FMO DATABASE

FMODB ID: YYV72

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	OptHLSideSolv
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	-5654129.725752
FMO2-HF: Nuclear repulsion	5509812.038962
FMO2-HF: Total energy	-144317.68679
FMO2-MP2: Total energy	-144719.463004

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.
-126.370968	-97.915855	69.734184	-31.607054	-66.582243	0.046865

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.
-177.572	-148.284	104.729	-50.278	-83.733	-0.102

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 : -0.147 / q_NPA : -0.129

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	-0.060	-0.014	3.248	-2.290	-1.285	0.039	-0.383	-0.661	0.002
33	A	28	ASN	0	-0.027	-0.018	5.241	0.007	0.081	-0.001	-0.002	-0.071	0.000
46	A	41	HIS	0	0.017	-0.027	1.871	-17.208	-16.644	10.032	-3.800	-6.796	0.027
47	A	42	VAL	0	0.031	0.013	4.601	0.593	0.759	-0.001	-0.010	-0.155	0.000
49	A	44	CYS	0	-0.075	-0.012	4.112	-0.505	-0.382	0.000	-0.012	-0.111	0.000
54	A	49	MET	0	-0.033	-0.006	2.400	-1.801	-0.419	2.284	-0.539	-3.126	0.001
55	A	50	LEU	0	0.017	0.024	3.663	-1.422	-0.985	0.012	-0.110	-0.339	-0.001
57	A	52	PRO	0	-0.005	0.032	3.716	0.022	0.196	0.001	-0.025	-0.151	0.000
59	A	54	TYR	0	0.036	-0.035	3.140	-0.281	0.312	0.049	-0.173	-0.468	0.000
145	A	140	PHE	0	-0.018	0.010	2.728	-3.381	-1.904	1.174	-0.899	-1.751	0.010
146	A	141	LEU	0	0.087	0.070	2.992	-5.784	-3.522	0.304	-0.987	-1.579	-0.003
147	A	142	ASN	0	0.099	0.059	2.289	-4.081	2.012	2.383	-2.832	-5.645	-0.018
148	A	143	GLY	0	0.051	0.046	2.965	0.651	1.110	0.100	0.322	-0.881	-0.002
149	A	144	SER	0	0.007	0.001	2.641	0.117	2.437	0.361	-1.019	-1.662	-0.005
151	A	146	GLY	0	0.029	-0.002	3.403	-0.069	0.305	0.024	0.403	-0.801	0.001
168	A	163	HIS	0	-0.016	-0.010	1.787	-18.465	-21.572	10.875	-3.845	-3.923	0.044
169	A	164	HIS	0	0.014	0.001	3.474	-2.395	-1.226	0.009	-0.402	-0.776	-0.001
170	A	165	MET	0	0.000	-0.001	2.039	-21.296	-17.228	13.130	-6.467	-10.731	-0.033
171	A	166	GLU	-1	-0.684	-0.760	1.928	-23.912	-23.599	14.484	-4.500	-10.297	-0.012
172	A	167	LEU	0	0.008	0.023	2.457	-8.633	-6.417	1.265	-1.178	-2.303	-0.018
177	A	172	HIS	0	-0.056	-0.033	3.010	-1.137	0.796	0.190	-0.778	-1.345	0.006
186	A	181	PHE	0	0.057	0.013	4.282	-0.016	0.103	-0.001	-0.006	-0.112	0.000
192	A	187	ASP	-1	-0.690	-0.777	2.473	-1.816	-0.962	1.044	-0.485	-1.413	0.002
193	A	188	ARG	1	0.804	0.881	2.610	-0.518	0.226	2.493	-0.371	-2.867	-0.012
194	A	189	GLN	0	0.062	0.056	1.914	-11.370	-9.151	9.430	-3.689	-7.960	-0.037
195	A	190	THR	0	-0.004	-0.014	3.312	0.469	0.773	0.057	0.180	-0.540	0.000
197	A	192	GLN	0	0.054	0.040	4.530	0.676	0.801	-0.001	-0.002	-0.121	0.000
325	A	517	HOH	0	-0.006	-0.015	1.747	-10.458	-14.870	11.213	-4.418	-2.383	-0.039
337	A	529	HOH	0	-0.045	-0.056	1.922	-0.560	0.386	2.548	-1.813	-1.680	-0.015
345	A	537	HOH	0	-0.033	-0.028	3.775	-0.789	-0.428	0.005	-0.174	-0.191	-0.001
377	A	569	HOH	0	-0.008	-0.017	2.575	-0.872	0.715	0.952	-1.112	-1.426	-0.011
381	A	573	HOH	0	-0.005	-0.008	4.531	-0.669	-0.561	0.000	-0.011	-0.097	0.000
385	A	577	HOH	0	-0.024	-0.015	4.460	0.512	0.552	-0.001	-0.004	-0.035	0.000
396	A	588	HOH	0	-0.035	-0.044	1.767	-11.025	-14.588	11.765	-4.483	-3.719	0.025
411	A	603	HOH	0	-0.030	-0.029	4.715	0.205	0.242	-0.001	-0.002	-0.035	0.000
469	A	661	HOH	0	-0.056	-0.044	4.500	0.195	0.227	-0.001	-0.001	-0.029	0.000
481	A	673	HOH	0	-0.015	-0.016	3.526	-2.743	-2.266	0.004	-0.271	-0.209	-0.001
489	A	681	HOH	0	-0.024	-0.027	2.445	-7.139	-4.708	1.607	-1.715	-2.324	-0.016
495	A	687	HOH	0	-0.045	-0.042	2.694	-2.871	-1.281	0.656	-1.023	-1.223	-0.011
506	A	698	HOH	0	0.001	-0.006	3.546	1.082	1.199	0.000	-0.032	-0.085	0.000
512	A	704	HOH	0	0.025	0.019	1.966	-13.340	-13.443	5.130	-2.550	-2.477	0.026
530	A	722	HOH	0	-0.048	-0.051	2.417	-2.632	-1.452	1.116	-1.060	-1.235	-0.010
1	A	-4	GLY	0	-0.010	-0.005	33.957	-0.006	-0.006	0.000	0.000	0.000	0.000
2	A	-3	SER	0	-0.030	-0.028	28.863	0.004	0.004	0.000	0.000	0.000	0.000
3	A	-2	GLY	0	0.039	0.040	29.312	0.014	0.014	0.000	0.000	0.000	0.000
4	A	-1	GLY	0	0.033	0.037	31.595	-0.014	-0.014	0.000	0.000	0.000	0.000
5	A	0	GLY	0	0.063	0.027	32.078	0.013	0.013	0.000	0.000	0.000	0.000
6	A	1	SER	0	-0.062	-0.033	31.189	0.000	0.000	0.000	0.000	0.000	0.000
7	A	2	GLY	0	0.098	0.043	27.517	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	3	PHE	0	-0.023	0.015	24.546	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	4	ARG	1	0.959	0.988	22.787	-0.233	-0.233	0.000	0.000	0.000	0.000
10	A	5	LYS	1	0.823	0.912	15.569	-0.871	-0.871	0.000	0.000	0.000	0.000
11	A	6	MET	0	-0.035	-0.003	20.594	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	7	ALA	0	0.038	0.022	17.599	0.022	0.022	0.000	0.000	0.000	0.000
13	A	8	PHE	0	-0.022	-0.020	19.529	-0.083	-0.083	0.000	0.000	0.000	0.000
14	A	9	PRO	0	-0.004	-0.014	19.987	0.046	0.046	0.000	0.000	0.000	0.000
15	A	10	SER	0	0.036	-0.011	17.742	0.008	0.008	0.000	0.000	0.000	0.000
16	A	11	GLY	0	0.035	0.033	19.038	0.011	0.011	0.000	0.000	0.000	0.000
17	A	12	LYS	1	0.842	0.905	20.942	-0.385	-0.385	0.000	0.000	0.000	0.000
18	A	13	VAL	0	0.049	0.037	15.121	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	14	GLU	-1	-0.823	-0.897	16.370	0.559	0.559	0.000	0.000	0.000	0.000
20	A	15	GLY	0	-0.107	-0.042	17.267	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	16	CYS	0	-0.040	-0.016	17.028	-0.046	-0.046	0.000	0.000	0.000	0.000
22	A	17	MET	0	-0.007	0.038	10.721	0.034	0.034	0.000	0.000	0.000	0.000
23	A	18	VAL	0	-0.013	0.004	12.932	-0.072	-0.072	0.000	0.000	0.000	0.000
24	A	19	GLN	0	0.027	0.020	9.605	0.008	0.008	0.000	0.000	0.000	0.000
25	A	20	VAL	0	-0.007	-0.011	9.089	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	21	THR	0	0.004	-0.007	8.401	0.045	0.045	0.000	0.000	0.000	0.000
27	A	22	CYS	0	-0.084	-0.037	9.403	-0.115	-0.115	0.000	0.000	0.000	0.000
28	A	23	GLY	0	0.038	0.042	10.214	0.168	0.168	0.000	0.000	0.000	0.000
29	A	24	THR	0	0.002	-0.003	10.075	-0.124	-0.124	0.000	0.000	0.000	0.000
30	A	25	THR	0	-0.037	0.006	5.046	0.097	0.097	0.000	0.000	0.000	0.000
31	A	26	THR	0	0.012	0.009	5.702	-0.092	-0.092	0.000	0.000	0.000	0.000
34	A	29	GLY	0	0.028	0.007	8.112	0.132	0.132	0.000	0.000	0.000	0.000
35	A	30	LEU	0	-0.004	-0.001	11.004	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	31	TRP	0	-0.018	-0.014	13.914	-0.038	-0.038	0.000	0.000	0.000	0.000
37	A	32	LEU	0	0.013	0.007	17.268	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	33	ASP	-1	-0.747	-0.863	20.254	0.304	0.304	0.000	0.000	0.000	0.000
39	A	34	ASP	-1	-0.784	-0.864	22.409	0.269	0.269	0.000	0.000	0.000	0.000
40	A	35	VAL	0	-0.012	-0.010	17.885	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	36	VAL	0	-0.009	-0.003	13.268	0.024	0.024	0.000	0.000	0.000	0.000
42	A	37	TYR	0	-0.016	-0.010	13.803	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	38	CYS	0	0.020	0.004	8.751	0.034	0.034	0.000	0.000	0.000	0.000
44	A	39	PRO	0	0.043	0.023	5.563	-0.142	-0.142	0.000	0.000	0.000	0.000
45	A	40	ARG	1	0.846	0.911	6.115	0.501	0.501	0.000	0.000	0.000	0.000
48	A	43	ILE	0	-0.018	-0.003	7.168	-0.179	-0.179	0.000	0.000	0.000	0.000
50	A	45	THR	0	0.068	0.041	6.694	0.419	0.419	0.000	0.000	0.000	0.000
51	A	46	SER	0	0.006	-0.018	6.358	-0.059	-0.059	0.000	0.000	0.000	0.000
52	A	47	GLU	-1	-0.699	-0.785	6.561	0.232	0.232	0.000	0.000	0.000	0.000
53	A	48	ASP	-1	-0.743	-0.817	6.905	0.063	0.063	0.000	0.000	0.000	0.000
56	A	51	ASN	0	-0.012	0.010	6.391	-0.240	-0.240	0.000	0.000	0.000	0.000
58	A	53	ASN	0	0.003	-0.002	6.920	-0.053	-0.053	0.000	0.000	0.000	0.000
60	A	55	GLU	-1	-0.734	-0.821	9.695	0.164	0.164	0.000	0.000	0.000	0.000
61	A	56	ASP	-1	-0.725	-0.803	13.063	0.032	0.032	0.000	0.000	0.000	0.000
62	A	57	LEU	0	-0.080	-0.033	8.190	0.031	0.031	0.000	0.000	0.000	0.000
63	A	58	LEU	0	0.037	0.017	12.096	0.059	0.059	0.000	0.000	0.000	0.000
64	A	59	ILE	0	-0.015	0.015	13.474	0.016	0.016	0.000	0.000	0.000	0.000
65	A	60	ARG	1	0.772	0.891	15.033	-0.070	-0.070	0.000	0.000	0.000	0.000
66	A	61	LYS	1	0.816	0.947	11.653	-0.424	-0.424	0.000	0.000	0.000	0.000
67	A	62	SER	0	0.033	0.003	16.387	-0.035	-0.035	0.000	0.000	0.000	0.000
68	A	63	ASN	0	0.016	0.000	18.233	0.048	0.048	0.000	0.000	0.000	0.000
69	A	64	HIS	0	0.007	0.002	18.468	0.026	0.026	0.000	0.000	0.000	0.000
70	A	65	ASN	0	-0.013	-0.008	15.789	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	66	PHE	0	0.039	0.041	12.205	0.071	0.071	0.000	0.000	0.000	0.000
72	A	67	LEU	0	-0.003	0.017	13.634	-0.048	-0.048	0.000	0.000	0.000	0.000
73	A	68	VAL	0	0.022	0.004	13.146	0.046	0.046	0.000	0.000	0.000	0.000
74	A	69	GLN	0	0.010	0.005	14.205	-0.023	-0.023	0.000	0.000	0.000	0.000
75	A	70	ALA	0	0.060	0.035	15.063	0.033	0.033	0.000	0.000	0.000	0.000
76	A	71	GLY	0	0.025	0.014	16.950	-0.028	-0.028	0.000	0.000	0.000	0.000
77	A	72	ASN	0	-0.034	-0.028	17.921	0.006	0.006	0.000	0.000	0.000	0.000
78	A	73	VAL	0	-0.018	0.001	20.441	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	74	GLN	0	0.008	0.003	18.721	0.019	0.019	0.000	0.000	0.000	0.000
80	A	75	LEU	0	0.006	0.015	17.799	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	76	ARG	1	0.887	0.932	19.078	-0.184	-0.184	0.000	0.000	0.000	0.000
82	A	77	VAL	0	0.013	0.015	16.666	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	78	ILE	0	-0.049	-0.023	20.088	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	79	GLY	0	0.011	0.013	21.188	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	80	HIS	0	0.010	0.019	16.153	0.021	0.021	0.000	0.000	0.000	0.000
86	A	81	SER	0	-0.003	0.017	16.746	-0.033	-0.033	0.000	0.000	0.000	0.000
87	A	82	MET	0	0.005	0.026	10.970	0.039	0.039	0.000	0.000	0.000	0.000
88	A	83	GLN	0	0.013	0.019	13.473	0.001	0.001	0.000	0.000	0.000	0.000
89	A	84	ASN	0	-0.025	-0.004	12.420	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	85	CYS	0	-0.053	-0.013	7.209	-0.075	-0.075	0.000	0.000	0.000	0.000
91	A	86	VAL	0	-0.001	0.004	8.173	0.019	0.019	0.000	0.000	0.000	0.000
92	A	87	LEU	0	-0.031	-0.016	10.583	-0.064	-0.064	0.000	0.000	0.000	0.000
93	A	88	LYS	1	0.872	0.931	12.259	-0.279	-0.279	0.000	0.000	0.000	0.000
94	A	89	LEU	0	-0.005	-0.011	13.072	-0.039	-0.039	0.000	0.000	0.000	0.000
95	A	90	LYS	1	0.845	0.928	17.093	-0.253	-0.253	0.000	0.000	0.000	0.000
96	A	91	VAL	0	0.027	0.010	18.490	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	92	ASP	-1	-0.784	-0.828	21.378	0.215	0.215	0.000	0.000	0.000	0.000
98	A	93	THR	0	-0.012	-0.004	23.103	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	94	ALA	0	0.002	0.004	23.196	0.019	0.019	0.000	0.000	0.000	0.000
100	A	95	ASN	0	0.011	-0.003	19.775	-0.036	-0.036	0.000	0.000	0.000	0.000
101	A	96	PRO	0	-0.011	0.001	23.252	0.001	0.001	0.000	0.000	0.000	0.000
102	A	97	LYS	1	0.865	0.934	22.065	-0.363	-0.363	0.000	0.000	0.000	0.000
103	A	98	THR	0	0.005	0.014	22.331	0.041	0.041	0.000	0.000	0.000	0.000
104	A	99	PRO	0	-0.012	0.008	21.508	-0.025	-0.025	0.000	0.000	0.000	0.000
105	A	100	LYS	1	0.913	0.959	24.495	-0.291	-0.291	0.000	0.000	0.000	0.000
106	A	101	TYR	0	-0.072	-0.035	21.640	0.036	0.036	0.000	0.000	0.000	0.000
107	A	102	LYS	1	0.882	0.929	22.685	-0.389	-0.389	0.000	0.000	0.000	0.000
108	A	103	PHE	0	-0.001	0.011	18.290	0.062	0.062	0.000	0.000	0.000	0.000
109	A	104	VAL	0	0.000	0.007	19.629	-0.061	-0.061	0.000	0.000	0.000	0.000
110	A	105	ARG	1	0.825	0.895	13.921	-0.391	-0.391	0.000	0.000	0.000	0.000
111	A	106	ILE	0	-0.037	-0.008	15.699	-0.059	-0.059	0.000	0.000	0.000	0.000
112	A	107	GLN	0	0.057	0.028	19.240	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	108	PRO	0	0.003	0.000	18.827	0.060	0.060	0.000	0.000	0.000	0.000
114	A	109	GLY	0	-0.009	-0.005	19.119	-0.073	-0.073	0.000	0.000	0.000	0.000
115	A	110	GLN	0	-0.008	-0.002	20.046	0.002	0.002	0.000	0.000	0.000	0.000
116	A	111	THR	0	-0.004	-0.016	17.689	0.091	0.091	0.000	0.000	0.000	0.000
117	A	112	PHE	0	-0.022	-0.002	11.798	-0.082	-0.082	0.000	0.000	0.000	0.000
118	A	113	SER	0	0.004	0.007	15.657	0.045	0.045	0.000	0.000	0.000	0.000
119	A	114	VAL	0	0.029	0.019	9.095	-0.023	-0.023	0.000	0.000	0.000	0.000
120	A	115	LEU	0	-0.020	0.004	12.493	-0.151	-0.151	0.000	0.000	0.000	0.000
121	A	116	ALA	0	0.053	0.041	8.694	0.129	0.129	0.000	0.000	0.000	0.000
122	A	117	CYS	0	-0.044	-0.018	8.474	-0.486	-0.486	0.000	0.000	0.000	0.000
123	A	118	TYR	0	0.027	0.005	5.309	0.542	0.542	0.000	0.000	0.000	0.000
124	A	119	ASN	0	0.012	0.004	7.941	-0.035	-0.035	0.000	0.000	0.000	0.000
125	A	120	GLY	0	0.018	0.014	9.466	0.014	0.014	0.000	0.000	0.000	0.000
126	A	121	SER	0	-0.065	-0.023	11.442	0.002	0.002	0.000	0.000	0.000	0.000
127	A	122	PRO	0	0.005	-0.020	11.889	0.085	0.085	0.000	0.000	0.000	0.000
128	A	123	SER	0	-0.016	0.010	11.213	-0.090	-0.090	0.000	0.000	0.000	0.000
129	A	124	GLY	0	0.032	0.014	12.894	-0.137	-0.137	0.000	0.000	0.000	0.000
130	A	125	VAL	0	-0.031	-0.015	13.036	0.201	0.201	0.000	0.000	0.000	0.000
131	A	126	TYR	0	-0.014	-0.013	7.634	-0.164	-0.164	0.000	0.000	0.000	0.000
132	A	127	GLN	0	0.001	0.020	14.193	0.077	0.077	0.000	0.000	0.000	0.000
133	A	128	CYS	0	-0.024	0.013	11.462	0.154	0.154	0.000	0.000	0.000	0.000
134	A	129	ALA	0	0.021	0.010	14.105	-0.145	-0.145	0.000	0.000	0.000	0.000
135	A	130	MET	0	0.015	0.035	13.104	0.182	0.182	0.000	0.000	0.000	0.000
136	A	131	ARG	1	0.740	0.842	13.917	-0.712	-0.712	0.000	0.000	0.000	0.000
137	A	132	PRO	0	0.029	0.018	16.414	0.018	0.018	0.000	0.000	0.000	0.000
138	A	133	ASN	0	-0.029	0.018	14.461	0.124	0.124	0.000	0.000	0.000	0.000
139	A	134	PHE	0	-0.020	-0.010	14.014	-0.035	-0.035	0.000	0.000	0.000	0.000
140	A	135	THR	0	0.018	0.022	10.684	0.122	0.122	0.000	0.000	0.000	0.000
141	A	136	ILE	0	-0.005	-0.009	8.232	-0.269	-0.269	0.000	0.000	0.000	0.000
142	A	137	LYS	1	0.868	0.925	9.042	-0.060	-0.060	0.000	0.000	0.000	0.000
143	A	138	GLY	0	0.044	0.019	7.484	-0.358	-0.358	0.000	0.000	0.000	0.000
144	A	139	SER	0	-0.011	-0.002	6.808	-0.835	-0.835	0.000	0.000	0.000	0.000
152	A	147	SER	0	-0.069	-0.027	6.362	-0.161	-0.161	0.000	0.000	0.000	0.000
153	A	148	VAL	0	0.011	-0.008	8.399	0.220	0.220	0.000	0.000	0.000	0.000
154	A	149	GLY	0	-0.040	-0.032	11.356	0.122	0.122	0.000	0.000	0.000	0.000
155	A	150	PHE	0	-0.028	-0.034	13.480	-0.196	-0.196	0.000	0.000	0.000	0.000
156	A	151	ASN	0	0.030	0.002	17.199	0.016	0.016	0.000	0.000	0.000	0.000
157	A	152	ILE	0	-0.016	0.001	20.592	-0.018	-0.018	0.000	0.000	0.000	0.000
158	A	153	ASP	-1	-0.769	-0.802	23.705	0.417	0.417	0.000	0.000	0.000	0.000
159	A	154	TYR	0	-0.014	-0.001	27.254	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	155	ASP	-1	-0.782	-0.854	28.138	0.307	0.307	0.000	0.000	0.000	0.000
161	A	156	CYS	0	-0.001	0.014	25.378	0.003	0.003	0.000	0.000	0.000	0.000
162	A	157	VAL	0	0.003	0.017	19.602	0.012	0.012	0.000	0.000	0.000	0.000
163	A	158	SER	0	0.008	0.002	21.377	-0.034	-0.034	0.000	0.000	0.000	0.000
164	A	159	PHE	0	0.037	0.009	16.093	0.062	0.062	0.000	0.000	0.000	0.000
165	A	160	CYS	0	0.006	0.003	16.159	-0.026	-0.026	0.000	0.000	0.000	0.000
166	A	161	TYR	0	-0.004	0.017	6.719	-0.576	-0.576	0.000	0.000	0.000	0.000
167	A	162	MET	0	0.013	0.032	8.573	-0.037	-0.037	0.000	0.000	0.000	0.000
173	A	168	PRO	0	0.031	0.019	4.909	-1.069	-1.069	0.000	0.000	0.000	0.000
174	A	169	THR	0	-0.053	-0.029	5.849	-0.027	-0.027	0.000	0.000	0.000	0.000
175	A	170	GLY	0	-0.001	0.020	6.011	0.182	0.182	0.000	0.000	0.000	0.000
176	A	171	VAL	0	-0.031	0.005	6.498	0.939	0.939	0.000	0.000	0.000	0.000
178	A	173	ALA	0	0.035	0.009	6.153	-1.676	-1.676	0.000	0.000	0.000	0.000
179	A	174	GLY	0	0.022	-0.005	6.538	0.686	0.686	0.000	0.000	0.000	0.000
180	A	175	THR	0	-0.014	0.002	7.846	-0.315	-0.315	0.000	0.000	0.000	0.000
181	A	176	ASP	-1	-0.703	-0.809	10.361	0.675	0.675	0.000	0.000	0.000	0.000
182	A	177	LEU	0	-0.011	-0.008	12.788	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	178	GLU	-1	-0.789	-0.799	15.085	0.277	0.277	0.000	0.000	0.000	0.000
184	A	179	GLY	0	0.027	0.014	11.163	-0.064	-0.064	0.000	0.000	0.000	0.000
185	A	180	ASN	0	0.004	-0.002	10.865	-0.155	-0.155	0.000	0.000	0.000	0.000
187	A	182	TYR	0	-0.059	-0.007	10.393	-0.146	-0.146	0.000	0.000	0.000	0.000
188	A	183	GLY	0	0.048	0.019	11.271	0.112	0.112	0.000	0.000	0.000	0.000
189	A	184	PRO	0	-0.038	0.000	11.897	-0.021	-0.021	0.000	0.000	0.000	0.000
190	A	185	PHE	0	-0.019	-0.003	7.081	-0.090	-0.090	0.000	0.000	0.000	0.000
191	A	186	VAL	0	0.035	0.020	5.624	0.041	0.041	0.000	0.000	0.000	0.000
196	A	191	ALA	0	0.030	0.025	5.821	-0.135	-0.135	0.000	0.000	0.000	0.000
198	A	193	ALA	0	0.027	0.023	8.399	-0.054	-0.054	0.000	0.000	0.000	0.000
199	A	194	ALA	0	0.021	0.025	11.188	0.114	0.114	0.000	0.000	0.000	0.000
200	A	195	GLY	0	0.030	0.025	12.984	-0.115	-0.115	0.000	0.000	0.000	0.000
201	A	196	THR	0	-0.014	-0.016	16.328	0.023	0.023	0.000	0.000	0.000	0.000
202	A	197	ASP	-1	-0.723	-0.811	16.839	0.457	0.457	0.000	0.000	0.000	0.000
203	A	198	THR	0	0.006	-0.012	18.754	-0.050	-0.050	0.000	0.000	0.000	0.000
204	A	199	THR	0	-0.030	-0.019	20.809	0.071	0.071	0.000	0.000	0.000	0.000
205	A	200	ILE	0	-0.039	-0.014	18.988	-0.020	-0.020	0.000	0.000	0.000	0.000
206	A	201	THR	0	0.008	-0.033	23.470	0.004	0.004	0.000	0.000	0.000	0.000
207	A	202	VAL	0	0.024	0.012	26.138	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	203	ASN	0	0.004	-0.007	21.608	-0.033	-0.033	0.000	0.000	0.000	0.000
209	A	204	VAL	0	-0.003	0.020	25.233	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	205	LEU	0	0.000	0.000	26.949	-0.013	-0.013	0.000	0.000	0.000	0.000
211	A	206	ALA	0	0.011	0.012	27.368	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	207	TRP	0	-0.018	-0.015	26.002	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	208	LEU	0	0.024	0.010	28.205	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	209	TYR	0	-0.012	-0.029	31.446	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	210	ALA	0	0.027	0.017	29.540	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	211	ALA	0	-0.015	-0.001	31.445	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	212	VAL	0	0.003	0.008	32.751	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	213	ILE	0	-0.037	-0.003	33.581	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	214	ASN	0	-0.069	-0.009	31.576	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	215	GLY	0	0.026	0.018	35.368	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	216	ASP	-1	-0.796	-0.858	34.889	0.067	0.067	0.000	0.000	0.000	0.000
222	A	217	ARG	1	0.916	0.927	36.449	-0.080	-0.080	0.000	0.000	0.000	0.000
223	A	218	TRP	0	-0.057	-0.020	33.224	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	219	PHE	0	0.035	0.019	34.648	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	220	LEU	0	-0.017	0.036	37.300	0.000	0.000	0.000	0.000	0.000	0.000
226	A	221	ASN	0	-0.005	-0.004	39.754	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	222	ARG	1	0.930	0.964	42.516	-0.038	-0.038	0.000	0.000	0.000	0.000
228	A	223	PHE	0	-0.003	0.014	42.239	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	224	THR	0	0.035	0.028	43.340	0.005	0.005	0.000	0.000	0.000	0.000
230	A	225	THR	0	-0.001	-0.008	38.792	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	226	THR	0	0.014	0.016	42.196	0.007	0.007	0.000	0.000	0.000	0.000
232	A	227	LEU	0	0.010	-0.001	35.499	0.001	0.001	0.000	0.000	0.000	0.000
233	A	228	ASN	0	-0.031	-0.018	37.594	0.004	0.004	0.000	0.000	0.000	0.000
234	A	229	ASP	-1	-0.726	-0.817	38.436	0.036	0.036	0.000	0.000	0.000	0.000
235	A	230	PHE	0	-0.031	-0.013	31.989	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	231	ASN	0	0.023	0.009	33.419	0.008	0.008	0.000	0.000	0.000	0.000
237	A	232	LEU	0	-0.001	0.016	33.991	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	233	VAL	0	-0.021	-0.009	34.516	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	234	ALA	0	0.008	-0.001	30.672	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	235	MET	0	0.022	0.010	29.940	0.000	0.000	0.000	0.000	0.000	0.000
241	A	236	LYS	1	0.905	0.982	29.741	0.002	0.002	0.000	0.000	0.000	0.000
242	A	237	TYR	0	-0.024	-0.021	29.296	-0.019	-0.019	0.000	0.000	0.000	0.000
243	A	238	ASN	0	-0.018	0.006	24.436	0.007	0.007	0.000	0.000	0.000	0.000
244	A	239	TYR	0	0.016	0.010	25.190	0.026	0.026	0.000	0.000	0.000	0.000
245	A	240	GLU	-1	-0.734	-0.750	23.905	0.173	0.173	0.000	0.000	0.000	0.000
246	A	241	PRO	0	0.001	0.034	26.851	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	242	LEU	0	0.004	0.005	29.361	0.026	0.026	0.000	0.000	0.000	0.000
248	A	243	THR	0	0.025	0.021	30.953	-0.018	-0.018	0.000	0.000	0.000	0.000
249	A	244	GLN	0	0.076	0.044	33.279	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	245	ASP	-1	-0.766	-0.834	32.285	0.200	0.200	0.000	0.000	0.000	0.000
251	A	246	HIS	0	0.003	-0.006	27.525	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	247	VAL	0	-0.018	-0.010	31.906	0.004	0.004	0.000	0.000	0.000	0.000
253	A	248	ASP	-1	-0.763	-0.841	35.224	0.139	0.139	0.000	0.000	0.000	0.000
254	A	249	ILE	0	-0.018	0.008	29.613	0.004	0.004	0.000	0.000	0.000	0.000
255	A	250	LEU	0	0.006	0.017	30.642	0.011	0.011	0.000	0.000	0.000	0.000
256	A	251	GLY	0	0.038	0.031	33.826	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	252	PRO	0	-0.025	-0.018	35.015	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	253	LEU	0	0.051	0.035	30.951	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	254	SER	0	-0.051	-0.026	35.654	-0.011	-0.011	0.000	0.000	0.000	0.000
260	A	255	ALA	0	0.014	-0.002	38.382	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	256	GLN	0	-0.026	0.014	35.917	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	257	THR	0	0.004	-0.007	36.902	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	258	GLY	0	0.040	0.040	40.035	-0.009	-0.009	0.000	0.000	0.000	0.000
264	A	259	ILE	0	-0.064	-0.012	38.576	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	260	ALA	0	0.023	0.045	39.583	0.010	0.010	0.000	0.000	0.000	0.000
266	A	261	VAL	0	0.067	0.031	35.372	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	262	LEU	0	-0.004	-0.014	37.300	0.000	0.000	0.000	0.000	0.000	0.000
268	A	263	ASP	-1	-0.783	-0.846	39.479	0.068	0.068	0.000	0.000	0.000	0.000
269	A	264	MET	0	-0.004	0.023	34.332	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	265	CYS	0	-0.060	-0.021	35.085	0.002	0.002	0.000	0.000	0.000	0.000
271	A	266	ALA	0	0.010	0.012	36.160	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	267	SER	0	-0.023	-0.016	36.662	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	268	LEU	0	0.058	0.017	29.979	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	269	LYS	1	0.863	0.929	33.697	-0.053	-0.053	0.000	0.000	0.000	0.000
275	A	270	GLU	-1	-0.790	-0.851	35.765	0.018	0.018	0.000	0.000	0.000	0.000
276	A	271	LEU	0	-0.016	0.005	31.934	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	272	LEU	0	-0.037	-0.002	29.281	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	273	GLN	0	-0.095	-0.029	32.446	-0.016	-0.016	0.000	0.000	0.000	0.000
279	A	274	ASN	0	-0.034	-0.012	35.563	-0.018	-0.018	0.000	0.000	0.000	0.000
280	A	275	GLY	0	0.025	0.029	32.020	-0.010	-0.010	0.000	0.000	0.000	0.000
281	A	276	MET	0	-0.025	-0.017	28.437	0.007	0.007	0.000	0.000	0.000	0.000
282	A	277	ASN	0	-0.017	-0.001	32.890	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	278	GLY	0	-0.005	0.002	32.074	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	279	ARG	1	0.843	0.929	33.014	-0.040	-0.040	0.000	0.000	0.000	0.000
285	A	280	THR	0	0.019	0.002	29.054	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	281	ILE	0	-0.002	0.005	29.389	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	282	LEU	0	0.008	0.022	28.288	0.012	0.012	0.000	0.000	0.000	0.000
288	A	283	GLY	0	0.000	0.002	27.395	0.021	0.021	0.000	0.000	0.000	0.000
289	A	284	SER	0	-0.057	-0.031	23.483	-0.024	-0.024	0.000	0.000	0.000	0.000
290	A	285	ALA	0	0.023	-0.004	25.364	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	286	LEU	0	-0.038	-0.014	21.154	-0.023	-0.023	0.000	0.000	0.000	0.000
292	A	287	LEU	0	-0.007	-0.018	25.042	0.020	0.020	0.000	0.000	0.000	0.000
293	A	288	GLU	-1	-0.792	-0.833	21.147	0.291	0.291	0.000	0.000	0.000	0.000
294	A	289	ASP	-1	-0.715	-0.808	20.126	0.379	0.379	0.000	0.000	0.000	0.000
295	A	290	GLU	-1	-0.711	-0.824	15.735	0.968	0.968	0.000	0.000	0.000	0.000
296	A	291	PHE	0	-0.014	-0.001	19.910	0.071	0.071	0.000	0.000	0.000	0.000
297	A	292	THR	0	-0.004	-0.022	22.120	-0.047	-0.047	0.000	0.000	0.000	0.000
298	A	293	PRO	0	0.035	-0.006	24.642	-0.011	-0.011	0.000	0.000	0.000	0.000
299	A	294	PHE	0	-0.023	0.005	25.299	-0.018	-0.018	0.000	0.000	0.000	0.000
300	A	295	ASP	-1	-0.723	-0.781	22.438	0.533	0.533	0.000	0.000	0.000	0.000
301	A	296	VAL	0	0.043	0.021	25.471	-0.011	-0.011	0.000	0.000	0.000	0.000
302	A	297	VAL	0	0.022	0.013	28.268	-0.015	-0.015	0.000	0.000	0.000	0.000
303	A	298	ARG	1	0.863	0.945	22.081	-0.494	-0.494	0.000	0.000	0.000	0.000
304	A	299	GLN	0	-0.017	0.005	24.098	-0.036	-0.036	0.000	0.000	0.000	0.000
305	A	300	CYS	0	-0.056	-0.003	29.098	-0.019	-0.019	0.000	0.000	0.000	0.000
306	A	301	SER	0	0.000	-0.005	32.398	-0.018	-0.018	0.000	0.000	0.000	0.000
307	A	302	GLY	0	-0.036	0.000	32.342	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	501	HOH	0	0.003	-0.013	24.940	0.006	0.006	0.000	0.000	0.000	0.000
310	A	502	HOH	0	-0.048	-0.040	10.093	-0.075	-0.075	0.000	0.000	0.000	0.000
311	A	503	HOH	0	-0.027	-0.035	34.044	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	504	HOH	0	-0.004	0.001	9.220	-0.058	-0.058	0.000	0.000	0.000	0.000
313	A	505	HOH	0	0.008	-0.013	21.508	-0.031	-0.031	0.000	0.000	0.000	0.000
314	A	506	HOH	0	-0.028	-0.013	12.926	-0.028	-0.028	0.000	0.000	0.000	0.000
315	A	507	HOH	0	0.033	0.022	26.470	0.006	0.006	0.000	0.000	0.000	0.000
316	A	508	HOH	0	-0.002	-0.018	23.041	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	509	HOH	0	-0.003	-0.029	43.515	0.002	0.002	0.000	0.000	0.000	0.000
318	A	510	HOH	0	-0.033	-0.046	16.915	-0.021	-0.021	0.000	0.000	0.000	0.000
319	A	511	HOH	0	-0.005	-0.030	24.978	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	512	HOH	0	-0.014	-0.016	18.483	0.013	0.013	0.000	0.000	0.000	0.000
321	A	513	HOH	0	-0.047	-0.050	42.480	0.001	0.001	0.000	0.000	0.000	0.000
322	A	514	HOH	0	-0.023	-0.028	18.328	0.043	0.043	0.000	0.000	0.000	0.000
323	A	515	HOH	0	-0.039	-0.032	12.714	0.025	0.025	0.000	0.000	0.000	0.000
324	A	516	HOH	0	-0.073	-0.054	35.597	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	518	HOH	0	-0.058	-0.042	8.859	-0.059	-0.059	0.000	0.000	0.000	0.000
327	A	519	HOH	0	-0.006	-0.004	40.083	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	520	HOH	0	-0.011	-0.003	20.222	0.013	0.013	0.000	0.000	0.000	0.000
329	A	521	HOH	0	-0.016	-0.020	17.948	0.006	0.006	0.000	0.000	0.000	0.000
330	A	522	HOH	0	-0.016	-0.015	38.447	0.001	0.001	0.000	0.000	0.000	0.000
331	A	523	HOH	0	-0.012	-0.014	20.267	0.016	0.016	0.000	0.000	0.000	0.000
332	A	524	HOH	0	-0.005	-0.002	7.628	-0.080	-0.080	0.000	0.000	0.000	0.000
333	A	525	HOH	0	-0.011	-0.015	29.499	0.006	0.006	0.000	0.000	0.000	0.000
334	A	526	HOH	0	-0.019	-0.029	10.009	-0.044	-0.044	0.000	0.000	0.000	0.000
335	A	527	HOH	0	0.008	0.001	9.033	0.010	0.010	0.000	0.000	0.000	0.000
336	A	528	HOH	0	0.053	0.030	24.595	-0.013	-0.013	0.000	0.000	0.000	0.000
338	A	530	HOH	0	-0.024	-0.027	38.353	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	531	HOH	0	-0.041	-0.052	13.398	0.104	0.104	0.000	0.000	0.000	0.000
340	A	532	HOH	0	-0.010	-0.019	25.343	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	533	HOH	0	-0.033	-0.027	12.712	0.008	0.008	0.000	0.000	0.000	0.000
342	A	534	HOH	0	-0.014	-0.034	16.958	-0.012	-0.012	0.000	0.000	0.000	0.000
343	A	535	HOH	0	-0.061	-0.063	24.944	-0.007	-0.007	0.000	0.000	0.000	0.000
344	A	536	HOH	0	0.001	-0.011	15.692	0.021	0.021	0.000	0.000	0.000	0.000
346	A	538	HOH	0	-0.010	-0.012	14.973	0.031	0.031	0.000	0.000	0.000	0.000
347	A	539	HOH	0	-0.008	-0.013	9.335	-0.020	-0.020	0.000	0.000	0.000	0.000
348	A	540	HOH	0	-0.019	-0.013	25.373	0.000	0.000	0.000	0.000	0.000	0.000
349	A	541	HOH	0	-0.026	-0.039	26.821	0.007	0.007	0.000	0.000	0.000	0.000
350	A	542	HOH	0	-0.005	-0.005	19.586	0.032	0.032	0.000	0.000	0.000	0.000
351	A	543	HOH	0	-0.036	-0.034	20.787	-0.011	-0.011	0.000	0.000	0.000	0.000
352	A	544	HOH	0	0.002	-0.006	5.754	0.231	0.231	0.000	0.000	0.000	0.000
353	A	545	HOH	0	-0.031	-0.033	25.921	-0.012	-0.012	0.000	0.000	0.000	0.000
354	A	546	HOH	0	-0.013	-0.012	25.115	0.012	0.012	0.000	0.000	0.000	0.000
355	A	547	HOH	0	-0.028	-0.033	16.970	-0.008	-0.008	0.000	0.000	0.000	0.000
356	A	548	HOH	0	0.000	0.001	9.884	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	549	HOH	0	-0.018	-0.023	27.346	-0.011	-0.011	0.000	0.000	0.000	0.000
358	A	550	HOH	0	0.026	0.017	29.249	-0.011	-0.011	0.000	0.000	0.000	0.000
359	A	551	HOH	0	-0.031	-0.024	12.026	0.026	0.026	0.000	0.000	0.000	0.000
360	A	552	HOH	0	-0.029	-0.037	43.675	0.003	0.003	0.000	0.000	0.000	0.000
361	A	553	HOH	0	-0.006	-0.006	31.710	0.007	0.007	0.000	0.000	0.000	0.000
362	A	554	HOH	0	-0.007	-0.023	23.936	0.004	0.004	0.000	0.000	0.000	0.000
363	A	555	HOH	0	0.010	0.004	34.720	0.001	0.001	0.000	0.000	0.000	0.000
364	A	556	HOH	0	-0.035	-0.030	38.247	0.003	0.003	0.000	0.000	0.000	0.000
365	A	557	HOH	0	-0.035	-0.030	25.116	0.006	0.006	0.000	0.000	0.000	0.000
366	A	558	HOH	0	-0.010	-0.007	12.317	0.006	0.006	0.000	0.000	0.000	0.000
367	A	559	HOH	0	0.034	0.007	32.706	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	560	HOH	0	-0.004	-0.007	22.729	0.008	0.008	0.000	0.000	0.000	0.000
369	A	561	HOH	0	-0.047	-0.048	17.607	0.001	0.001	0.000	0.000	0.000	0.000
370	A	562	HOH	0	0.003	-0.009	43.329	0.001	0.001	0.000	0.000	0.000	0.000
371	A	563	HOH	0	-0.018	-0.023	26.539	0.000	0.000	0.000	0.000	0.000	0.000
372	A	564	HOH	0	-0.013	-0.011	39.688	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	565	HOH	0	-0.019	-0.027	20.363	-0.004	-0.004	0.000	0.000	0.000	0.000
374	A	566	HOH	0	-0.020	-0.019	13.147	-0.020	-0.020	0.000	0.000	0.000	0.000
375	A	567	HOH	0	-0.032	-0.036	15.619	0.011	0.011	0.000	0.000	0.000	0.000
376	A	568	HOH	0	-0.001	-0.008	27.612	-0.004	-0.004	0.000	0.000	0.000	0.000
378	A	570	HOH	0	-0.034	-0.032	6.125	-0.127	-0.127	0.000	0.000	0.000	0.000
379	A	571	HOH	0	-0.010	-0.008	23.534	-0.007	-0.007	0.000	0.000	0.000	0.000
380	A	572	HOH	0	-0.009	-0.015	11.160	0.122	0.122	0.000	0.000	0.000	0.000
382	A	574	HOH	0	-0.017	-0.027	21.394	-0.008	-0.008	0.000	0.000	0.000	0.000
383	A	575	HOH	0	-0.047	-0.034	34.031	-0.005	-0.005	0.000	0.000	0.000	0.000
384	A	576	HOH	0	-0.038	-0.046	9.202	-0.055	-0.055	0.000	0.000	0.000	0.000
386	A	578	HOH	0	0.002	-0.024	17.652	0.015	0.015	0.000	0.000	0.000	0.000
387	A	579	HOH	0	0.000	0.004	21.298	0.004	0.004	0.000	0.000	0.000	0.000
388	A	580	HOH	0	-0.001	-0.011	36.727	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	581	HOH	0	-0.023	-0.033	10.405	0.176	0.176	0.000	0.000	0.000	0.000
390	A	582	HOH	0	0.007	-0.010	11.679	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	583	HOH	0	-0.041	-0.034	28.256	0.001	0.001	0.000	0.000	0.000	0.000
392	A	584	HOH	0	-0.007	-0.012	15.663	0.014	0.014	0.000	0.000	0.000	0.000
393	A	585	HOH	0	-0.017	-0.008	9.703	-0.018	-0.018	0.000	0.000	0.000	0.000
394	A	586	HOH	0	-0.020	-0.030	11.372	0.018	0.018	0.000	0.000	0.000	0.000
395	A	587	HOH	0	-0.016	-0.028	14.719	-0.045	-0.045	0.000	0.000	0.000	0.000
397	A	589	HOH	0	0.012	-0.008	8.696	-0.168	-0.168	0.000	0.000	0.000	0.000
398	A	590	HOH	0	-0.034	-0.024	12.003	-0.008	-0.008	0.000	0.000	0.000	0.000
399	A	591	HOH	0	-0.018	-0.009	18.642	0.004	0.004	0.000	0.000	0.000	0.000
400	A	592	HOH	0	0.002	0.004	20.844	0.003	0.003	0.000	0.000	0.000	0.000
401	A	593	HOH	0	0.024	0.023	12.029	-0.090	-0.090	0.000	0.000	0.000	0.000
402	A	594	HOH	0	-0.026	-0.023	35.725	-0.003	-0.003	0.000	0.000	0.000	0.000
403	A	595	HOH	0	-0.051	-0.043	8.730	-0.031	-0.031	0.000	0.000	0.000	0.000
404	A	596	HOH	0	-0.004	-0.014	9.607	-0.113	-0.113	0.000	0.000	0.000	0.000
405	A	597	HOH	0	-0.028	-0.018	25.449	0.000	0.000	0.000	0.000	0.000	0.000
406	A	598	HOH	0	-0.004	-0.017	19.546	-0.016	-0.016	0.000	0.000	0.000	0.000
407	A	599	HOH	0	-0.016	-0.038	24.059	0.020	0.020	0.000	0.000	0.000	0.000
408	A	600	HOH	0	0.002	-0.002	26.824	-0.008	-0.008	0.000	0.000	0.000	0.000
409	A	601	HOH	0	-0.015	-0.011	30.435	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	602	HOH	0	-0.007	-0.013	8.539	0.045	0.045	0.000	0.000	0.000	0.000
412	A	604	HOH	0	-0.023	-0.016	24.861	-0.018	-0.018	0.000	0.000	0.000	0.000
413	A	605	HOH	0	0.002	-0.011	19.482	-0.009	-0.009	0.000	0.000	0.000	0.000
414	A	606	HOH	0	-0.014	-0.011	29.521	-0.006	-0.006	0.000	0.000	0.000	0.000
415	A	607	HOH	0	-0.009	-0.007	26.499	-0.006	-0.006	0.000	0.000	0.000	0.000
416	A	608	HOH	0	-0.048	-0.040	43.881	0.001	0.001	0.000	0.000	0.000	0.000
417	A	609	HOH	0	-0.022	-0.023	17.370	0.010	0.010	0.000	0.000	0.000	0.000
418	A	610	HOH	0	-0.022	-0.020	37.622	-0.003	-0.003	0.000	0.000	0.000	0.000
419	A	611	HOH	0	-0.007	-0.001	24.362	0.002	0.002	0.000	0.000	0.000	0.000
420	A	612	HOH	0	-0.040	-0.031	19.540	-0.009	-0.009	0.000	0.000	0.000	0.000
421	A	613	HOH	0	-0.032	-0.030	44.491	0.002	0.002	0.000	0.000	0.000	0.000
422	A	614	HOH	0	-0.003	-0.005	18.181	-0.004	-0.004	0.000	0.000	0.000	0.000
423	A	615	HOH	0	-0.013	-0.008	15.948	-0.008	-0.008	0.000	0.000	0.000	0.000
424	A	616	HOH	0	-0.011	-0.013	41.244	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	617	HOH	0	0.010	0.002	10.227	0.171	0.171	0.000	0.000	0.000	0.000
426	A	618	HOH	0	-0.009	-0.016	41.223	0.000	0.000	0.000	0.000	0.000	0.000
427	A	619	HOH	0	0.009	-0.008	13.148	-0.104	-0.104	0.000	0.000	0.000	0.000
428	A	620	HOH	0	-0.007	-0.010	13.169	-0.003	-0.003	0.000	0.000	0.000	0.000
429	A	621	HOH	0	0.009	-0.010	25.448	-0.013	-0.013	0.000	0.000	0.000	0.000
430	A	622	HOH	0	0.007	-0.003	24.799	0.006	0.006	0.000	0.000	0.000	0.000
431	A	623	HOH	0	-0.027	-0.026	25.486	-0.011	-0.011	0.000	0.000	0.000	0.000
432	A	624	HOH	0	-0.034	-0.021	42.627	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	625	HOH	0	-0.001	-0.006	10.513	0.038	0.038	0.000	0.000	0.000	0.000
434	A	626	HOH	0	0.004	-0.004	25.754	-0.007	-0.007	0.000	0.000	0.000	0.000
435	A	627	HOH	0	-0.021	-0.035	39.776	0.001	0.001	0.000	0.000	0.000	0.000
436	A	628	HOH	0	-0.021	-0.017	10.912	-0.008	-0.008	0.000	0.000	0.000	0.000
437	A	629	HOH	0	-0.046	-0.040	34.746	-0.003	-0.003	0.000	0.000	0.000	0.000
438	A	630	HOH	0	-0.007	0.001	10.659	0.085	0.085	0.000	0.000	0.000	0.000
439	A	631	HOH	0	-0.008	-0.009	14.469	0.007	0.007	0.000	0.000	0.000	0.000
440	A	632	HOH	0	-0.020	-0.020	16.454	0.009	0.009	0.000	0.000	0.000	0.000
441	A	633	HOH	0	-0.003	0.008	43.240	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	634	HOH	0	-0.008	-0.047	6.802	0.018	0.018	0.000	0.000	0.000	0.000
443	A	635	HOH	0	-0.009	-0.012	27.728	0.003	0.003	0.000	0.000	0.000	0.000
444	A	636	HOH	0	0.007	-0.001	24.327	0.012	0.012	0.000	0.000	0.000	0.000
445	A	637	HOH	0	0.002	-0.013	39.922	0.000	0.000	0.000	0.000	0.000	0.000
446	A	638	HOH	0	0.003	-0.009	35.128	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	639	HOH	0	-0.014	-0.010	8.122	-0.134	-0.134	0.000	0.000	0.000	0.000
448	A	640	HOH	0	-0.014	-0.022	32.502	-0.006	-0.006	0.000	0.000	0.000	0.000
449	A	641	HOH	0	0.027	0.005	10.304	-0.031	-0.031	0.000	0.000	0.000	0.000
450	A	642	HOH	0	-0.014	-0.020	8.713	-0.006	-0.006	0.000	0.000	0.000	0.000
451	A	643	HOH	0	-0.028	-0.028	34.366	-0.005	-0.005	0.000	0.000	0.000	0.000
452	A	644	HOH	0	-0.002	-0.010	41.268	-0.003	-0.003	0.000	0.000	0.000	0.000
453	A	645	HOH	0	0.009	-0.001	40.293	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	646	HOH	0	-0.020	-0.021	15.134	-0.020	-0.020	0.000	0.000	0.000	0.000
455	A	647	HOH	0	-0.010	-0.012	14.199	-0.013	-0.013	0.000	0.000	0.000	0.000
456	A	648	HOH	0	0.007	-0.007	15.127	0.037	0.037	0.000	0.000	0.000	0.000
457	A	649	HOH	0	0.021	0.005	12.343	-0.022	-0.022	0.000	0.000	0.000	0.000
458	A	650	HOH	0	-0.003	-0.012	21.891	0.011	0.011	0.000	0.000	0.000	0.000
459	A	651	HOH	0	0.021	0.012	21.042	0.006	0.006	0.000	0.000	0.000	0.000
460	A	652	HOH	0	0.008	0.004	16.216	-0.004	-0.004	0.000	0.000	0.000	0.000
461	A	653	HOH	0	-0.010	-0.016	19.605	0.030	0.030	0.000	0.000	0.000	0.000
462	A	654	HOH	0	-0.013	-0.009	31.748	0.009	0.009	0.000	0.000	0.000	0.000
463	A	655	HOH	0	0.024	0.009	46.435	0.000	0.000	0.000	0.000	0.000	0.000
464	A	656	HOH	0	0.035	0.016	16.486	0.029	0.029	0.000	0.000	0.000	0.000
465	A	657	HOH	0	-0.029	-0.020	21.366	-0.004	-0.004	0.000	0.000	0.000	0.000
466	A	658	HOH	0	-0.022	-0.023	22.348	-0.014	-0.014	0.000	0.000	0.000	0.000
467	A	659	HOH	0	-0.031	-0.035	41.095	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	660	HOH	0	0.000	-0.007	25.591	0.005	0.005	0.000	0.000	0.000	0.000
470	A	662	HOH	0	-0.028	-0.026	27.721	-0.004	-0.004	0.000	0.000	0.000	0.000
471	A	663	HOH	0	-0.033	-0.018	19.622	-0.003	-0.003	0.000	0.000	0.000	0.000
472	A	664	HOH	0	-0.043	-0.044	7.122	-0.052	-0.052	0.000	0.000	0.000	0.000
473	A	665	HOH	0	-0.029	-0.023	25.946	-0.003	-0.003	0.000	0.000	0.000	0.000
474	A	666	HOH	0	-0.020	-0.028	7.765	0.095	0.095	0.000	0.000	0.000	0.000
475	A	667	HOH	0	0.002	-0.010	11.077	-0.063	-0.063	0.000	0.000	0.000	0.000
476	A	668	HOH	0	-0.001	-0.014	42.064	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	669	HOH	0	-0.038	-0.027	7.446	-0.109	-0.109	0.000	0.000	0.000	0.000
478	A	670	HOH	0	-0.018	-0.018	38.833	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	671	HOH	0	0.001	-0.002	17.178	0.001	0.001	0.000	0.000	0.000	0.000
480	A	672	HOH	0	0.028	0.010	19.702	0.001	0.001	0.000	0.000	0.000	0.000
482	A	674	HOH	0	-0.001	-0.003	21.870	0.002	0.002	0.000	0.000	0.000	0.000
483	A	675	HOH	0	0.023	0.007	23.128	-0.010	-0.010	0.000	0.000	0.000	0.000
484	A	676	HOH	0	-0.018	-0.009	21.385	0.009	0.009	0.000	0.000	0.000	0.000
485	A	677	HOH	0	-0.010	-0.014	27.589	0.009	0.009	0.000	0.000	0.000	0.000
486	A	678	HOH	0	0.018	0.003	36.588	-0.002	-0.002	0.000	0.000	0.000	0.000
487	A	679	HOH	0	0.017	0.009	25.954	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	680	HOH	0	-0.021	-0.022	41.391	0.001	0.001	0.000	0.000	0.000	0.000
490	A	682	HOH	0	-0.039	-0.041	30.851	0.002	0.002	0.000	0.000	0.000	0.000
491	A	683	HOH	0	-0.003	-0.008	17.979	0.007	0.007	0.000	0.000	0.000	0.000
492	A	684	HOH	0	-0.029	-0.026	14.233	0.003	0.003	0.000	0.000	0.000	0.000
493	A	685	HOH	0	-0.033	-0.029	28.952	0.011	0.011	0.000	0.000	0.000	0.000
494	A	686	HOH	0	-0.027	-0.027	40.140	0.001	0.001	0.000	0.000	0.000	0.000
496	A	688	HOH	0	-0.012	-0.005	41.356	0.002	0.002	0.000	0.000	0.000	0.000
497	A	689	HOH	0	-0.015	-0.004	38.690	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	690	HOH	0	-0.014	-0.014	26.852	-0.009	-0.009	0.000	0.000	0.000	0.000
499	A	691	HOH	0	-0.018	-0.020	21.312	0.006	0.006	0.000	0.000	0.000	0.000
500	A	692	HOH	0	-0.022	-0.026	29.352	0.009	0.009	0.000	0.000	0.000	0.000
501	A	693	HOH	0	-0.024	-0.028	18.231	0.012	0.012	0.000	0.000	0.000	0.000
502	A	694	HOH	0	-0.009	-0.006	15.390	0.026	0.026	0.000	0.000	0.000	0.000
503	A	695	HOH	0	-0.007	-0.009	24.697	0.006	0.006	0.000	0.000	0.000	0.000
504	A	696	HOH	0	-0.023	-0.005	23.621	0.004	0.004	0.000	0.000	0.000	0.000
505	A	697	HOH	0	-0.017	-0.016	12.891	0.037	0.037	0.000	0.000	0.000	0.000
507	A	699	HOH	0	-0.015	-0.008	21.017	-0.019	-0.019	0.000	0.000	0.000	0.000
508	A	700	HOH	0	-0.007	-0.009	36.055	0.000	0.000	0.000	0.000	0.000	0.000
509	A	701	HOH	0	-0.014	-0.019	26.726	0.003	0.003	0.000	0.000	0.000	0.000
510	A	702	HOH	0	-0.032	-0.031	23.890	-0.002	-0.002	0.000	0.000	0.000	0.000
511	A	703	HOH	0	-0.010	-0.013	39.782	-0.003	-0.003	0.000	0.000	0.000	0.000
513	A	705	HOH	0	0.017	-0.003	39.147	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	706	HOH	0	0.015	0.004	33.570	-0.005	-0.005	0.000	0.000	0.000	0.000
515	A	707	HOH	0	-0.046	-0.046	16.794	-0.003	-0.003	0.000	0.000	0.000	0.000
516	A	708	HOH	0	-0.038	-0.033	43.474	-0.002	-0.002	0.000	0.000	0.000	0.000
517	A	709	HOH	0	-0.002	-0.001	37.837	-0.003	-0.003	0.000	0.000	0.000	0.000
518	A	710	HOH	0	-0.015	-0.007	21.537	0.006	0.006	0.000	0.000	0.000	0.000
519	A	711	HOH	0	0.010	0.003	14.572	0.004	0.004	0.000	0.000	0.000	0.000
520	A	712	HOH	0	-0.009	-0.006	9.299	-0.057	-0.057	0.000	0.000	0.000	0.000
521	A	713	HOH	0	-0.006	-0.001	22.008	-0.014	-0.014	0.000	0.000	0.000	0.000
522	A	714	HOH	0	-0.004	-0.011	37.771	-0.004	-0.004	0.000	0.000	0.000	0.000
523	A	715	HOH	0	0.010	0.010	27.078	0.002	0.002	0.000	0.000	0.000	0.000
524	A	716	HOH	0	-0.050	-0.053	26.165	-0.010	-0.010	0.000	0.000	0.000	0.000
525	A	717	HOH	0	-0.007	-0.007	12.687	0.003	0.003	0.000	0.000	0.000	0.000
526	A	718	HOH	0	-0.017	-0.019	21.177	0.006	0.006	0.000	0.000	0.000	0.000
527	A	719	HOH	0	-0.010	-0.008	10.430	0.008	0.008	0.000	0.000	0.000	0.000
528	A	720	HOH	0	0.012	0.012	23.494	0.003	0.003	0.000	0.000	0.000	0.000
529	A	721	HOH	0	-0.064	-0.047	23.353	-0.005	-0.005	0.000	0.000	0.000	0.000
531	A	723	HOH	0	0.002	0.000	43.738	-0.001	-0.001	0.000	0.000	0.000	0.000
532	A	724	HOH	0	0.011	0.004	6.315	0.236	0.236	0.000	0.000	0.000	0.000
533	A	725	HOH	0	-0.010	-0.014	17.702	0.001	0.001	0.000	0.000	0.000	0.000
534	A	726	HOH	0	-0.006	-0.014	19.819	0.010	0.010	0.000	0.000	0.000	0.000
535	A	727	HOH	0	-0.002	-0.008	39.948	-0.003	-0.003	0.000	0.000	0.000	0.000
536	A	728	HOH	0	0.021	0.017	22.015	-0.004	-0.004	0.000	0.000	0.000	0.000
537	A	729	HOH	0	-0.018	-0.012	28.445	-0.007	-0.007	0.000	0.000	0.000	0.000
538	A	730	HOH	0	-0.021	-0.017	35.691	0.000	0.000	0.000	0.000	0.000	0.000
539	A	731	HOH	0	-0.027	-0.022	31.471	-0.008	-0.008	0.000	0.000	0.000	0.000
540	A	732	HOH	0	-0.029	-0.023	17.209	0.008	0.008	0.000	0.000	0.000	0.000
541	A	733	HOH	0	-0.033	-0.027	18.601	0.028	0.028	0.000	0.000	0.000	0.000
542	A	734	HOH	0	-0.018	-0.017	24.795	0.011	0.011	0.000	0.000	0.000	0.000
543	A	735	HOH	0	0.004	0.000	18.685	0.008	0.008	0.000	0.000	0.000	0.000
544	A	736	HOH	0	0.008	-0.006	26.849	-0.003	-0.003	0.000	0.000	0.000	0.000
545	A	737	HOH	0	-0.035	-0.034	29.521	-0.001	-0.001	0.000	0.000	0.000	0.000
546	A	738	HOH	0	-0.014	-0.013	16.941	0.001	0.001	0.000	0.000	0.000	0.000
547	A	739	HOH	0	-0.002	-0.003	13.554	-0.021	-0.021	0.000	0.000	0.000	0.000
548	A	740	HOH	0	0.000	-0.007	42.921	-0.001	-0.001	0.000	0.000	0.000	0.000
549	A	741	HOH	0	-0.028	-0.027	26.109	0.008	0.008	0.000	0.000	0.000	0.000
550	A	742	HOH	0	0.003	0.004	30.540	0.000	0.000	0.000	0.000	0.000	0.000
551	A	743	HOH	0	-0.015	-0.004	26.514	-0.002	-0.002	0.000	0.000	0.000	0.000
552	A	744	HOH	0	-0.017	-0.022	28.112	-0.003	-0.003	0.000	0.000	0.000	0.000
553	A	745	HOH	0	0.015	0.016	32.844	-0.005	-0.005	0.000	0.000	0.000	0.000
554	A	746	HOH	0	0.016	0.000	39.011	-0.001	-0.001	0.000	0.000	0.000	0.000
555	A	747	HOH	0	-0.002	-0.003	39.656	-0.004	-0.004	0.000	0.000	0.000	0.000
556	A	748	HOH	0	0.004	-0.002	9.944	-0.058	-0.058	0.000	0.000	0.000	0.000
557	A	749	HOH	0	-0.014	-0.015	26.050	0.003	0.003	0.000	0.000	0.000	0.000
558	A	750	HOH	0	0.018	0.003	23.170	-0.003	-0.003	0.000	0.000	0.000	0.000
559	A	751	HOH	0	0.001	-0.009	22.302	0.023	0.023	0.000	0.000	0.000	0.000
560	A	752	HOH	0	0.033	0.022	15.064	0.040	0.040	0.000	0.000	0.000	0.000
561	A	753	HOH	0	0.027	0.016	8.841	0.117	0.117	0.000	0.000	0.000	0.000
562	A	754	HOH	0	0.034	0.016	41.312	0.000	0.000	0.000	0.000	0.000	0.000
563	A	755	HOH	0	-0.004	-0.010	39.291	-0.003	-0.003	0.000	0.000	0.000	0.000
564	A	756	HOH	0	-0.018	-0.015	18.524	0.024	0.024	0.000	0.000	0.000	0.000
565	A	757	HOH	0	-0.016	-0.021	34.357	0.001	0.001	0.000	0.000	0.000	0.000
566	A	758	HOH	0	-0.007	-0.011	9.963	-0.088	-0.088	0.000	0.000	0.000	0.000
567	A	759	HOH	0	-0.010	-0.008	17.549	0.011	0.011	0.000	0.000	0.000	0.000
568	A	760	HOH	0	0.005	-0.001	35.072	-0.004	-0.004	0.000	0.000	0.000	0.000
569	A	761	HOH	0	-0.002	-0.006	9.863	0.040	0.040	0.000	0.000	0.000	0.000
570	A	762	HOH	0	-0.002	-0.009	36.418	0.000	0.000	0.000	0.000	0.000	0.000
571	A	763	HOH	0	-0.014	-0.008	45.264	-0.002	-0.002	0.000	0.000	0.000	0.000
572	A	764	HOH	0	0.008	0.004	43.952	0.001	0.001	0.000	0.000	0.000	0.000
573	A	765	HOH	0	0.047	0.023	43.613	0.001	0.001	0.000	0.000	0.000	0.000
574	A	766	HOH	0	0.029	0.027	12.832	0.018	0.018	0.000	0.000	0.000	0.000
575	A	767	HOH	0	-0.012	-0.003	11.098	-0.003	-0.003	0.000	0.000	0.000	0.000
576	A	768	HOH	0	-0.027	-0.022	13.502	-0.015	-0.015	0.000	0.000	0.000	0.000
577	A	769	HOH	0	0.014	0.003	29.500	0.011	0.011	0.000	0.000	0.000	0.000
578	A	770	HOH	0	0.005	-0.001	29.898	-0.009	-0.009	0.000	0.000	0.000	0.000
579	A	771	HOH	0	-0.016	-0.011	47.496	-0.002	-0.002	0.000	0.000	0.000	0.000
580	A	772	HOH	0	-0.042	-0.035	27.804	-0.003	-0.003	0.000	0.000	0.000	0.000
581	A	773	HOH	0	-0.020	-0.013	40.530	-0.002	-0.002	0.000	0.000	0.000	0.000
582	A	774	HOH	0	0.004	-0.004	24.856	-0.018	-0.018	0.000	0.000	0.000	0.000
583	A	775	HOH	0	-0.004	0.003	48.997	0.001	0.001	0.000	0.000	0.000	0.000
584	A	776	HOH	0	-0.007	-0.004	28.053	0.006	0.006	0.000	0.000	0.000	0.000
585	A	777	HOH	0	-0.018	-0.022	5.918	0.004	0.004	0.000	0.000	0.000	0.000
586	A	778	HOH	0	-0.056	-0.034	45.004	-0.003	-0.003	0.000	0.000	0.000	0.000
587	A	779	HOH	0	-0.013	-0.009	25.553	-0.005	-0.005	0.000	0.000	0.000	0.000
588	A	780	HOH	0	0.007	0.001	32.191	-0.002	-0.002	0.000	0.000	0.000	0.000
589	A	781	HOH	0	-0.024	-0.023	8.963	-0.151	-0.151	0.000	0.000	0.000	0.000

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