	0.000	0.000	0.000
457	B	651	HOH	0	-0.049	-0.051	22.796	-0.001	-0.001	0.000	0.000	0.000	0.000
458	B	652	HOH	0	0.037	0.022	15.972	-0.004	-0.004	0.000	0.000	0.000	0.000
459	B	653	HOH	0	-0.016	-0.013	38.321	-0.004	-0.004	0.000	0.000	0.000	0.000
460	B	654	HOH	0	-0.018	-0.015	30.067	0.006	0.006	0.000	0.000	0.000	0.000
461	B	655	HOH	0	0.003	0.022	23.701	-0.002	-0.002	0.000	0.000	0.000	0.000
462	B	656	HOH	0	-0.004	-0.002	19.554	0.026	0.026	0.000	0.000	0.000	0.000
463	B	657	HOH	0	-0.048	-0.024	43.079	-0.003	-0.003	0.000	0.000	0.000	0.000
464	B	658	HOH	0	-0.001	-0.001	25.364	0.008	0.008	0.000	0.000	0.000	0.000
465	B	659	HOH	0	-0.027	0.001	25.892	-0.007	-0.007	0.000	0.000	0.000	0.000
466	B	660	HOH	0	0.039	0.024	22.457	0.017	0.017	0.000	0.000	0.000	0.000
467	B	661	HOH	0	0.061	0.037	40.366	-0.002	-0.002	0.000	0.000	0.000	0.000
468	B	662	HOH	0	-0.011	-0.010	23.841	-0.015	-0.015	0.000	0.000	0.000	0.000
469	B	663	HOH	0	-0.032	-0.016	6.459	-0.186	-0.186	0.000	0.000	0.000	0.000
470	B	664	HOH	0	0.020	0.041	35.775	0.004	0.004	0.000	0.000	0.000	0.000
471	B	665	HOH	0	-0.031	-0.019	23.714	-0.003	-0.003	0.000	0.000	0.000	0.000
473	B	667	HOH	0	-0.007	-0.014	11.070	0.048	0.048	0.000	0.000	0.000	0.000
474	B	668	HOH	0	0.037	0.040	24.686	0.018	0.018	0.000	0.000	0.000	0.000
475	B	669	HOH	0	0.012	0.014	5.767	0.083	0.083	0.000	0.000	0.000	0.000
476	B	670	HOH	0	0.031	0.009	8.731	-0.024	-0.024	0.000	0.000	0.000	0.000
477	B	671	HOH	0	0.000	-0.001	38.845	-0.004	-0.004	0.000	0.000	0.000	0.000
478	B	672	HOH	0	-0.019	-0.014	15.073	-0.019	-0.019	0.000	0.000	0.000	0.000
479	B	673	HOH	0	0.028	0.020	45.527	0.003	0.003	0.000	0.000	0.000	0.000
480	B	674	HOH	0	-0.023	-0.037	19.008	0.014	0.014	0.000	0.000	0.000	0.000
481	B	675	HOH	0	0.045	0.022	29.964	0.009	0.009	0.000	0.000	0.000	0.000
482	B	676	HOH	0	-0.020	-0.014	30.216	-0.006	-0.006	0.000	0.000	0.000	0.000
483	B	677	HOH	0	0.018	0.007	39.872	-0.001	-0.001	0.000	0.000	0.000	0.000
484	B	678	HOH	0	-0.005	-0.005	28.092	0.011	0.011	0.000	0.000	0.000	0.000
485	B	679	HOH	0	0.033	0.022	16.271	-0.030	-0.030	0.000	0.000	0.000	0.000
486	B	680	HOH	0	0.004	0.005	19.833	-0.009	-0.009	0.000	0.000	0.000	0.000
487	B	681	HOH	0	-0.016	-0.009	42.104	0.000	0.000	0.000	0.000	0.000	0.000
488	B	682	HOH	0	0.057	0.076	17.309	-0.029	-0.029	0.000	0.000	0.000	0.000
489	B	683	HOH	0	-0.030	-0.015	13.385	-0.035	-0.035	0.000	0.000	0.000	0.000
490	B	684	HOH	0	-0.014	-0.007	20.525	-0.027	-0.027	0.000	0.000	0.000	0.000
491	B	685	HOH	0	0.003	0.006	9.427	-0.060	-0.060	0.000	0.000	0.000	0.000
492	B	686	HOH	0	-0.053	-0.044	11.197	-0.087	-0.087	0.000	0.000	0.000	0.000
493	B	687	HOH	0	0.034	0.000	21.803	0.008	0.008	0.000	0.000	0.000	0.000
494	B	688	HOH	0	0.029	0.016	30.361	-0.003	-0.003	0.000	0.000	0.000	0.000
495	B	689	HOH	0	0.060	0.058	24.175	-0.006	-0.006	0.000	0.000	0.000	0.000
496	B	690	HOH	0	0.036	0.033	40.553	0.001	0.001	0.000	0.000	0.000	0.000
497	B	691	HOH	0	-0.003	-0.003	21.185	0.012	0.012	0.000	0.000	0.000	0.000
498	B	692	HOH	0	-0.018	-0.029	23.487	0.014	0.014	0.000	0.000	0.000	0.000
499	B	693	HOH	0	-0.032	-0.049	12.191	0.002	0.002	0.000	0.000	0.000	0.000
500	B	694	HOH	0	0.043	0.040	26.455	0.010	0.010	0.000	0.000	0.000	0.000
501	B	695	HOH	0	-0.003	-0.010	40.609	0.001	0.001	0.000	0.000	0.000	0.000
502	B	696	HOH	0	0.027	0.016	22.137	0.005	0.005	0.000	0.000	0.000	0.000
503	B	697	HOH	0	0.014	0.002	10.345	-0.020	-0.020	0.000	0.000	0.000	0.000
504	B	698	HOH	0	0.020	0.012	17.850	0.009	0.009	0.000	0.000	0.000	0.000
505	B	699	HOH	0	-0.025	-0.015	27.079	-0.001	-0.001	0.000	0.000	0.000	0.000
506	B	700	HOH	0	0.017	0.008	7.119	0.320	0.320	0.000	0.000	0.000	0.000
507	B	701	HOH	0	0.015	0.012	27.625	0.000	0.000	0.000	0.000	0.000	0.000
508	B	702	HOH	0	-0.030	-0.014	35.286	-0.003	-0.003	0.000	0.000	0.000	0.000
509	B	703	HOH	0	0.062	0.044	22.214	0.004	0.004	0.000	0.000	0.000	0.000
510	B	704	HOH	0	-0.008	0.004	19.834	0.000	0.000	0.000	0.000	0.000	0.000
511	B	705	HOH	0	0.052	0.073	41.373	-0.003	-0.003	0.000	0.000	0.000	0.000
512	B	706	HOH	0	-0.049	-0.044	25.093	-0.007	-0.007	0.000	0.000	0.000	0.000
513	B	707	HOH	0	0.028	0.014	9.947	-0.035	-0.035	0.000	0.000	0.000	0.000
514	B	708	HOH	0	-0.035	-0.027	21.477	-0.004	-0.004	0.000	0.000	0.000	0.000
515	B	709	HOH	0	-0.017	-0.022	16.071	-0.009	-0.009	0.000	0.000	0.000	0.000
516	B	710	HOH	0	-0.008	-0.002	19.173	-0.015	-0.015	0.000	0.000	0.000	0.000
517	B	711	HOH	0	-0.012	-0.007	11.321	0.048	0.048	0.000	0.000	0.000	0.000
518	B	712	HOH	0	-0.015	-0.008	29.454	0.004	0.004	0.000	0.000	0.000	0.000
519	B	713	HOH	0	-0.004	-0.005	17.291	-0.014	-0.014	0.000	0.000	0.000	0.000
520	B	714	HOH	0	0.001	0.017	19.805	-0.014	-0.014	0.000	0.000	0.000	0.000
521	B	715	HOH	0	0.001	0.004	6.323	0.100	0.100	0.000	0.000	0.000	0.000
522	B	716	HOH	0	-0.049	-0.039	22.593	-0.019	-0.019	0.000	0.000	0.000	0.000
523	B	717	HOH	0	-0.021	-0.007	20.917	-0.008	-0.008	0.000	0.000	0.000	0.000
524	B	718	HOH	0	0.024	0.010	11.161	-0.071	-0.071	0.000	0.000	0.000	0.000
525	B	719	HOH	0	0.018	0.019	9.482	0.031	0.031	0.000	0.000	0.000	0.000
526	B	720	HOH	0	-0.002	0.013	16.543	-0.010	-0.010	0.000	0.000	0.000	0.000
527	B	721	HOH	0	0.049	0.031	20.385	0.006	0.006	0.000	0.000	0.000	0.000
528	B	722	HOH	0	0.005	0.010	24.911	-0.006	-0.006	0.000	0.000	0.000	0.000
529	B	723	HOH	0	-0.058	-0.038	38.474	-0.003	-0.003	0.000	0.000	0.000	0.000
530	B	724	HOH	0	-0.030	-0.019	41.006	-0.001	-0.001	0.000	0.000	0.000	0.000
531	B	725	HOH	0	-0.014	-0.047	19.449	-0.020	-0.020	0.000	0.000	0.000	0.000
532	B	726	HOH	0	0.012	0.003	29.299	0.009	0.009	0.000	0.000	0.000	0.000
533	B	727	HOH	0	0.027	0.014	16.495	-0.001	-0.001	0.000	0.000	0.000	0.000
534	B	728	HOH	0	0.011	0.011	25.389	0.015	0.015	0.000	0.000	0.000	0.000
535	B	729	HOH	0	0.013	0.005	28.654	0.004	0.004	0.000	0.000	0.000	0.000
536	B	730	HOH	0	-0.034	-0.021	8.445	0.008	0.008	0.000	0.000	0.000	0.000
537	B	731	HOH	0	-0.012	-0.007	17.890	-0.011	-0.011	0.000	0.000	0.000	0.000
538	B	732	HOH	0	-0.008	-0.008	23.404	-0.014	-0.014	0.000	0.000	0.000	0.000
539	B	733	HOH	0	-0.068	-0.075	18.412	-0.015	-0.015	0.000	0.000	0.000	0.000
540	B	734	HOH	0	0.031	0.031	41.101	0.002	0.002	0.000	0.000	0.000	0.000
541	B	735	HOH	0	-0.041	-0.049	22.481	-0.006	-0.006	0.000	0.000	0.000	0.000
542	B	736	HOH	0	-0.053	-0.064	18.366	-0.021	-0.021	0.000	0.000	0.000	0.000
543	B	737	HOH	0	-0.032	-0.034	17.245	-0.002	-0.002	0.000	0.000	0.000	0.000
544	B	738	HOH	0	-0.035	-0.019	40.058	-0.004	-0.004	0.000	0.000	0.000	0.000
545	B	739	HOH	0	-0.048	-0.040	27.839	-0.006	-0.006	0.000	0.000	0.000	0.000
546	B	740	HOH	0	0.050	0.066	29.170	0.005	0.005	0.000	0.000	0.000	0.000
547	B	741	HOH	0	-0.017	-0.016	15.685	-0.019	-0.019	0.000	0.000	0.000	0.000
548	B	742	HOH	0	-0.040	-0.026	32.061	0.007	0.007	0.000	0.000	0.000	0.000
549	B	743	HOH	0	-0.064	-0.060	7.820	0.068	0.068	0.000	0.000	0.000	0.000
550	B	744	HOH	0	0.038	0.031	17.930	0.031	0.031	0.000	0.000	0.000	0.000
551	B	745	HOH	0	0.013	0.003	26.671	0.004	0.004	0.000	0.000	0.000	0.000
552	B	746	HOH	0	-0.045	-0.040	18.163	0.006	0.006	0.000	0.000	0.000	0.000
553	B	747	HOH	0	-0.029	-0.030	38.585	-0.004	-0.004	0.000	0.000	0.000	0.000
554	B	748	HOH	0	0.025	0.041	13.947	0.060	0.060	0.000	0.000	0.000	0.000
555	B	749	HOH	0	-0.024	-0.025	38.717	0.004	0.004	0.000	0.000	0.000	0.000
556	B	750	HOH	0	-0.036	-0.033	45.776	-0.002	-0.002	0.000	0.000	0.000	0.000
557	B	751	HOH	0	-0.032	-0.046	18.682	0.007	0.007	0.000	0.000	0.000	0.000
558	B	752	HOH	0	-0.014	-0.046	42.097	0.003	0.003	0.000	0.000	0.000	0.000
559	B	753	HOH	0	-0.027	-0.029	24.235	0.016	0.016	0.000	0.000	0.000	0.000
560	B	754	HOH	0	-0.018	-0.003	24.291	-0.001	-0.001	0.000	0.000	0.000	0.000
561	B	755	HOH	0	-0.019	-0.007	25.848	-0.001	-0.001	0.000	0.000	0.000	0.000
562	B	756	HOH	0	0.039	0.032	21.078	-0.011	-0.011	0.000	0.000	0.000	0.000
563	B	757	HOH	0	0.007	-0.002	42.622	0.001	0.001	0.000	0.000	0.000	0.000
564	B	758	HOH	0	-0.007	-0.005	25.925	-0.010	-0.010	0.000	0.000	0.000	0.000
565	B	759	HOH	0	-0.011	-0.023	27.914	-0.008	-0.008	0.000	0.000	0.000	0.000
566	B	760	HOH	0	-0.034	-0.035	12.643	-0.030	-0.030	0.000	0.000	0.000	0.000
567	B	761	HOH	0	-0.015	0.021	18.034	-0.036	-0.036	0.000	0.000	0.000	0.000
568	B	762	HOH	0	0.038	0.010	22.396	0.008	0.008	0.000	0.000	0.000	0.000
569	B	763	HOH	0	-0.052	-0.036	44.793	-0.001	-0.001	0.000	0.000	0.000	0.000
570	B	764	HOH	0	0.008	0.002	30.762	0.000	0.000	0.000	0.000	0.000	0.000
571	B	765	HOH	0	0.039	0.031	28.468	0.001	0.001	0.000	0.000	0.000	0.000
572	B	766	HOH	0	0.007	0.002	45.241	0.001	0.001	0.000	0.000	0.000	0.000
573	B	767	HOH	0	-0.005	-0.008	44.996	-0.002	-0.002	0.000	0.000	0.000	0.000
574	B	768	HOH	0	0.010	0.003	45.886	0.001	0.001	0.000	0.000	0.000	0.000
575	B	769	HOH	0	-0.003	-0.001	23.478	-0.009	-0.009	0.000	0.000	0.000	0.000
576	B	770	HOH	0	-0.027	-0.018	13.004	0.024	0.024	0.000	0.000	0.000	0.000
577	B	771	HOH	0	0.033	0.027	13.048	-0.016	-0.016	0.000	0.000	0.000	0.000
578	B	772	HOH	0	-0.004	-0.012	16.384	-0.003	-0.003	0.000	0.000	0.000	0.000
579	B	773	HOH	0	-0.053	-0.070	35.337	-0.004	-0.004	0.000	0.000	0.000	0.000
580	B	774	HOH	0	-0.010	-0.005	38.572	0.004	0.004	0.000	0.000	0.000	0.000
581	B	775	HOH	0	-0.009	-0.010	25.240	0.003	0.003	0.000	0.000	0.000	0.000
582	B	776	HOH	0	0.031	0.025	16.109	0.017	0.017	0.000	0.000	0.000	0.000
583	B	777	HOH	0	-0.015	-0.012	28.747	-0.004	-0.004	0.000	0.000	0.000	0.000
584	B	778	HOH	0	0.030	0.023	43.191	0.003	0.003	0.000	0.000	0.000	0.000
585	B	779	HOH	0	0.032	0.018	9.519	-0.030	-0.030	0.000	0.000	0.000	0.000
586	B	780	HOH	0	0.032	0.024	11.140	-0.013	-0.013	0.000	0.000	0.000	0.000
587	B	781	HOH	0	-0.005	0.000	43.380	0.001	0.001	0.000	0.000	0.000	0.000
588	B	782	HOH	0	0.050	0.032	23.143	0.024	0.024	0.000	0.000	0.000	0.000
589	B	783	HOH	0	0.004	0.001	21.588	-0.004	-0.004	0.000	0.000	0.000	0.000
590	B	784	HOH	0	-0.016	-0.007	42.332	0.003	0.003	0.000	0.000	0.000	0.000

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