FMO DATABASE

FMODB ID: VRQZ1

Calculation Name: 7CB7-A-Xray343

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: A

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	589
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603

Total energy (hartree)

FMO2-HF: Electronic energy	-5653851.478806
FMO2-HF: Nuclear repulsion	5509534.3834
FMO2-HF: Total energy	-144317.095406
FMO2-MP2: Total energy	-144718.85141

3D Structure

Snapshot

Ligand structure

B1S

Ligand Interaction

Ligand binding energy (frag 308 : frag 1-307)

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.
-128.110245	-97.482413	65.383384	-30.921192	-65.090024	0.034683

Interactive mode: IFIE and PIEDA for fragment #308(A:403:B1S)

Summations of interaction energy for fragment #308(A:403: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.
-168.455	-136.052	95.877	-47.864	-80.418	-0.1

Interaction energy analysis for fragmet #308(A:403:B1S)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.146 / q_NPA : -0.117

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].
32	A	27	LEU	0	-0.065	-0.013	3.345	-2.358	-1.439	0.031	-0.354	-0.596	0.002
33	A	28	ASN	0	-0.029	-0.017	5.316	0.007	0.078	-0.001	-0.001	-0.068	0.000
46	A	41	HIS	0	0.007	-0.023	1.858	-15.906	-15.635	9.869	-3.805	-6.336	0.026
47	A	42	VAL	0	0.024	0.007	4.574	0.286	0.446	-0.001	-0.010	-0.149	0.000
49	A	44	CYS	0	-0.082	-0.017	3.911	-0.311	-0.158	0.001	-0.020	-0.134	0.000
54	A	49	MET	0	-0.043	-0.012	2.396	-1.948	-0.600	1.929	-0.464	-2.813	0.000
55	A	50	LEU	0	0.027	0.028	3.685	-1.135	-0.713	0.010	-0.102	-0.330	-0.001
57	A	52	PRO	0	0.000	0.037	3.840	0.045	0.201	0.000	-0.019	-0.138	0.000
59	A	54	TYR	0	0.030	-0.040	3.130	-0.417	0.181	0.050	-0.177	-0.471	0.000
145	A	140	PHE	0	-0.021	0.003	2.803	-3.843	-2.241	0.867	-0.827	-1.642	0.009
146	A	141	LEU	0	0.078	0.063	2.934	-5.776	-3.542	0.321	-0.939	-1.616	-0.004
147	A	142	ASN	0	0.103	0.055	2.186	-4.537	1.452	2.703	-3.038	-5.655	-0.016
148	A	143	GLY	0	0.035	0.040	2.976	1.344	1.317	0.092	0.769	-0.834	-0.002
149	A	144	SER	0	0.009	0.005	2.698	0.552	2.635	0.265	-0.890	-1.459	-0.005
151	A	146	GLY	0	0.028	-0.008	3.430	-0.301	0.192	0.018	0.300	-0.812	0.001
168	A	163	HIS	0	-0.005	0.000	1.769	-18.658	-22.391	11.434	-3.863	-3.838	0.044
169	A	164	HIS	0	-0.001	-0.005	3.454	-2.862	-1.587	0.010	-0.470	-0.814	-0.001
170	A	165	MET	0	-0.002	-0.005	1.974	-22.156	-18.623	13.558	-6.505	-10.586	-0.034
171	A	166	GLU	-1	-0.694	-0.782	1.982	-24.501	-22.074	12.763	-4.753	-10.436	-0.006
172	A	167	LEU	0	-0.002	0.017	2.468	-8.445	-6.188	1.206	-1.160	-2.303	-0.017
177	A	172	HIS	0	-0.057	-0.025	2.895	-1.040	0.887	0.349	-0.784	-1.492	0.007
186	A	181	PHE	0	0.048	0.006	4.332	0.003	0.114	-0.001	-0.005	-0.105	0.000
192	A	187	ASP	-1	-0.682	-0.789	2.459	-1.441	-0.699	1.027	-0.433	-1.335	0.002
193	A	188	ARG	1	0.806	0.877	2.683	-1.064	-0.287	2.229	-0.292	-2.714	-0.011
194	A	189	GLN	0	0.055	0.041	2.023	-11.483	-7.035	6.596	-3.292	-7.753	-0.030
195	A	190	THR	0	-0.013	-0.016	3.279	0.352	0.613	0.060	0.216	-0.537	0.000
197	A	192	GLN	0	0.056	0.038	4.440	0.465	0.595	-0.001	-0.003	-0.126	0.000
325	A	517	HOH	0	-0.008	-0.016	1.816	-9.856	-12.630	8.471	-3.508	-2.189	-0.035
337	A	529	HOH	0	-0.051	-0.060	1.980	-0.951	0.186	2.345	-1.769	-1.713	-0.015
345	A	537	HOH	0	-0.038	-0.031	3.438	-1.139	-0.484	0.017	-0.351	-0.321	-0.002
377	A	569	HOH	0	-0.003	-0.013	2.472	-1.127	0.278	1.166	-1.124	-1.447	-0.013
381	A	573	HOH	0	0.010	-0.004	4.863	-0.467	-0.397	-0.001	-0.003	-0.067	0.000
385	A	577	HOH	0	-0.008	0.003	4.425	0.372	0.414	-0.001	-0.004	-0.037	0.000
396	A	588	HOH	0	-0.029	-0.033	1.696	-9.937	-15.900	14.752	-5.329	-3.460	0.032
411	A	603	HOH	0	-0.028	-0.026	4.733	0.121	0.160	-0.001	-0.002	-0.036	0.000
469	A	661	HOH	0	-0.056	-0.043	4.357	0.214	0.247	-0.001	-0.002	-0.031	0.000
481	A	673	HOH	0	-0.011	-0.010	3.891	-1.495	-1.320	0.000	-0.082	-0.092	0.000
489	A	681	HOH	0	-0.018	-0.026	2.438	-7.010	-4.681	1.739	-1.700	-2.368	-0.016
495	A	687	HOH	0	-0.055	-0.048	2.699	-2.351	-0.807	0.646	-0.997	-1.192	-0.010
506	A	698	HOH	0	-0.001	-0.008	3.493	1.143	1.268	0.000	-0.036	-0.089	0.000
512	A	704	HOH	0	0.034	0.017	3.063	-5.111	-3.223	0.262	-1.084	-1.067	0.003
530	A	722	HOH	0	-0.052	-0.052	2.358	-2.626	-1.555	1.099	-0.952	-1.217	-0.008
1	A	-4	GLY	0	-0.004	-0.004	34.015	-0.006	-0.006	0.000	0.000	0.000	0.000
2	A	-3	SER	0	-0.026	-0.026	28.952	0.003	0.003	0.000	0.000	0.000	0.000
3	A	-2	GLY	0	0.037	0.040	29.381	0.016	0.016	0.000	0.000	0.000	0.000
4	A	-1	GLY	0	0.033	0.036	31.672	-0.016	-0.016	0.000	0.000	0.000	0.000
5	A	0	GLY	0	0.065	0.032	32.123	0.016	0.016	0.000	0.000	0.000	0.000
6	A	1	SER	0	-0.066	-0.030	31.045	0.003	0.003	0.000	0.000	0.000	0.000
7	A	2	GLY	0	0.110	0.046	27.454	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	3	PHE	0	-0.019	0.026	24.725	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	4	ARG	1	0.978	0.990	22.851	-0.272	-0.272	0.000	0.000	0.000	0.000
10	A	5	LYS	1	0.829	0.929	15.452	-1.029	-1.029	0.000	0.000	0.000	0.000
11	A	6	MET	0	-0.049	-0.004	20.648	-0.036	-0.036	0.000	0.000	0.000	0.000
12	A	7	ALA	0	0.032	0.018	17.645	0.035	0.035	0.000	0.000	0.000	0.000
13	A	8	PHE	0	-0.035	-0.028	19.616	-0.089	-0.089	0.000	0.000	0.000	0.000
14	A	9	PRO	0	0.001	-0.011	20.105	0.041	0.041	0.000	0.000	0.000	0.000
15	A	10	SER	0	0.027	-0.011	17.655	0.014	0.014	0.000	0.000	0.000	0.000
16	A	11	GLY	0	0.027	0.028	19.069	0.004	0.004	0.000	0.000	0.000	0.000
17	A	12	LYS	1	0.873	0.915	20.982	-0.382	-0.382	0.000	0.000	0.000	0.000
18	A	13	VAL	0	0.058	0.043	15.174	-0.028	-0.028	0.000	0.000	0.000	0.000
19	A	14	GLU	-1	-0.828	-0.902	16.412	0.479	0.479	0.000	0.000	0.000	0.000
20	A	15	GLY	0	-0.080	-0.025	17.317	-0.036	-0.036	0.000	0.000	0.000	0.000
21	A	16	CYS	0	-0.044	-0.017	16.815	-0.041	-0.041	0.000	0.000	0.000	0.000
22	A	17	MET	0	-0.020	0.022	10.738	0.031	0.031	0.000	0.000	0.000	0.000
23	A	18	VAL	0	-0.013	0.005	12.949	-0.072	-0.072	0.000	0.000	0.000	0.000
24	A	19	GLN	0	0.025	0.010	9.734	-0.044	-0.044	0.000	0.000	0.000	0.000
25	A	20	VAL	0	0.004	-0.005	9.108	0.022	0.022	0.000	0.000	0.000	0.000
26	A	21	THR	0	0.001	-0.025	8.472	-0.067	-0.067	0.000	0.000	0.000	0.000
27	A	22	CYS	0	-0.080	-0.019	9.460	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	23	GLY	0	0.035	0.036	10.257	0.049	0.049	0.000	0.000	0.000	0.000
29	A	24	THR	0	0.004	-0.001	10.094	-0.045	-0.045	0.000	0.000	0.000	0.000
30	A	25	THR	0	-0.032	0.011	5.034	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	26	THR	0	0.024	0.018	5.767	0.109	0.109	0.000	0.000	0.000	0.000
34	A	29	GLY	0	0.029	0.006	8.175	0.137	0.137	0.000	0.000	0.000	0.000
35	A	30	LEU	0	0.000	0.001	11.054	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	31	TRP	0	-0.026	-0.012	13.963	-0.038	-0.038	0.000	0.000	0.000	0.000
37	A	32	LEU	0	0.001	-0.002	17.322	0.007	0.007	0.000	0.000	0.000	0.000
38	A	33	ASP	-1	-0.785	-0.872	20.301	0.254	0.254	0.000	0.000	0.000	0.000
39	A	34	ASP	-1	-0.818	-0.890	22.459	0.196	0.196	0.000	0.000	0.000	0.000
40	A	35	VAL	0	-0.029	-0.019	17.800	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	36	VAL	0	-0.007	-0.002	13.317	0.029	0.029	0.000	0.000	0.000	0.000
42	A	37	TYR	0	-0.005	-0.008	13.766	-0.027	-0.027	0.000	0.000	0.000	0.000
43	A	38	CYS	0	0.014	0.001	8.665	0.031	0.031	0.000	0.000	0.000	0.000
44	A	39	PRO	0	0.046	0.023	5.493	-0.127	-0.127	0.000	0.000	0.000	0.000
45	A	40	ARG	1	0.852	0.923	6.156	0.459	0.459	0.000	0.000	0.000	0.000
48	A	43	ILE	0	-0.013	-0.004	7.189	-0.160	-0.160	0.000	0.000	0.000	0.000
50	A	45	THR	0	0.075	0.051	6.698	0.209	0.209	0.000	0.000	0.000	0.000
51	A	46	SER	0	0.014	-0.005	6.303	-0.093	-0.093	0.000	0.000	0.000	0.000
52	A	47	GLU	-1	-0.696	-0.778	6.497	-0.154	-0.154	0.000	0.000	0.000	0.000
53	A	48	ASP	-1	-0.751	-0.823	6.936	-0.271	-0.271	0.000	0.000	0.000	0.000
56	A	51	ASN	0	-0.028	0.009	6.409	-0.061	-0.061	0.000	0.000	0.000	0.000
58	A	53	ASN	0	0.001	0.005	6.945	0.016	0.016	0.000	0.000	0.000	0.000
60	A	55	GLU	-1	-0.747	-0.817	9.704	0.061	0.061	0.000	0.000	0.000	0.000
61	A	56	ASP	-1	-0.770	-0.832	12.999	-0.087	-0.087	0.000	0.000	0.000	0.000
62	A	57	LEU	0	-0.094	-0.042	8.172	0.022	0.022	0.000	0.000	0.000	0.000
63	A	58	LEU	0	0.037	0.014	12.171	0.037	0.037	0.000	0.000	0.000	0.000
64	A	59	ILE	0	-0.012	0.016	13.506	0.021	0.021	0.000	0.000	0.000	0.000
65	A	60	ARG	1	0.834	0.922	15.148	0.088	0.088	0.000	0.000	0.000	0.000
66	A	61	LYS	1	0.838	0.954	11.858	-0.050	-0.050	0.000	0.000	0.000	0.000
67	A	62	SER	0	0.033	0.005	16.427	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	63	ASN	0	0.005	-0.002	18.243	0.018	0.018	0.000	0.000	0.000	0.000
69	A	64	HIS	0	0.010	0.003	18.517	0.014	0.014	0.000	0.000	0.000	0.000
70	A	65	ASN	0	-0.015	-0.003	15.823	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	66	PHE	0	0.028	0.032	12.265	0.014	0.014	0.000	0.000	0.000	0.000
72	A	67	LEU	0	0.005	0.019	13.697	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	68	VAL	0	0.023	0.006	13.217	0.008	0.008	0.000	0.000	0.000	0.000
74	A	69	GLN	0	-0.008	0.004	14.278	-0.030	-0.030	0.000	0.000	0.000	0.000
75	A	70	ALA	0	0.061	0.034	15.139	0.023	0.023	0.000	0.000	0.000	0.000
76	A	71	GLY	0	0.014	0.008	17.029	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	72	ASN	0	-0.025	-0.021	18.002	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	73	VAL	0	-0.009	0.004	20.539	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	74	GLN	0	0.000	-0.001	18.818	0.016	0.016	0.000	0.000	0.000	0.000
80	A	75	LEU	0	0.007	0.014	17.996	0.001	0.001	0.000	0.000	0.000	0.000
81	A	76	ARG	1	0.916	0.969	19.145	-0.095	-0.095	0.000	0.000	0.000	0.000
82	A	77	VAL	0	0.013	0.015	16.739	0.010	0.010	0.000	0.000	0.000	0.000
83	A	78	ILE	0	-0.055	-0.027	20.143	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	79	GLY	0	0.010	0.012	21.229	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	80	HIS	0	-0.003	0.011	16.255	0.009	0.009	0.000	0.000	0.000	0.000
86	A	81	SER	0	-0.012	0.013	16.761	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	82	MET	0	0.040	0.053	11.219	0.010	0.010	0.000	0.000	0.000	0.000
88	A	83	GLN	0	-0.014	0.002	13.534	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	84	ASN	0	-0.030	-0.004	12.445	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	85	CYS	0	-0.061	-0.020	7.362	-0.101	-0.101	0.000	0.000	0.000	0.000
91	A	86	VAL	0	0.007	0.006	8.227	-0.026	-0.026	0.000	0.000	0.000	0.000
92	A	87	LEU	0	-0.041	-0.020	10.625	-0.062	-0.062	0.000	0.000	0.000	0.000
93	A	88	LYS	1	0.882	0.937	12.276	-0.208	-0.208	0.000	0.000	0.000	0.000
94	A	89	LEU	0	-0.003	-0.009	13.071	-0.042	-0.042	0.000	0.000	0.000	0.000
95	A	90	LYS	1	0.900	0.971	17.076	-0.167	-0.167	0.000	0.000	0.000	0.000
96	A	91	VAL	0	0.030	0.011	18.527	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	92	ASP	-1	-0.807	-0.862	21.432	0.122	0.122	0.000	0.000	0.000	0.000
98	A	93	THR	0	-0.012	-0.007	23.098	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	94	ALA	0	0.006	0.004	23.253	0.016	0.016	0.000	0.000	0.000	0.000
100	A	95	ASN	0	0.008	-0.008	20.022	-0.037	-0.037	0.000	0.000	0.000	0.000
101	A	96	PRO	0	-0.014	0.002	23.310	0.009	0.009	0.000	0.000	0.000	0.000
102	A	97	LYS	1	0.904	0.957	22.346	-0.259	-0.259	0.000	0.000	0.000	0.000
103	A	98	THR	0	0.008	0.018	22.322	0.041	0.041	0.000	0.000	0.000	0.000
104	A	99	PRO	0	-0.010	0.012	21.543	-0.022	-0.022	0.000	0.000	0.000	0.000
105	A	100	LYS	1	0.956	0.986	24.533	-0.284	-0.284	0.000	0.000	0.000	0.000
106	A	101	TYR	0	-0.038	-0.014	21.506	0.038	0.038	0.000	0.000	0.000	0.000
107	A	102	LYS	1	0.931	0.956	22.738	-0.410	-0.410	0.000	0.000	0.000	0.000
108	A	103	PHE	0	0.005	0.019	18.279	0.067	0.067	0.000	0.000	0.000	0.000
109	A	104	VAL	0	-0.008	0.003	19.624	-0.063	-0.063	0.000	0.000	0.000	0.000
110	A	105	ARG	1	0.850	0.922	14.086	-0.577	-0.577	0.000	0.000	0.000	0.000
111	A	106	ILE	0	-0.045	-0.013	15.704	-0.069	-0.069	0.000	0.000	0.000	0.000
112	A	107	GLN	0	0.024	0.001	19.273	0.009	0.009	0.000	0.000	0.000	0.000
113	A	108	PRO	0	0.008	0.006	18.679	0.070	0.070	0.000	0.000	0.000	0.000
114	A	109	GLY	0	-0.008	-0.009	18.992	-0.097	-0.097	0.000	0.000	0.000	0.000
115	A	110	GLN	0	-0.001	0.004	19.996	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	111	THR	0	-0.004	-0.011	17.648	0.111	0.111	0.000	0.000	0.000	0.000
117	A	112	PHE	0	-0.022	-0.008	11.781	-0.105	-0.105	0.000	0.000	0.000	0.000
118	A	113	SER	0	0.000	0.000	15.689	0.035	0.035	0.000	0.000	0.000	0.000
119	A	114	VAL	0	0.036	0.025	9.188	-0.023	-0.023	0.000	0.000	0.000	0.000
120	A	115	LEU	0	-0.018	0.005	12.577	-0.166	-0.166	0.000	0.000	0.000	0.000
121	A	116	ALA	0	0.047	0.037	8.901	0.124	0.124	0.000	0.000	0.000	0.000
122	A	117	CYS	0	-0.030	-0.004	8.504	-0.452	-0.452	0.000	0.000	0.000	0.000
123	A	118	TYR	0	0.026	0.012	5.268	0.442	0.442	0.000	0.000	0.000	0.000
124	A	119	ASN	0	0.016	0.006	8.001	0.050	0.050	0.000	0.000	0.000	0.000
125	A	120	GLY	0	0.025	0.016	9.527	0.045	0.045	0.000	0.000	0.000	0.000
126	A	121	SER	0	-0.063	-0.024	11.505	0.049	0.049	0.000	0.000	0.000	0.000
127	A	122	PRO	0	0.010	-0.019	11.934	0.064	0.064	0.000	0.000	0.000	0.000
128	A	123	SER	0	-0.026	0.011	11.253	-0.060	-0.060	0.000	0.000	0.000	0.000
129	A	124	GLY	0	0.036	0.005	12.949	-0.123	-0.123	0.000	0.000	0.000	0.000
130	A	125	VAL	0	-0.040	-0.016	13.218	0.196	0.196	0.000	0.000	0.000	0.000
131	A	126	TYR	0	-0.005	-0.002	7.860	-0.069	-0.069	0.000	0.000	0.000	0.000
132	A	127	GLN	0	0.013	0.021	14.272	0.074	0.074	0.000	0.000	0.000	0.000
133	A	128	CYS	0	-0.022	0.012	11.407	0.169	0.169	0.000	0.000	0.000	0.000
134	A	129	ALA	0	0.018	0.008	14.091	-0.171	-0.171	0.000	0.000	0.000	0.000
135	A	130	MET	0	0.012	0.034	13.011	0.242	0.242	0.000	0.000	0.000	0.000
136	A	131	ARG	1	0.752	0.857	13.806	-1.037	-1.037	0.000	0.000	0.000	0.000
137	A	132	PRO	0	0.031	0.021	16.261	0.029	0.029	0.000	0.000	0.000	0.000
138	A	133	ASN	0	-0.020	0.029	14.468	0.126	0.126	0.000	0.000	0.000	0.000
139	A	134	PHE	0	-0.015	-0.011	13.954	0.004	0.004	0.000	0.000	0.000	0.000
140	A	135	THR	0	0.013	0.020	10.496	0.180	0.180	0.000	0.000	0.000	0.000
141	A	136	ILE	0	0.001	-0.009	8.112	-0.398	-0.398	0.000	0.000	0.000	0.000
142	A	137	LYS	1	0.877	0.930	8.910	-0.203	-0.203	0.000	0.000	0.000	0.000
143	A	138	GLY	0	0.043	0.022	7.480	-0.488	-0.488	0.000	0.000	0.000	0.000
144	A	139	SER	0	-0.001	-0.003	6.729	-0.804	-0.804	0.000	0.000	0.000	0.000
152	A	147	SER	0	-0.061	-0.015	6.390	-0.193	-0.193	0.000	0.000	0.000	0.000
153	A	148	VAL	0	0.012	-0.005	8.424	0.307	0.307	0.000	0.000	0.000	0.000
154	A	149	GLY	0	-0.033	-0.031	11.432	0.114	0.114	0.000	0.000	0.000	0.000
155	A	150	PHE	0	-0.031	-0.034	13.524	-0.205	-0.205	0.000	0.000	0.000	0.000
156	A	151	ASN	0	0.036	0.005	17.248	0.013	0.013	0.000	0.000	0.000	0.000
157	A	152	ILE	0	-0.019	0.000	20.620	-0.026	-0.026	0.000	0.000	0.000	0.000
158	A	153	ASP	-1	-0.798	-0.830	23.757	0.462	0.462	0.000	0.000	0.000	0.000
159	A	154	TYR	0	-0.038	-0.010	27.292	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	155	ASP	-1	-0.799	-0.863	28.140	0.303	0.303	0.000	0.000	0.000	0.000
161	A	156	CYS	0	-0.017	0.008	25.242	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	157	VAL	0	-0.012	0.007	19.593	0.019	0.019	0.000	0.000	0.000	0.000
163	A	158	SER	0	0.004	-0.004	21.414	-0.038	-0.038	0.000	0.000	0.000	0.000
164	A	159	PHE	0	0.036	0.009	16.064	0.071	0.071	0.000	0.000	0.000	0.000
165	A	160	CYS	0	0.009	0.005	16.175	-0.023	-0.023	0.000	0.000	0.000	0.000
166	A	161	TYR	0	-0.019	0.004	6.538	-0.580	-0.580	0.000	0.000	0.000	0.000
167	A	162	MET	0	0.011	0.035	8.471	-0.115	-0.115	0.000	0.000	0.000	0.000
173	A	168	PRO	0	0.023	0.018	4.889	-1.170	-1.170	0.000	0.000	0.000	0.000
174	A	169	THR	0	-0.054	-0.031	5.824	-0.093	-0.093	0.000	0.000	0.000	0.000
175	A	170	GLY	0	0.010	0.025	6.005	0.030	0.030	0.000	0.000	0.000	0.000
176	A	171	VAL	0	-0.028	0.009	6.463	0.903	0.903	0.000	0.000	0.000	0.000
178	A	173	ALA	0	0.035	0.010	5.936	-2.129	-2.129	0.000	0.000	0.000	0.000
179	A	174	GLY	0	0.028	-0.005	6.593	0.949	0.949	0.000	0.000	0.000	0.000
180	A	175	THR	0	-0.005	0.008	7.836	-0.371	-0.371	0.000	0.000	0.000	0.000
181	A	176	ASP	-1	-0.712	-0.826	10.382	0.798	0.798	0.000	0.000	0.000	0.000
182	A	177	LEU	0	-0.016	-0.016	12.797	-0.022	-0.022	0.000	0.000	0.000	0.000
183	A	178	GLU	-1	-0.814	-0.835	15.088	0.286	0.286	0.000	0.000	0.000	0.000
184	A	179	GLY	0	0.019	0.008	11.171	-0.082	-0.082	0.000	0.000	0.000	0.000
185	A	180	ASN	0	0.001	-0.003	10.885	-0.147	-0.147	0.000	0.000	0.000	0.000
187	A	182	TYR	0	-0.062	-0.012	10.432	-0.216	-0.216	0.000	0.000	0.000	0.000
188	A	183	GLY	0	0.052	0.019	11.318	0.200	0.200	0.000	0.000	0.000	0.000
189	A	184	PRO	0	-0.032	0.002	11.923	-0.038	-0.038	0.000	0.000	0.000	0.000
190	A	185	PHE	0	-0.020	-0.001	7.060	-0.056	-0.056	0.000	0.000	0.000	0.000
191	A	186	VAL	0	0.034	0.018	5.365	-0.068	-0.068	0.000	0.000	0.000	0.000
196	A	191	ALA	0	0.035	0.027	5.832	0.102	0.102	0.000	0.000	0.000	0.000
198	A	193	ALA	0	0.024	0.024	8.365	0.045	0.045	0.000	0.000	0.000	0.000
199	A	194	ALA	0	0.019	0.023	11.152	0.101	0.101	0.000	0.000	0.000	0.000
200	A	195	GLY	0	0.025	0.024	12.977	-0.163	-0.163	0.000	0.000	0.000	0.000
201	A	196	THR	0	-0.015	-0.019	16.316	0.055	0.055	0.000	0.000	0.000	0.000
202	A	197	ASP	-1	-0.726	-0.811	16.870	0.761	0.761	0.000	0.000	0.000	0.000
203	A	198	THR	0	-0.006	-0.022	18.745	-0.062	-0.062	0.000	0.000	0.000	0.000
204	A	199	THR	0	-0.023	-0.015	20.647	0.087	0.087	0.000	0.000	0.000	0.000
205	A	200	ILE	0	-0.050	-0.017	18.929	-0.030	-0.030	0.000	0.000	0.000	0.000
206	A	201	THR	0	0.004	-0.036	23.341	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	202	VAL	0	0.030	0.013	26.011	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	203	ASN	0	0.002	-0.006	21.499	-0.051	-0.051	0.000	0.000	0.000	0.000
209	A	204	VAL	0	-0.004	0.017	25.091	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	205	LEU	0	-0.003	-0.002	26.867	-0.021	-0.021	0.000	0.000	0.000	0.000
211	A	206	ALA	0	0.013	0.013	27.318	-0.019	-0.019	0.000	0.000	0.000	0.000
212	A	207	TRP	0	-0.022	-0.016	25.960	-0.016	-0.016	0.000	0.000	0.000	0.000
213	A	208	LEU	0	0.025	0.009	28.168	-0.020	-0.020	0.000	0.000	0.000	0.000
214	A	209	TYR	0	-0.010	-0.028	31.401	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	210	ALA	0	0.025	0.015	29.523	-0.014	-0.014	0.000	0.000	0.000	0.000
216	A	211	ALA	0	-0.012	-0.004	31.470	-0.013	-0.013	0.000	0.000	0.000	0.000
217	A	212	VAL	0	-0.006	0.004	32.743	-0.015	-0.015	0.000	0.000	0.000	0.000
218	A	213	ILE	0	-0.035	-0.005	33.546	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	214	ASN	0	-0.082	-0.016	31.772	-0.016	-0.016	0.000	0.000	0.000	0.000
220	A	215	GLY	0	0.021	0.017	35.393	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	216	ASP	-1	-0.791	-0.868	34.772	0.117	0.117	0.000	0.000	0.000	0.000
222	A	217	ARG	1	0.894	0.916	36.433	-0.115	-0.115	0.000	0.000	0.000	0.000
223	A	218	TRP	0	-0.075	-0.030	33.022	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	219	PHE	0	0.023	0.015	34.408	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	220	LEU	0	-0.018	0.020	37.246	0.003	0.003	0.000	0.000	0.000	0.000
226	A	221	ASN	0	-0.001	0.007	39.692	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	222	ARG	1	0.939	0.966	42.438	-0.077	-0.077	0.000	0.000	0.000	0.000
228	A	223	PHE	0	-0.031	-0.003	42.038	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	224	THR	0	0.026	0.022	43.227	0.006	0.006	0.000	0.000	0.000	0.000
230	A	225	THR	0	0.013	-0.007	38.717	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	226	THR	0	0.016	0.024	42.069	0.007	0.007	0.000	0.000	0.000	0.000
232	A	227	LEU	0	0.019	0.008	35.392	0.003	0.003	0.000	0.000	0.000	0.000
233	A	228	ASN	0	-0.022	-0.011	37.440	0.011	0.011	0.000	0.000	0.000	0.000
234	A	229	ASP	-1	-0.731	-0.822	38.267	0.097	0.097	0.000	0.000	0.000	0.000
235	A	230	PHE	0	-0.033	-0.013	31.723	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	231	ASN	0	0.029	0.009	33.164	0.017	0.017	0.000	0.000	0.000	0.000
237	A	232	LEU	0	-0.018	0.011	33.816	0.003	0.003	0.000	0.000	0.000	0.000
238	A	233	VAL	0	-0.023	-0.009	34.403	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	234	ALA	0	0.016	0.002	30.474	0.000	0.000	0.000	0.000	0.000	0.000
240	A	235	MET	0	0.020	0.007	29.929	0.007	0.007	0.000	0.000	0.000	0.000
241	A	236	LYS	1	0.945	1.001	29.724	-0.072	-0.072	0.000	0.000	0.000	0.000
242	A	237	TYR	0	-0.039	-0.030	29.215	-0.016	-0.016	0.000	0.000	0.000	0.000
243	A	238	ASN	0	0.001	0.014	24.409	0.023	0.023	0.000	0.000	0.000	0.000
244	A	239	TYR	0	0.006	0.009	25.017	0.040	0.040	0.000	0.000	0.000	0.000
245	A	240	GLU	-1	-0.749	-0.765	23.751	0.348	0.348	0.000	0.000	0.000	0.000
246	A	241	PRO	0	0.011	0.039	26.683	-0.014	-0.014	0.000	0.000	0.000	0.000
247	A	242	LEU	0	-0.010	-0.005	29.206	0.031	0.031	0.000	0.000	0.000	0.000
248	A	243	THR	0	0.016	0.003	30.606	-0.024	-0.024	0.000	0.000	0.000	0.000
249	A	244	GLN	0	0.089	0.054	33.136	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	245	ASP	-1	-0.762	-0.836	32.269	0.261	0.261	0.000	0.000	0.000	0.000
251	A	246	HIS	0	0.001	0.005	27.286	-0.013	-0.013	0.000	0.000	0.000	0.000
252	A	247	VAL	0	-0.030	-0.016	31.796	0.003	0.003	0.000	0.000	0.000	0.000
253	A	248	ASP	-1	-0.764	-0.844	35.120	0.193	0.193	0.000	0.000	0.000	0.000
254	A	249	ILE	0	-0.026	0.003	29.442	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	250	LEU	0	0.002	0.011	30.614	0.009	0.009	0.000	0.000	0.000	0.000
256	A	251	GLY	0	0.033	0.028	33.758	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	252	PRO	0	-0.025	-0.013	34.856	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	253	LEU	0	0.038	0.024	30.917	-0.011	-0.011	0.000	0.000	0.000	0.000
259	A	254	SER	0	-0.042	-0.017	35.621	-0.014	-0.014	0.000	0.000	0.000	0.000
260	A	255	ALA	0	0.017	0.002	38.333	-0.011	-0.011	0.000	0.000	0.000	0.000
261	A	256	GLN	0	-0.008	0.019	35.570	-0.014	-0.014	0.000	0.000	0.000	0.000
262	A	257	THR	0	-0.003	-0.010	36.827	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	258	GLY	0	0.017	0.031	40.012	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	259	ILE	0	-0.053	-0.009	38.588	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	260	ALA	0	0.016	0.038	39.521	0.012	0.012	0.000	0.000	0.000	0.000
266	A	261	VAL	0	0.071	0.029	35.419	0.001	0.001	0.000	0.000	0.000	0.000
267	A	262	LEU	0	-0.019	-0.024	37.204	0.004	0.004	0.000	0.000	0.000	0.000
268	A	263	ASP	-1	-0.805	-0.872	39.373	0.115	0.115	0.000	0.000	0.000	0.000
269	A	264	MET	0	-0.004	0.022	34.261	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	265	CYS	0	-0.050	-0.012	34.973	0.006	0.006	0.000	0.000	0.000	0.000
271	A	266	ALA	0	0.011	0.010	36.052	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	267	SER	0	-0.023	-0.009	36.393	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	268	LEU	0	0.065	0.019	29.988	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	269	LYS	1	0.867	0.930	33.637	-0.114	-0.114	0.000	0.000	0.000	0.000
275	A	270	GLU	-1	-0.839	-0.881	35.641	0.080	0.080	0.000	0.000	0.000	0.000
276	A	271	LEU	0	-0.024	-0.002	31.923	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	272	LEU	0	-0.035	0.001	29.276	-0.008	-0.008	0.000	0.000	0.000	0.000
278	A	273	GLN	0	-0.074	-0.022	32.405	-0.011	-0.011	0.000	0.000	0.000	0.000
279	A	274	ASN	0	-0.006	0.009	35.525	-0.016	-0.016	0.000	0.000	0.000	0.000
280	A	275	GLY	0	-0.009	0.008	31.972	-0.010	-0.010	0.000	0.000	0.000	0.000
281	A	276	MET	0	-0.024	-0.015	28.746	0.004	0.004	0.000	0.000	0.000	0.000
282	A	277	ASN	0	0.008	0.013	32.843	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	278	GLY	0	-0.008	-0.002	32.027	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	279	ARG	1	0.854	0.947	32.965	-0.090	-0.090	0.000	0.000	0.000	0.000
285	A	280	THR	0	0.031	0.011	29.068	0.003	0.003	0.000	0.000	0.000	0.000
286	A	281	ILE	0	0.006	0.010	29.333	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	282	LEU	0	0.010	0.023	28.193	0.016	0.016	0.000	0.000	0.000	0.000
288	A	283	GLY	0	0.001	0.005	27.333	0.023	0.023	0.000	0.000	0.000	0.000
289	A	284	SER	0	-0.045	0.007	23.788	-0.022	-0.022	0.000	0.000	0.000	0.000
290	A	285	ALA	0	0.029	-0.004	25.308	-0.011	-0.011	0.000	0.000	0.000	0.000
291	A	286	LEU	0	-0.041	-0.017	20.995	-0.019	-0.019	0.000	0.000	0.000	0.000
292	A	287	LEU	0	0.001	-0.012	24.992	0.014	0.014	0.000	0.000	0.000	0.000
293	A	288	GLU	-1	-0.839	-0.885	21.109	0.445	0.445	0.000	0.000	0.000	0.000
294	A	289	ASP	-1	-0.713	-0.821	20.000	0.572	0.572	0.000	0.000	0.000	0.000
295	A	290	GLU	-1	-0.725	-0.823	15.605	1.234	1.234	0.000	0.000	0.000	0.000
296	A	291	PHE	0	-0.009	0.005	19.856	0.066	0.066	0.000	0.000	0.000	0.000
297	A	292	THR	0	0.002	0.012	22.094	-0.056	-0.056	0.000	0.000	0.000	0.000
298	A	293	PRO	0	0.038	-0.005	24.595	-0.018	-0.018	0.000	0.000	0.000	0.000
299	A	294	PHE	0	-0.020	0.004	25.197	-0.027	-0.027	0.000	0.000	0.000	0.000
300	A	295	ASP	-1	-0.729	-0.817	22.202	0.615	0.615	0.000	0.000	0.000	0.000
301	A	296	VAL	0	0.045	0.016	25.474	-0.018	-0.018	0.000	0.000	0.000	0.000
302	A	297	VAL	0	0.012	0.006	28.269	-0.021	-0.021	0.000	0.000	0.000	0.000
303	A	298	ARG	1	0.878	0.952	21.994	-0.552	-0.552	0.000	0.000	0.000	0.000
304	A	299	GLN	0	-0.026	-0.009	24.162	-0.050	-0.050	0.000	0.000	0.000	0.000
305	A	300	CYS	0	-0.048	0.000	29.148	-0.023	-0.023	0.000	0.000	0.000	0.000
306	A	301	SER	0	0.005	-0.002	32.437	-0.019	-0.019	0.000	0.000	0.000	0.000
307	A	302	GLY	0	-0.041	-0.005	32.386	-0.006	-0.006	0.000	0.000	0.000	0.000
309	A	501	HOH	0	0.000	-0.018	24.802	0.012	0.012	0.000	0.000	0.000	0.000
310	A	502	HOH	0	-0.044	-0.042	10.877	-0.034	-0.034	0.000	0.000	0.000	0.000
311	A	503	HOH	0	-0.002	-0.016	33.483	0.002	0.002	0.000	0.000	0.000	0.000
312	A	504	HOH	0	-0.006	0.000	9.215	-0.024	-0.024	0.000	0.000	0.000	0.000
313	A	505	HOH	0	0.005	-0.005	21.640	-0.034	-0.034	0.000	0.000	0.000	0.000
314	A	506	HOH	0	-0.026	-0.010	12.842	-0.007	-0.007	0.000	0.000	0.000	0.000
315	A	507	HOH	0	0.037	0.026	26.290	0.008	0.008	0.000	0.000	0.000	0.000
316	A	508	HOH	0	-0.033	-0.044	22.115	-0.013	-0.013	0.000	0.000	0.000	0.000
317	A	509	HOH	0	-0.005	-0.033	43.431	0.003	0.003	0.000	0.000	0.000	0.000
318	A	510	HOH	0	-0.041	-0.041	17.075	-0.014	-0.014	0.000	0.000	0.000	0.000
319	A	511	HOH	0	-0.017	-0.028	25.035	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	512	HOH	0	-0.012	-0.023	19.185	0.008	0.008	0.000	0.000	0.000	0.000
321	A	513	HOH	0	-0.025	-0.020	42.332	0.001	0.001	0.000	0.000	0.000	0.000
322	A	514	HOH	0	-0.019	-0.016	18.212	0.050	0.050	0.000	0.000	0.000	0.000
323	A	515	HOH	0	-0.034	-0.027	12.715	0.024	0.024	0.000	0.000	0.000	0.000
324	A	516	HOH	0	-0.083	-0.065	35.701	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	518	HOH	0	-0.053	-0.039	9.057	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	519	HOH	0	-0.002	-0.001	40.083	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	520	HOH	0	0.013	0.009	20.676	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	521	HOH	0	-0.016	-0.021	18.006	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	522	HOH	0	-0.006	-0.015	38.414	0.001	0.001	0.000	0.000	0.000	0.000
331	A	523	HOH	0	-0.003	-0.005	20.140	0.021	0.021	0.000	0.000	0.000	0.000
332	A	524	HOH	0	-0.008	-0.004	7.801	-0.119	-0.119	0.000	0.000	0.000	0.000
333	A	525	HOH	0	-0.013	-0.020	29.549	0.006	0.006	0.000	0.000	0.000	0.000
334	A	526	HOH	0	-0.005	-0.019	10.134	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	527	HOH	0	0.009	0.000	9.469	0.026	0.026	0.000	0.000	0.000	0.000
336	A	528	HOH	0	0.049	0.028	24.605	-0.015	-0.015	0.000	0.000	0.000	0.000
338	A	530	HOH	0	-0.019	-0.023	38.237	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	531	HOH	0	-0.042	-0.052	13.288	0.124	0.124	0.000	0.000	0.000	0.000
340	A	532	HOH	0	-0.009	-0.026	24.904	-0.006	-0.006	0.000	0.000	0.000	0.000
341	A	533	HOH	0	-0.033	-0.024	12.695	-0.019	-0.019	0.000	0.000	0.000	0.000
342	A	534	HOH	0	-0.018	-0.040	16.927	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	535	HOH	0	-0.066	-0.065	24.871	-0.005	-0.005	0.000	0.000	0.000	0.000
344	A	536	HOH	0	0.002	-0.007	16.062	0.006	0.006	0.000	0.000	0.000	0.000
346	A	538	HOH	0	-0.006	-0.008	14.866	0.061	0.061	0.000	0.000	0.000	0.000
347	A	539	HOH	0	-0.012	-0.014	9.298	0.002	0.002	0.000	0.000	0.000	0.000
348	A	540	HOH	0	-0.021	-0.014	25.385	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	541	HOH	0	-0.026	-0.037	26.929	0.004	0.004	0.000	0.000	0.000	0.000
350	A	542	HOH	0	-0.015	-0.006	19.438	0.037	0.037	0.000	0.000	0.000	0.000
351	A	543	HOH	0	-0.029	-0.026	20.468	-0.008	-0.008	0.000	0.000	0.000	0.000
352	A	544	HOH	0	-0.004	-0.010	5.844	0.265	0.265	0.000	0.000	0.000	0.000
353	A	545	HOH	0	-0.027	-0.030	25.768	-0.016	-0.016	0.000	0.000	0.000	0.000
354	A	546	HOH	0	-0.012	-0.011	25.016	0.017	0.017	0.000	0.000	0.000	0.000
355	A	547	HOH	0	-0.038	-0.036	16.725	-0.009	-0.009	0.000	0.000	0.000	0.000
356	A	548	HOH	0	-0.002	0.003	9.704	-0.015	-0.015	0.000	0.000	0.000	0.000
357	A	549	HOH	0	-0.017	-0.021	27.263	-0.014	-0.014	0.000	0.000	0.000	0.000
358	A	550	HOH	0	0.019	0.011	29.233	-0.013	-0.013	0.000	0.000	0.000	0.000
359	A	551	HOH	0	-0.043	-0.033	12.270	0.018	0.018	0.000	0.000	0.000	0.000
360	A	552	HOH	0	-0.029	-0.035	43.412	0.002	0.002	0.000	0.000	0.000	0.000
361	A	553	HOH	0	-0.012	-0.004	31.667	0.008	0.008	0.000	0.000	0.000	0.000
362	A	554	HOH	0	-0.008	-0.024	23.988	0.001	0.001	0.000	0.000	0.000	0.000
363	A	555	HOH	0	-0.006	-0.007	34.210	0.001	0.001	0.000	0.000	0.000	0.000
364	A	556	HOH	0	-0.037	-0.027	38.507	0.003	0.003	0.000	0.000	0.000	0.000
365	A	557	HOH	0	-0.029	-0.024	25.036	0.009	0.009	0.000	0.000	0.000	0.000
366	A	558	HOH	0	-0.009	-0.006	12.471	-0.010	-0.010	0.000	0.000	0.000	0.000
367	A	559	HOH	0	0.040	0.014	32.958	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	560	HOH	0	-0.010	-0.010	23.058	0.013	0.013	0.000	0.000	0.000	0.000
369	A	561	HOH	0	-0.047	-0.044	17.300	0.000	0.000	0.000	0.000	0.000	0.000
370	A	562	HOH	0	0.003	-0.009	43.051	0.002	0.002	0.000	0.000	0.000	0.000
371	A	563	HOH	0	-0.020	-0.025	26.680	0.003	0.003	0.000	0.000	0.000	0.000
372	A	564	HOH	0	-0.013	-0.017	39.923	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	565	HOH	0	-0.015	-0.027	20.467	-0.009	-0.009	0.000	0.000	0.000	0.000
374	A	566	HOH	0	-0.012	-0.011	13.144	-0.009	-0.009	0.000	0.000	0.000	0.000
375	A	567	HOH	0	-0.031	-0.031	15.639	0.009	0.009	0.000	0.000	0.000	0.000
376	A	568	HOH	0	0.001	-0.003	27.217	-0.009	-0.009	0.000	0.000	0.000	0.000
378	A	570	HOH	0	-0.032	-0.031	5.966	-0.129	-0.129	0.000	0.000	0.000	0.000
379	A	571	HOH	0	-0.005	-0.006	23.532	-0.010	-0.010	0.000	0.000	0.000	0.000
380	A	572	HOH	0	-0.007	-0.022	11.139	0.045	0.045	0.000	0.000	0.000	0.000
382	A	574	HOH	0	-0.025	-0.033	21.418	-0.008	-0.008	0.000	0.000	0.000	0.000
383	A	575	HOH	0	-0.060	-0.046	33.977	-0.006	-0.006	0.000	0.000	0.000	0.000
384	A	576	HOH	0	-0.033	-0.044	9.170	-0.028	-0.028	0.000	0.000	0.000	0.000
386	A	578	HOH	0	0.006	-0.025	17.600	0.013	0.013	0.000	0.000	0.000	0.000
387	A	579	HOH	0	0.007	0.003	21.166	0.008	0.008	0.000	0.000	0.000	0.000
388	A	580	HOH	0	-0.003	-0.007	36.674	-0.005	-0.005	0.000	0.000	0.000	0.000
389	A	581	HOH	0	-0.023	-0.033	10.447	0.223	0.223	0.000	0.000	0.000	0.000
390	A	582	HOH	0	0.008	-0.011	11.581	-0.004	-0.004	0.000	0.000	0.000	0.000
391	A	583	HOH	0	-0.046	-0.041	28.337	0.001	0.001	0.000	0.000	0.000	0.000
392	A	584	HOH	0	-0.008	-0.020	15.739	0.009	0.009	0.000	0.000	0.000	0.000
393	A	585	HOH	0	-0.021	-0.012	9.785	-0.026	-0.026	0.000	0.000	0.000	0.000
394	A	586	HOH	0	-0.013	-0.025	11.333	0.025	0.025	0.000	0.000	0.000	0.000
395	A	587	HOH	0	-0.015	-0.028	14.701	-0.036	-0.036	0.000	0.000	0.000	0.000
397	A	589	HOH	0	0.012	-0.012	8.657	-0.178	-0.178	0.000	0.000	0.000	0.000
398	A	590	HOH	0	-0.038	-0.023	11.981	0.003	0.003	0.000	0.000	0.000	0.000
399	A	591	HOH	0	-0.018	-0.015	18.567	0.004	0.004	0.000	0.000	0.000	0.000
400	A	592	HOH	0	0.004	0.006	20.788	-0.004	-0.004	0.000	0.000	0.000	0.000
401	A	593	HOH	0	0.024	0.024	11.960	-0.059	-0.059	0.000	0.000	0.000	0.000
402	A	594	HOH	0	-0.024	-0.015	35.643	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	595	HOH	0	-0.048	-0.040	8.712	-0.044	-0.044	0.000	0.000	0.000	0.000
404	A	596	HOH	0	-0.005	-0.012	9.676	-0.049	-0.049	0.000	0.000	0.000	0.000
405	A	597	HOH	0	-0.038	-0.022	25.715	0.004	0.004	0.000	0.000	0.000	0.000
406	A	598	HOH	0	0.001	-0.014	19.516	-0.015	-0.015	0.000	0.000	0.000	0.000
407	A	599	HOH	0	-0.013	-0.035	23.976	0.023	0.023	0.000	0.000	0.000	0.000
408	A	600	HOH	0	0.011	0.006	26.712	-0.010	-0.010	0.000	0.000	0.000	0.000
409	A	601	HOH	0	-0.017	-0.013	30.412	0.001	0.001	0.000	0.000	0.000	0.000
410	A	602	HOH	0	-0.008	-0.013	8.640	0.022	0.022	0.000	0.000	0.000	0.000
412	A	604	HOH	0	-0.044	-0.028	24.962	-0.018	-0.018	0.000	0.000	0.000	0.000
413	A	605	HOH	0	0.018	0.003	19.184	-0.004	-0.004	0.000	0.000	0.000	0.000
414	A	606	HOH	0	-0.016	-0.014	29.344	-0.006	-0.006	0.000	0.000	0.000	0.000
415	A	607	HOH	0	-0.010	-0.008	26.601	-0.005	-0.005	0.000	0.000	0.000	0.000
416	A	608	HOH	0	-0.053	-0.044	43.463	0.001	0.001	0.000	0.000	0.000	0.000
417	A	609	HOH	0	-0.019	-0.019	17.235	0.016	0.016	0.000	0.000	0.000	0.000
418	A	610	HOH	0	-0.024	-0.018	37.577	-0.003	-0.003	0.000	0.000	0.000	0.000
419	A	611	HOH	0	-0.010	-0.004	24.281	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	612	HOH	0	-0.038	-0.029	19.453	0.005	0.005	0.000	0.000	0.000	0.000
421	A	613	HOH	0	-0.031	-0.028	44.228	0.002	0.002	0.000	0.000	0.000	0.000
422	A	614	HOH	0	-0.001	-0.003	18.277	0.002	0.002	0.000	0.000	0.000	0.000
423	A	615	HOH	0	-0.020	-0.012	16.205	0.000	0.000	0.000	0.000	0.000	0.000
424	A	616	HOH	0	-0.010	-0.012	40.987	-0.004	-0.004	0.000	0.000	0.000	0.000
425	A	617	HOH	0	0.007	0.000	10.142	0.070	0.070	0.000	0.000	0.000	0.000
426	A	618	HOH	0	-0.008	-0.017	40.999	0.002	0.002	0.000	0.000	0.000	0.000
427	A	619	HOH	0	0.012	-0.009	12.966	-0.098	-0.098	0.000	0.000	0.000	0.000
428	A	620	HOH	0	-0.008	-0.009	13.135	-0.019	-0.019	0.000	0.000	0.000	0.000
429	A	621	HOH	0	0.010	-0.011	25.307	-0.016	-0.016	0.000	0.000	0.000	0.000
430	A	622	HOH	0	0.010	-0.003	24.687	0.006	0.006	0.000	0.000	0.000	0.000
431	A	623	HOH	0	-0.033	-0.030	25.420	-0.011	-0.011	0.000	0.000	0.000	0.000
432	A	624	HOH	0	0.000	-0.007	42.606	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	625	HOH	0	-0.002	-0.007	10.480	0.042	0.042	0.000	0.000	0.000	0.000
434	A	626	HOH	0	-0.006	-0.014	25.612	-0.003	-0.003	0.000	0.000	0.000	0.000
435	A	627	HOH	0	-0.007	-0.013	39.746	0.001	0.001	0.000	0.000	0.000	0.000
436	A	628	HOH	0	-0.031	-0.025	10.922	0.011	0.011	0.000	0.000	0.000	0.000
437	A	629	HOH	0	-0.041	-0.039	35.096	-0.005	-0.005	0.000	0.000	0.000	0.000
438	A	630	HOH	0	-0.006	0.000	10.718	0.095	0.095	0.000	0.000	0.000	0.000
439	A	631	HOH	0	0.000	-0.003	15.118	0.008	0.008	0.000	0.000	0.000	0.000
440	A	632	HOH	0	-0.024	-0.022	16.528	0.011	0.011	0.000	0.000	0.000	0.000
441	A	633	HOH	0	-0.003	-0.002	43.273	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	634	HOH	0	0.010	-0.033	6.849	0.042	0.042	0.000	0.000	0.000	0.000
443	A	635	HOH	0	-0.006	-0.011	27.836	0.003	0.003	0.000	0.000	0.000	0.000
444	A	636	HOH	0	0.003	-0.005	24.232	0.013	0.013	0.000	0.000	0.000	0.000
445	A	637	HOH	0	0.007	-0.009	39.814	0.000	0.000	0.000	0.000	0.000	0.000
446	A	638	HOH	0	0.003	-0.010	35.140	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	639	HOH	0	-0.009	-0.009	7.888	-0.086	-0.086	0.000	0.000	0.000	0.000
448	A	640	HOH	0	-0.012	-0.023	32.380	-0.008	-0.008	0.000	0.000	0.000	0.000
449	A	641	HOH	0	0.027	0.006	10.258	-0.016	-0.016	0.000	0.000	0.000	0.000
450	A	642	HOH	0	-0.014	-0.020	8.780	0.015	0.015	0.000	0.000	0.000	0.000
451	A	643	HOH	0	-0.025	-0.017	34.014	-0.008	-0.008	0.000	0.000	0.000	0.000
452	A	644	HOH	0	0.001	-0.007	41.078	-0.003	-0.003	0.000	0.000	0.000	0.000
453	A	645	HOH	0	0.001	-0.004	40.498	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	646	HOH	0	-0.019	-0.020	15.234	-0.021	-0.021	0.000	0.000	0.000	0.000
455	A	647	HOH	0	-0.011	-0.017	14.412	-0.003	-0.003	0.000	0.000	0.000	0.000
456	A	648	HOH	0	-0.002	-0.014	15.142	0.038	0.038	0.000	0.000	0.000	0.000
457	A	649	HOH	0	0.020	0.003	12.371	-0.025	-0.025	0.000	0.000	0.000	0.000
458	A	650	HOH	0	-0.009	-0.015	21.727	0.014	0.014	0.000	0.000	0.000	0.000
459	A	651	HOH	0	0.023	0.013	20.929	0.002	0.002	0.000	0.000	0.000	0.000
460	A	652	HOH	0	0.007	0.003	16.154	-0.016	-0.016	0.000	0.000	0.000	0.000
461	A	653	HOH	0	-0.008	-0.014	19.533	0.040	0.040	0.000	0.000	0.000	0.000
462	A	654	HOH	0	-0.013	-0.008	31.994	0.010	0.010	0.000	0.000	0.000	0.000
463	A	655	HOH	0	0.011	0.006	45.573	0.000	0.000	0.000	0.000	0.000	0.000
464	A	656	HOH	0	0.034	0.015	16.661	0.037	0.037	0.000	0.000	0.000	0.000
465	A	657	HOH	0	-0.034	-0.025	21.212	-0.003	-0.003	0.000	0.000	0.000	0.000
466	A	658	HOH	0	-0.025	-0.027	22.216	-0.018	-0.018	0.000	0.000	0.000	0.000
467	A	659	HOH	0	-0.033	-0.034	41.115	0.000	0.000	0.000	0.000	0.000	0.000
468	A	660	HOH	0	0.003	-0.007	25.563	0.004	0.004	0.000	0.000	0.000	0.000
470	A	662	HOH	0	-0.031	-0.027	27.842	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	663	HOH	0	-0.041	-0.026	19.554	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	664	HOH	0	-0.051	-0.041	7.441	-0.099	-0.099	0.000	0.000	0.000	0.000
473	A	665	HOH	0	-0.027	-0.021	26.119	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	666	HOH	0	-0.031	-0.038	7.783	0.009	0.009	0.000	0.000	0.000	0.000
475	A	667	HOH	0	0.003	-0.010	10.998	-0.028	-0.028	0.000	0.000	0.000	0.000
476	A	668	HOH	0	0.000	-0.014	41.969	0.000	0.000	0.000	0.000	0.000	0.000
477	A	669	HOH	0	-0.036	-0.025	7.416	-0.115	-0.115	0.000	0.000	0.000	0.000
478	A	670	HOH	0	-0.019	-0.024	38.800	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	671	HOH	0	0.000	-0.003	17.238	0.008	0.008	0.000	0.000	0.000	0.000
480	A	672	HOH	0	0.012	-0.003	19.688	0.004	0.004	0.000	0.000	0.000	0.000
482	A	674	HOH	0	0.007	0.001	21.976	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	675	HOH	0	0.022	0.008	23.165	-0.009	-0.009	0.000	0.000	0.000	0.000
484	A	676	HOH	0	-0.027	-0.010	21.234	0.011	0.011	0.000	0.000	0.000	0.000
485	A	677	HOH	0	-0.001	-0.006	27.529	0.013	0.013	0.000	0.000	0.000	0.000
486	A	678	HOH	0	0.023	0.007	36.298	-0.003	-0.003	0.000	0.000	0.000	0.000
487	A	679	HOH	0	0.022	0.005	26.106	0.000	0.000	0.000	0.000	0.000	0.000
488	A	680	HOH	0	-0.016	-0.026	41.187	0.003	0.003	0.000	0.000	0.000	0.000
490	A	682	HOH	0	-0.039	-0.040	30.935	0.001	0.001	0.000	0.000	0.000	0.000
491	A	683	HOH	0	-0.008	-0.010	18.059	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	684	HOH	0	-0.062	-0.054	14.354	-0.006	-0.006	0.000	0.000	0.000	0.000
493	A	685	HOH	0	-0.032	-0.028	29.305	0.010	0.010	0.000	0.000	0.000	0.000
494	A	686	HOH	0	-0.019	-0.022	39.774	0.001	0.001	0.000	0.000	0.000	0.000
496	A	688	HOH	0	-0.015	-0.007	41.241	0.001	0.001	0.000	0.000	0.000	0.000
497	A	689	HOH	0	-0.008	-0.001	38.747	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	690	HOH	0	-0.029	-0.031	26.791	-0.007	-0.007	0.000	0.000	0.000	0.000
499	A	691	HOH	0	-0.006	-0.014	21.318	0.001	0.001	0.000	0.000	0.000	0.000
500	A	692	HOH	0	-0.025	-0.028	29.618	0.008	0.008	0.000	0.000	0.000	0.000
501	A	693	HOH	0	-0.024	-0.019	18.117	0.023	0.023	0.000	0.000	0.000	0.000
502	A	694	HOH	0	-0.008	-0.008	15.730	0.006	0.006	0.000	0.000	0.000	0.000
503	A	695	HOH	0	-0.006	-0.009	24.819	0.002	0.002	0.000	0.000	0.000	0.000
504	A	696	HOH	0	-0.019	0.000	23.106	0.001	0.001	0.000	0.000	0.000	0.000
505	A	697	HOH	0	-0.019	-0.022	12.986	0.026	0.026	0.000	0.000	0.000	0.000
507	A	699	HOH	0	-0.008	-0.006	21.055	-0.016	-0.016	0.000	0.000	0.000	0.000
508	A	700	HOH	0	-0.030	-0.020	35.907	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	701	HOH	0	-0.012	-0.017	26.738	0.005	0.005	0.000	0.000	0.000	0.000
510	A	702	HOH	0	-0.039	-0.036	23.929	-0.003	-0.003	0.000	0.000	0.000	0.000
511	A	703	HOH	0	-0.012	-0.014	39.512	-0.003	-0.003	0.000	0.000	0.000	0.000
513	A	705	HOH	0	0.010	-0.009	39.036	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	706	HOH	0	0.017	0.006	33.692	-0.004	-0.004	0.000	0.000	0.000	0.000
515	A	707	HOH	0	-0.035	-0.033	16.253	0.001	0.001	0.000	0.000	0.000	0.000
516	A	708	HOH	0	-0.040	-0.035	43.447	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	709	HOH	0	-0.005	-0.004	37.410	-0.004	-0.004	0.000	0.000	0.000	0.000
518	A	710	HOH	0	-0.003	0.004	21.168	0.016	0.016	0.000	0.000	0.000	0.000
519	A	711	HOH	0	0.012	0.000	14.671	-0.003	-0.003	0.000	0.000	0.000	0.000
520	A	712	HOH	0	-0.013	-0.007	9.707	-0.040	-0.040	0.000	0.000	0.000	0.000
521	A	713	HOH	0	-0.047	-0.038	22.049	-0.016	-0.016	0.000	0.000	0.000	0.000
522	A	714	HOH	0	-0.021	-0.018	38.116	-0.004	-0.004	0.000	0.000	0.000	0.000
523	A	715	HOH	0	0.040	0.028	25.786	-0.006	-0.006	0.000	0.000	0.000	0.000
524	A	716	HOH	0	-0.024	-0.030	26.607	-0.012	-0.012	0.000	0.000	0.000	0.000
525	A	717	HOH	0	-0.003	-0.006	12.655	0.006	0.006	0.000	0.000	0.000	0.000
526	A	718	HOH	0	-0.017	-0.018	21.254	0.001	0.001	0.000	0.000	0.000	0.000
527	A	719	HOH	0	-0.010	-0.009	10.388	0.021	0.021	0.000	0.000	0.000	0.000
528	A	720	HOH	0	0.018	0.016	23.467	-0.001	-0.001	0.000	0.000	0.000	0.000
529	A	721	HOH	0	-0.063	-0.048	23.349	-0.001	-0.001	0.000	0.000	0.000	0.000
531	A	723	HOH	0	0.018	0.014	43.505	-0.003	-0.003	0.000	0.000	0.000	0.000
532	A	724	HOH	0	0.000	0.001	6.695	-0.026	-0.026	0.000	0.000	0.000	0.000
533	A	725	HOH	0	-0.007	-0.010	17.650	0.008	0.008	0.000	0.000	0.000	0.000
534	A	726	HOH	0	0.003	-0.003	19.888	0.002	0.002	0.000	0.000	0.000	0.000
535	A	727	HOH	0	0.000	-0.008	39.807	-0.001	-0.001	0.000	0.000	0.000	0.000
536	A	728	HOH	0	0.022	0.018	21.997	-0.006	-0.006	0.000	0.000	0.000	0.000
537	A	729	HOH	0	-0.025	-0.011	28.234	-0.003	-0.003	0.000	0.000	0.000	0.000
538	A	730	HOH	0	-0.014	-0.008	35.316	0.000	0.000	0.000	0.000	0.000	0.000
539	A	731	HOH	0	-0.024	-0.017	31.545	-0.008	-0.008	0.000	0.000	0.000	0.000
540	A	732	HOH	0	-0.027	-0.023	17.253	0.016	0.016	0.000	0.000	0.000	0.000
541	A	733	HOH	0	-0.001	0.000	18.042	0.028	0.028	0.000	0.000	0.000	0.000
542	A	734	HOH	0	-0.021	-0.019	24.637	0.006	0.006	0.000	0.000	0.000	0.000
543	A	735	HOH	0	0.006	0.001	18.725	0.011	0.011	0.000	0.000	0.000	0.000
544	A	736	HOH	0	0.010	-0.002	27.139	0.000	0.000	0.000	0.000	0.000	0.000
545	A	737	HOH	0	-0.031	-0.034	30.276	0.008	0.008	0.000	0.000	0.000	0.000
546	A	738	HOH	0	-0.006	-0.006	17.036	0.006	0.006	0.000	0.000	0.000	0.000
547	A	739	HOH	0	0.000	-0.002	13.482	0.008	0.008	0.000	0.000	0.000	0.000
548	A	740	HOH	0	0.002	-0.001	42.878	-0.002	-0.002	0.000	0.000	0.000	0.000
549	A	741	HOH	0	-0.025	-0.022	25.936	0.008	0.008	0.000	0.000	0.000	0.000
550	A	742	HOH	0	0.002	-0.003	30.504	-0.001	-0.001	0.000	0.000	0.000	0.000
551	A	743	HOH	0	-0.007	-0.002	26.351	-0.003	-0.003	0.000	0.000	0.000	0.000
552	A	744	HOH	0	-0.024	-0.023	27.948	-0.003	-0.003	0.000	0.000	0.000	0.000
553	A	745	HOH	0	0.017	0.012	32.789	-0.004	-0.004	0.000	0.000	0.000	0.000
554	A	746	HOH	0	0.018	0.001	38.731	-0.002	-0.002	0.000	0.000	0.000	0.000
555	A	747	HOH	0	-0.004	-0.005	39.483	-0.004	-0.004	0.000	0.000	0.000	0.000
556	A	748	HOH	0	0.004	-0.002	9.998	-0.034	-0.034	0.000	0.000	0.000	0.000
557	A	749	HOH	0	-0.014	-0.016	26.037	0.007	0.007	0.000	0.000	0.000	0.000
558	A	750	HOH	0	0.018	0.004	22.872	-0.008	-0.008	0.000	0.000	0.000	0.000
559	A	751	HOH	0	0.003	-0.008	22.148	0.026	0.026	0.000	0.000	0.000	0.000
560	A	752	HOH	0	0.036	0.024	15.080	0.043	0.043	0.000	0.000	0.000	0.000
561	A	753	HOH	0	0.029	0.016	8.841	0.125	0.125	0.000	0.000	0.000	0.000
562	A	754	HOH	0	0.034	0.019	41.283	0.001	0.001	0.000	0.000	0.000	0.000
563	A	755	HOH	0	-0.003	0.000	39.577	-0.003	-0.003	0.000	0.000	0.000	0.000
564	A	756	HOH	0	-0.020	-0.018	18.440	0.023	0.023	0.000	0.000	0.000	0.000
565	A	757	HOH	0	-0.019	-0.021	34.283	0.001	0.001	0.000	0.000	0.000	0.000
566	A	758	HOH	0	-0.008	-0.012	9.996	-0.076	-0.076	0.000	0.000	0.000	0.000
567	A	759	HOH	0	-0.014	-0.010	17.518	0.029	0.029	0.000	0.000	0.000	0.000
568	A	760	HOH	0	-0.001	-0.004	35.216	-0.004	-0.004	0.000	0.000	0.000	0.000
569	A	761	HOH	0	-0.002	-0.005	9.828	0.016	0.016	0.000	0.000	0.000	0.000
570	A	762	HOH	0	0.000	-0.006	36.566	-0.002	-0.002	0.000	0.000	0.000	0.000
571	A	763	HOH	0	-0.016	-0.011	45.503	-0.002	-0.002	0.000	0.000	0.000	0.000
572	A	764	HOH	0	0.008	0.005	43.986	0.002	0.002	0.000	0.000	0.000	0.000
573	A	765	HOH	0	0.037	0.022	43.680	0.003	0.003	0.000	0.000	0.000	0.000
574	A	766	HOH	0	0.029	0.027	12.882	0.004	0.004	0.000	0.000	0.000	0.000
575	A	767	HOH	0	-0.005	0.001	11.466	-0.003	-0.003	0.000	0.000	0.000	0.000
576	A	768	HOH	0	-0.028	-0.023	13.441	-0.003	-0.003	0.000	0.000	0.000	0.000
577	A	769	HOH	0	0.013	0.002	29.576	0.012	0.012	0.000	0.000	0.000	0.000
578	A	770	HOH	0	0.006	-0.003	29.448	-0.013	-0.013	0.000	0.000	0.000	0.000
579	A	771	HOH	0	0.014	0.005	47.137	-0.003	-0.003	0.000	0.000	0.000	0.000
580	A	772	HOH	0	-0.044	-0.036	27.739	-0.007	-0.007	0.000	0.000	0.000	0.000
581	A	773	HOH	0	-0.011	-0.006	40.382	-0.003	-0.003	0.000	0.000	0.000	0.000
582	A	774	HOH	0	0.001	-0.006	24.840	-0.022	-0.022	0.000	0.000	0.000	0.000
583	A	775	HOH	0	-0.006	0.000	48.728	0.002	0.002	0.000	0.000	0.000	0.000
584	A	776	HOH	0	-0.006	-0.006	28.109	0.009	0.009	0.000	0.000	0.000	0.000
585	A	777	HOH	0	-0.021	-0.024	5.881	-0.085	-0.085	0.000	0.000	0.000	0.000
586	A	778	HOH	0	-0.059	-0.039	45.141	-0.003	-0.003	0.000	0.000	0.000	0.000
587	A	779	HOH	0	-0.017	-0.013	25.548	-0.008	-0.008	0.000	0.000	0.000	0.000
588	A	780	HOH	0	0.005	-0.005	31.724	-0.004	-0.004	0.000	0.000	0.000	0.000
589	A	781	HOH	0	-0.024	-0.023	8.982	-0.136	-0.136	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #308(A:403:B1S)