FMO DATABASE

FMODB ID: GN571

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5645352.826771
FMO2-HF: Nuclear repulsion	5501037.00371
FMO2-HF: Total energy	-144315.823062
FMO2-MP2: Total energy	-144716.986136

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.
-116.424437	-91.584363	72.040893	-31.133844	-65.747123	0.042237

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.
-149.642	-120.142	94.633	-45.812	-78.321	-0.113

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 : -0.160 / q_NPA : -0.154

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	-0.072	-0.028	3.264	-2.472	-1.641	0.025	-0.302	-0.553	0.001
33	A	28	ASN	0	-0.031	-0.018	5.269	0.644	0.721	-0.001	-0.001	-0.075	0.000
46	A	41	HIS	0	0.012	-0.026	1.773	-14.507	-17.378	13.751	-4.595	-6.284	0.024
47	A	42	VAL	0	0.018	0.002	4.631	0.080	0.230	-0.001	-0.008	-0.142	0.000
49	A	44	CYS	0	-0.082	-0.012	3.991	-0.086	0.077	0.001	-0.020	-0.144	0.000
54	A	49	MET	0	-0.045	-0.011	2.223	-1.981	-1.649	3.766	-0.666	-3.432	0.000
55	A	50	LEU	0	0.025	0.024	3.383	-1.242	-0.575	0.038	-0.217	-0.487	-0.002
57	A	52	PRO	0	0.004	0.038	3.917	0.034	0.186	0.000	-0.016	-0.136	0.000
59	A	54	TYR	0	0.029	-0.041	3.332	-0.435	0.075	0.029	-0.143	-0.396	0.000
145	A	140	PHE	0	-0.030	-0.012	3.035	-3.193	-1.764	0.386	-0.579	-1.236	0.005
146	A	141	LEU	0	0.058	0.044	2.672	-5.095	-2.655	1.133	-1.102	-2.470	-0.004
147	A	142	ASN	0	0.091	0.022	2.011	-6.198	-1.049	5.637	-3.727	-7.059	-0.012
148	A	143	GLY	0	0.012	0.018	2.936	1.817	0.851	0.079	1.774	-0.887	-0.002
149	A	144	SER	0	0.005	0.004	2.719	-0.725	1.396	0.224	-0.844	-1.501	-0.005
151	A	146	GLY	0	0.027	-0.007	3.436	-0.900	-0.033	0.008	0.113	-0.988	0.001
168	A	163	HIS	0	-0.003	-0.003	1.764	-14.626	-18.974	11.797	-3.686	-3.763	0.035
169	A	164	HIS	0	0.007	0.002	3.561	-3.000	-1.659	0.009	-0.522	-0.829	-0.002
170	A	165	MET	0	-0.006	-0.005	1.915	-20.674	-17.513	13.033	-6.200	-9.993	-0.035
171	A	166	GLU	-1	-0.742	-0.832	2.030	-17.278	-12.820	9.324	-4.283	-9.499	0.000
172	A	167	LEU	0	-0.026	-0.005	2.557	-7.420	-4.832	0.931	-1.258	-2.262	-0.015
177	A	172	HIS	0	-0.052	-0.025	2.760	-1.235	0.395	0.492	-0.613	-1.510	0.007
186	A	181	PHE	0	0.045	-0.001	4.523	-0.003	0.095	-0.001	-0.003	-0.094	0.000
192	A	187	ASP	-1	-0.690	-0.815	2.576	-1.717	-0.986	0.637	-0.276	-1.092	0.002
193	A	188	ARG	1	0.817	0.892	2.729	-1.344	-0.290	1.627	-0.330	-2.351	-0.008
194	A	189	GLN	0	0.051	0.041	1.925	-12.978	-10.232	9.054	-3.873	-7.927	-0.033
195	A	190	THR	0	-0.020	-0.009	3.252	0.291	0.500	0.065	0.245	-0.519	0.000
197	A	192	GLN	0	0.045	0.027	4.620	0.075	0.195	-0.001	-0.002	-0.117	0.000
325	A	517	HOH	0	0.021	0.026	1.701	-10.262	-16.238	14.466	-5.797	-2.693	-0.045
337	A	529	HOH	0	-0.064	-0.067	2.309	-0.775	0.908	0.662	-1.195	-1.150	-0.009
345	A	537	HOH	0	-0.060	-0.046	3.006	-2.646	-1.102	0.147	-0.895	-0.796	-0.009
377	A	569	HOH	0	0.055	0.037	3.067	-0.430	0.167	0.061	-0.270	-0.388	-0.002
396	A	588	HOH	0	-0.031	-0.025	1.956	-7.425	-7.060	5.365	-2.832	-2.899	0.012
411	A	603	HOH	0	-0.038	-0.035	4.585	-0.139	-0.079	0.000	-0.008	-0.053	0.000
489	A	681	HOH	0	-0.006	-0.016	2.718	-5.594	-2.939	0.680	-1.502	-1.834	-0.010
495	A	687	HOH	0	-0.032	-0.015	2.865	-1.756	-0.376	0.220	-0.813	-0.786	-0.009
506	A	698	HOH	0	0.003	0.018	3.879	0.715	0.769	0.000	-0.008	-0.045	0.000
512	A	704	HOH	0	0.052	0.037	2.762	-4.908	-3.169	0.603	-1.041	-1.301	0.002
530	A	722	HOH	0	-0.047	-0.038	2.356	-0.265	0.295	0.387	-0.317	-0.630	0.000
1	A	-4	GLY	0	-0.016	-0.024	34.149	-0.004	-0.004	0.000	0.000	0.000	0.000
2	A	-3	SER	0	-0.028	-0.027	29.054	0.001	0.001	0.000	0.000	0.000	0.000
3	A	-2	GLY	0	0.014	0.015	29.504	0.018	0.018	0.000	0.000	0.000	0.000
4	A	-1	GLY	0	0.023	0.024	31.753	-0.011	-0.011	0.000	0.000	0.000	0.000
5	A	0	GLY	0	0.054	0.017	32.097	0.015	0.015	0.000	0.000	0.000	0.000
6	A	1	SER	0	-0.041	-0.012	30.955	0.008	0.008	0.000	0.000	0.000	0.000
7	A	2	GLY	0	0.068	0.016	27.377	0.003	0.003	0.000	0.000	0.000	0.000
8	A	3	PHE	0	-0.010	0.035	24.797	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	4	ARG	1	0.978	0.985	22.912	-0.273	-0.273	0.000	0.000	0.000	0.000
10	A	5	LYS	1	0.813	0.915	15.510	-0.981	-0.981	0.000	0.000	0.000	0.000
11	A	6	MET	0	-0.038	-0.008	20.757	-0.036	-0.036	0.000	0.000	0.000	0.000
12	A	7	ALA	0	0.009	0.009	17.788	0.031	0.031	0.000	0.000	0.000	0.000
13	A	8	PHE	0	-0.043	-0.032	19.729	-0.081	-0.081	0.000	0.000	0.000	0.000
14	A	9	PRO	0	0.000	-0.011	20.262	0.030	0.030	0.000	0.000	0.000	0.000
15	A	10	SER	0	0.026	-0.012	17.707	0.013	0.013	0.000	0.000	0.000	0.000
16	A	11	GLY	0	0.025	0.027	19.119	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	12	LYS	1	0.898	0.925	21.034	-0.247	-0.247	0.000	0.000	0.000	0.000
18	A	13	VAL	0	0.058	0.038	15.215	-0.036	-0.036	0.000	0.000	0.000	0.000
19	A	14	GLU	-1	-0.826	-0.901	16.469	0.245	0.245	0.000	0.000	0.000	0.000
20	A	15	GLY	0	-0.083	-0.029	17.375	-0.051	-0.051	0.000	0.000	0.000	0.000
21	A	16	CYS	0	-0.041	-0.018	16.838	-0.032	-0.032	0.000	0.000	0.000	0.000
22	A	17	MET	0	-0.027	0.024	10.788	0.013	0.013	0.000	0.000	0.000	0.000
23	A	18	VAL	0	-0.017	-0.005	12.843	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	19	GLN	0	0.023	0.009	9.744	-0.165	-0.165	0.000	0.000	0.000	0.000
25	A	20	VAL	0	0.009	-0.002	8.997	0.129	0.129	0.000	0.000	0.000	0.000
26	A	21	THR	0	0.001	-0.011	8.430	-0.284	-0.284	0.000	0.000	0.000	0.000
27	A	22	CYS	0	-0.066	-0.015	9.462	0.136	0.136	0.000	0.000	0.000	0.000
28	A	23	GLY	0	0.035	0.035	10.270	-0.046	-0.046	0.000	0.000	0.000	0.000
29	A	24	THR	0	-0.025	-0.026	10.836	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	25	THR	0	-0.028	-0.013	5.071	-0.030	-0.030	0.000	0.000	0.000	0.000
31	A	26	THR	0	0.019	0.021	5.889	0.263	0.263	0.000	0.000	0.000	0.000
34	A	29	GLY	0	0.031	0.007	8.149	0.022	0.022	0.000	0.000	0.000	0.000
35	A	30	LEU	0	-0.003	0.000	10.902	0.053	0.053	0.000	0.000	0.000	0.000
36	A	31	TRP	0	-0.029	-0.015	13.984	-0.026	-0.026	0.000	0.000	0.000	0.000
37	A	32	LEU	0	0.002	-0.001	17.233	0.034	0.034	0.000	0.000	0.000	0.000
38	A	33	ASP	-1	-0.814	-0.904	20.315	0.053	0.053	0.000	0.000	0.000	0.000
39	A	34	ASP	-1	-0.833	-0.898	22.302	-0.029	-0.029	0.000	0.000	0.000	0.000
40	A	35	VAL	0	-0.033	-0.021	17.803	-0.026	-0.026	0.000	0.000	0.000	0.000
41	A	36	VAL	0	-0.005	-0.001	13.150	0.025	0.025	0.000	0.000	0.000	0.000
42	A	37	TYR	0	-0.008	-0.016	13.812	-0.033	-0.033	0.000	0.000	0.000	0.000
43	A	38	CYS	0	0.014	0.001	8.588	0.019	0.019	0.000	0.000	0.000	0.000
44	A	39	PRO	0	0.048	0.023	5.502	0.034	0.034	0.000	0.000	0.000	0.000
45	A	40	ARG	1	0.843	0.919	6.296	0.732	0.732	0.000	0.000	0.000	0.000
48	A	43	ILE	0	-0.013	-0.014	7.066	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	45	THR	0	0.042	0.031	6.660	0.021	0.021	0.000	0.000	0.000	0.000
51	A	46	SER	0	0.027	-0.003	6.054	-0.152	-0.152	0.000	0.000	0.000	0.000
52	A	47	GLU	-1	-0.655	-0.747	6.266	-0.509	-0.509	0.000	0.000	0.000	0.000
53	A	48	ASP	-1	-0.743	-0.812	6.861	-0.612	-0.612	0.000	0.000	0.000	0.000
56	A	51	ASN	0	-0.023	0.012	6.075	0.100	0.100	0.000	0.000	0.000	0.000
58	A	53	ASN	0	-0.003	0.004	6.918	0.042	0.042	0.000	0.000	0.000	0.000
60	A	55	GLU	-1	-0.778	-0.880	9.871	-0.202	-0.202	0.000	0.000	0.000	0.000
61	A	56	ASP	-1	-0.825	-0.894	13.041	-0.259	-0.259	0.000	0.000	0.000	0.000
62	A	57	LEU	0	-0.115	-0.054	8.225	0.017	0.017	0.000	0.000	0.000	0.000
63	A	58	LEU	0	0.035	0.010	12.191	0.014	0.014	0.000	0.000	0.000	0.000
64	A	59	ILE	0	-0.021	0.004	13.491	0.030	0.030	0.000	0.000	0.000	0.000
65	A	60	ARG	1	0.871	0.960	15.006	0.310	0.310	0.000	0.000	0.000	0.000
66	A	61	LYS	1	0.862	0.953	11.870	0.409	0.409	0.000	0.000	0.000	0.000
67	A	62	SER	0	0.034	0.004	16.481	0.030	0.030	0.000	0.000	0.000	0.000
68	A	63	ASN	0	0.003	-0.001	18.244	-0.033	-0.033	0.000	0.000	0.000	0.000
69	A	64	HIS	0	0.009	0.002	18.425	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	65	ASN	0	-0.032	-0.023	15.813	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	66	PHE	0	0.006	0.008	12.312	-0.046	-0.046	0.000	0.000	0.000	0.000
72	A	67	LEU	0	-0.015	0.006	13.646	0.045	0.045	0.000	0.000	0.000	0.000
73	A	68	VAL	0	0.028	0.008	13.173	-0.073	-0.073	0.000	0.000	0.000	0.000
74	A	69	GLN	0	-0.008	0.004	14.227	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	70	ALA	0	0.060	0.033	15.100	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	71	GLY	0	0.008	-0.001	16.980	0.025	0.025	0.000	0.000	0.000	0.000
77	A	72	ASN	0	-0.025	-0.022	18.015	-0.033	-0.033	0.000	0.000	0.000	0.000
78	A	73	VAL	0	-0.016	-0.001	20.536	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	74	GLN	0	-0.007	-0.005	18.809	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	75	LEU	0	-0.004	0.001	17.890	0.026	0.026	0.000	0.000	0.000	0.000
81	A	76	ARG	1	0.912	0.974	19.063	0.076	0.076	0.000	0.000	0.000	0.000
82	A	77	VAL	0	0.012	0.004	16.625	0.018	0.018	0.000	0.000	0.000	0.000
83	A	78	ILE	0	-0.077	-0.048	20.025	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	79	GLY	0	0.007	0.012	21.075	0.014	0.014	0.000	0.000	0.000	0.000
85	A	80	HIS	0	-0.039	0.005	16.348	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	81	SER	0	-0.025	-0.005	16.890	0.020	0.020	0.000	0.000	0.000	0.000
87	A	82	MET	0	0.029	0.044	11.322	-0.056	-0.056	0.000	0.000	0.000	0.000
88	A	83	GLN	0	-0.013	-0.007	13.714	0.028	0.028	0.000	0.000	0.000	0.000
89	A	84	ASN	0	-0.033	-0.014	12.576	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	85	CYS	0	-0.037	-0.021	7.460	-0.099	-0.099	0.000	0.000	0.000	0.000
91	A	86	VAL	0	0.002	0.002	8.464	-0.137	-0.137	0.000	0.000	0.000	0.000
92	A	87	LEU	0	-0.039	-0.019	10.739	0.006	0.006	0.000	0.000	0.000	0.000
93	A	88	LYS	1	0.926	0.962	12.455	0.054	0.054	0.000	0.000	0.000	0.000
94	A	89	LEU	0	-0.002	-0.008	12.924	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	90	LYS	1	0.913	0.973	16.957	0.065	0.065	0.000	0.000	0.000	0.000
96	A	91	VAL	0	0.024	0.007	18.402	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	92	ASP	-1	-0.811	-0.883	21.293	-0.075	-0.075	0.000	0.000	0.000	0.000
98	A	93	THR	0	-0.022	-0.020	22.988	0.009	0.009	0.000	0.000	0.000	0.000
99	A	94	ALA	0	0.022	0.005	23.118	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	95	ASN	0	0.006	-0.012	20.067	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	96	PRO	0	-0.017	0.001	23.227	0.018	0.018	0.000	0.000	0.000	0.000
102	A	97	LYS	1	0.906	0.956	22.399	-0.053	-0.053	0.000	0.000	0.000	0.000
103	A	98	THR	0	0.021	0.022	22.338	0.024	0.024	0.000	0.000	0.000	0.000
104	A	99	PRO	0	-0.023	0.006	21.573	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	100	LYS	1	0.982	0.983	24.553	-0.167	-0.167	0.000	0.000	0.000	0.000
106	A	101	TYR	0	-0.015	-0.010	21.501	0.029	0.029	0.000	0.000	0.000	0.000
107	A	102	LYS	1	0.923	0.945	22.741	-0.267	-0.267	0.000	0.000	0.000	0.000
108	A	103	PHE	0	-0.001	0.013	18.282	0.048	0.048	0.000	0.000	0.000	0.000
109	A	104	VAL	0	-0.021	-0.009	19.578	-0.039	-0.039	0.000	0.000	0.000	0.000
110	A	105	ARG	1	0.834	0.912	14.266	-0.440	-0.440	0.000	0.000	0.000	0.000
111	A	106	ILE	0	-0.043	-0.012	15.646	-0.048	-0.048	0.000	0.000	0.000	0.000
112	A	107	GLN	0	0.021	-0.011	19.342	0.019	0.019	0.000	0.000	0.000	0.000
113	A	108	PRO	0	0.010	0.007	18.564	0.061	0.061	0.000	0.000	0.000	0.000
114	A	109	GLY	0	0.003	-0.006	18.900	-0.090	-0.090	0.000	0.000	0.000	0.000
115	A	110	GLN	0	-0.016	-0.005	19.941	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	111	THR	0	-0.020	-0.030	17.645	0.099	0.099	0.000	0.000	0.000	0.000
117	A	112	PHE	0	-0.026	-0.010	11.805	-0.098	-0.098	0.000	0.000	0.000	0.000
118	A	113	SER	0	-0.010	-0.010	15.751	0.053	0.053	0.000	0.000	0.000	0.000
119	A	114	VAL	0	0.032	0.023	9.320	-0.041	-0.041	0.000	0.000	0.000	0.000
120	A	115	LEU	0	-0.021	0.003	12.702	-0.114	-0.114	0.000	0.000	0.000	0.000
121	A	116	ALA	0	0.040	0.023	8.931	0.035	0.035	0.000	0.000	0.000	0.000
122	A	117	CYS	0	-0.029	-0.004	8.575	-0.289	-0.289	0.000	0.000	0.000	0.000
123	A	118	TYR	0	0.009	-0.017	5.409	0.244	0.244	0.000	0.000	0.000	0.000
124	A	119	ASN	0	0.003	-0.009	8.085	0.223	0.223	0.000	0.000	0.000	0.000
125	A	120	GLY	0	0.024	0.015	9.600	0.117	0.117	0.000	0.000	0.000	0.000
126	A	121	SER	0	-0.067	-0.026	11.574	0.122	0.122	0.000	0.000	0.000	0.000
127	A	122	PRO	0	0.008	-0.021	12.014	0.034	0.034	0.000	0.000	0.000	0.000
128	A	123	SER	0	-0.033	0.017	11.281	-0.036	-0.036	0.000	0.000	0.000	0.000
129	A	124	GLY	0	0.038	0.007	12.947	-0.055	-0.055	0.000	0.000	0.000	0.000
130	A	125	VAL	0	-0.030	-0.016	13.438	0.132	0.132	0.000	0.000	0.000	0.000
131	A	126	TYR	0	-0.001	0.000	8.070	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	127	GLN	0	0.022	0.048	14.400	0.050	0.050	0.000	0.000	0.000	0.000
133	A	128	CYS	0	-0.023	0.002	11.458	0.162	0.162	0.000	0.000	0.000	0.000
134	A	129	ALA	0	0.028	0.013	14.127	-0.170	-0.170	0.000	0.000	0.000	0.000
135	A	130	MET	0	0.009	0.039	12.900	0.248	0.248	0.000	0.000	0.000	0.000
136	A	131	ARG	1	0.739	0.850	13.701	-1.054	-1.054	0.000	0.000	0.000	0.000
137	A	132	PRO	0	0.036	0.028	16.142	0.016	0.016	0.000	0.000	0.000	0.000
138	A	133	ASN	0	-0.004	0.029	14.528	0.090	0.090	0.000	0.000	0.000	0.000
139	A	134	PHE	0	-0.007	-0.015	14.120	0.017	0.017	0.000	0.000	0.000	0.000
140	A	135	THR	0	0.014	0.011	10.324	0.169	0.169	0.000	0.000	0.000	0.000
141	A	136	ILE	0	0.001	-0.010	8.093	-0.392	-0.392	0.000	0.000	0.000	0.000
142	A	137	LYS	1	0.913	0.953	8.822	-0.323	-0.323	0.000	0.000	0.000	0.000
143	A	138	GLY	0	0.043	0.020	7.545	-0.479	-0.479	0.000	0.000	0.000	0.000
144	A	139	SER	0	0.015	0.002	6.623	-0.584	-0.584	0.000	0.000	0.000	0.000
152	A	147	SER	0	-0.065	-0.016	6.418	0.052	0.052	0.000	0.000	0.000	0.000
153	A	148	VAL	0	0.017	-0.001	8.453	0.307	0.307	0.000	0.000	0.000	0.000
154	A	149	GLY	0	-0.036	-0.033	11.500	0.139	0.139	0.000	0.000	0.000	0.000
155	A	150	PHE	0	-0.027	-0.031	13.571	-0.181	-0.181	0.000	0.000	0.000	0.000
156	A	151	ASN	0	0.033	0.020	17.295	0.044	0.044	0.000	0.000	0.000	0.000
157	A	152	ILE	0	-0.008	-0.002	20.682	-0.035	-0.035	0.000	0.000	0.000	0.000
158	A	153	ASP	-1	-0.815	-0.806	23.842	0.358	0.358	0.000	0.000	0.000	0.000
159	A	154	TYR	0	-0.063	-0.020	27.361	-0.020	-0.020	0.000	0.000	0.000	0.000
160	A	155	ASP	-1	-0.853	-0.934	28.168	0.185	0.185	0.000	0.000	0.000	0.000
161	A	156	CYS	0	-0.027	-0.001	25.257	-0.016	-0.016	0.000	0.000	0.000	0.000
162	A	157	VAL	0	-0.012	0.001	19.614	0.026	0.026	0.000	0.000	0.000	0.000
163	A	158	SER	0	-0.011	-0.005	21.429	-0.041	-0.041	0.000	0.000	0.000	0.000
164	A	159	PHE	0	0.031	0.001	16.103	0.069	0.069	0.000	0.000	0.000	0.000
165	A	160	CYS	0	0.023	0.014	15.359	-0.060	-0.060	0.000	0.000	0.000	0.000
166	A	161	TYR	0	-0.033	-0.001	6.467	-0.499	-0.499	0.000	0.000	0.000	0.000
167	A	162	MET	0	0.014	0.036	8.449	-0.162	-0.162	0.000	0.000	0.000	0.000
173	A	168	PRO	0	0.014	0.004	4.971	-1.018	-1.018	0.000	0.000	0.000	0.000
174	A	169	THR	0	-0.048	-0.039	5.917	-0.129	-0.129	0.000	0.000	0.000	0.000
175	A	170	GLY	0	0.013	0.024	5.868	-0.061	-0.061	0.000	0.000	0.000	0.000
176	A	171	VAL	0	-0.031	0.009	6.660	0.772	0.772	0.000	0.000	0.000	0.000
178	A	173	ALA	0	0.034	0.009	5.725	-2.033	-2.033	0.000	0.000	0.000	0.000
179	A	174	GLY	0	0.028	-0.007	6.436	0.811	0.811	0.000	0.000	0.000	0.000
180	A	175	THR	0	0.000	0.010	7.990	-0.312	-0.312	0.000	0.000	0.000	0.000
181	A	176	ASP	-1	-0.711	-0.823	10.538	0.528	0.528	0.000	0.000	0.000	0.000
182	A	177	LEU	0	-0.015	-0.017	12.919	-0.065	-0.065	0.000	0.000	0.000	0.000
183	A	178	GLU	-1	-0.851	-0.882	15.193	0.098	0.098	0.000	0.000	0.000	0.000
184	A	179	GLY	0	0.017	0.009	11.286	-0.073	-0.073	0.000	0.000	0.000	0.000
185	A	180	ASN	0	-0.013	-0.019	11.023	-0.140	-0.140	0.000	0.000	0.000	0.000
187	A	182	TYR	0	-0.076	-0.026	10.621	-0.153	-0.153	0.000	0.000	0.000	0.000
188	A	183	GLY	0	0.071	0.013	11.518	0.201	0.201	0.000	0.000	0.000	0.000
189	A	184	PRO	0	-0.028	0.001	12.104	-0.071	-0.071	0.000	0.000	0.000	0.000
190	A	185	PHE	0	-0.021	-0.004	7.190	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	186	VAL	0	0.020	0.008	5.483	-0.120	-0.120	0.000	0.000	0.000	0.000
196	A	191	ALA	0	0.057	0.032	6.049	0.228	0.228	0.000	0.000	0.000	0.000
198	A	193	ALA	0	0.021	0.019	8.595	0.112	0.112	0.000	0.000	0.000	0.000
199	A	194	ALA	0	0.004	0.008	11.376	0.046	0.046	0.000	0.000	0.000	0.000
200	A	195	GLY	0	0.007	0.000	13.149	-0.135	-0.135	0.000	0.000	0.000	0.000
201	A	196	THR	0	-0.024	-0.021	16.450	0.070	0.070	0.000	0.000	0.000	0.000
202	A	197	ASP	-1	-0.755	-0.837	16.924	0.815	0.815	0.000	0.000	0.000	0.000
203	A	198	THR	0	-0.034	-0.041	18.823	-0.053	-0.053	0.000	0.000	0.000	0.000
204	A	199	THR	0	-0.035	-0.031	20.520	0.078	0.078	0.000	0.000	0.000	0.000
205	A	200	ILE	0	-0.050	-0.018	18.847	-0.038	-0.038	0.000	0.000	0.000	0.000
206	A	201	THR	0	0.000	-0.038	23.252	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	202	VAL	0	0.022	0.003	25.945	-0.014	-0.014	0.000	0.000	0.000	0.000
208	A	203	ASN	0	-0.005	-0.005	21.463	-0.058	-0.058	0.000	0.000	0.000	0.000
209	A	204	VAL	0	-0.002	0.014	25.037	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	205	LEU	0	-0.004	-0.002	26.832	-0.021	-0.021	0.000	0.000	0.000	0.000
211	A	206	ALA	0	0.011	0.012	27.313	-0.019	-0.019	0.000	0.000	0.000	0.000
212	A	207	TRP	0	-0.027	-0.022	25.996	-0.018	-0.018	0.000	0.000	0.000	0.000
213	A	208	LEU	0	0.024	0.009	28.183	-0.018	-0.018	0.000	0.000	0.000	0.000
214	A	209	TYR	0	-0.011	-0.029	31.406	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	210	ALA	0	0.028	0.016	29.570	-0.014	-0.014	0.000	0.000	0.000	0.000
216	A	211	ALA	0	-0.013	-0.005	31.506	-0.013	-0.013	0.000	0.000	0.000	0.000
217	A	212	VAL	0	0.011	0.012	32.789	-0.015	-0.015	0.000	0.000	0.000	0.000
218	A	213	ILE	0	-0.016	0.011	33.594	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	214	ASN	0	-0.070	-0.006	31.880	-0.019	-0.019	0.000	0.000	0.000	0.000
220	A	215	GLY	0	0.016	0.015	35.473	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	216	ASP	-1	-0.832	-0.921	34.776	0.151	0.151	0.000	0.000	0.000	0.000
222	A	217	ARG	1	0.921	0.954	36.470	-0.126	-0.126	0.000	0.000	0.000	0.000
223	A	218	TRP	0	-0.065	-0.026	33.084	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	219	PHE	0	0.019	0.014	34.456	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	220	LEU	0	-0.011	0.017	37.326	0.003	0.003	0.000	0.000	0.000	0.000
226	A	221	ASN	0	-0.003	0.001	39.680	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	222	ARG	1	0.935	0.947	42.408	-0.099	-0.099	0.000	0.000	0.000	0.000
228	A	223	PHE	0	-0.032	-0.001	41.985	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	224	THR	0	0.030	0.038	43.159	0.005	0.005	0.000	0.000	0.000	0.000
230	A	225	THR	0	0.006	-0.007	38.631	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	226	THR	0	0.037	0.034	41.972	0.004	0.004	0.000	0.000	0.000	0.000
232	A	227	LEU	0	0.026	0.007	35.288	0.006	0.006	0.000	0.000	0.000	0.000
233	A	228	ASN	0	-0.020	-0.009	37.321	0.012	0.012	0.000	0.000	0.000	0.000
234	A	229	ASP	-1	-0.783	-0.891	38.130	0.122	0.122	0.000	0.000	0.000	0.000
235	A	230	PHE	0	-0.042	-0.019	31.633	0.003	0.003	0.000	0.000	0.000	0.000
236	A	231	ASN	0	0.035	0.006	33.040	0.023	0.023	0.000	0.000	0.000	0.000
237	A	232	LEU	0	-0.019	0.010	33.673	0.007	0.007	0.000	0.000	0.000	0.000
238	A	233	VAL	0	-0.025	-0.010	34.291	0.001	0.001	0.000	0.000	0.000	0.000
239	A	234	ALA	0	0.014	0.001	30.354	0.006	0.006	0.000	0.000	0.000	0.000
240	A	235	MET	0	0.018	0.005	29.861	0.011	0.011	0.000	0.000	0.000	0.000
241	A	236	LYS	1	0.947	0.990	29.820	-0.125	-0.125	0.000	0.000	0.000	0.000
242	A	237	TYR	0	-0.051	-0.042	29.198	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	238	ASN	0	-0.007	0.008	24.482	0.024	0.024	0.000	0.000	0.000	0.000
244	A	239	TYR	0	0.027	0.028	24.878	0.043	0.043	0.000	0.000	0.000	0.000
245	A	240	GLU	-1	-0.766	-0.800	23.620	0.373	0.373	0.000	0.000	0.000	0.000
246	A	241	PRO	0	0.015	0.041	26.547	-0.014	-0.014	0.000	0.000	0.000	0.000
247	A	242	LEU	0	-0.019	-0.008	29.083	0.025	0.025	0.000	0.000	0.000	0.000
248	A	243	THR	0	0.030	-0.013	30.450	-0.023	-0.023	0.000	0.000	0.000	0.000
249	A	244	GLN	0	0.056	0.031	33.023	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	245	ASP	-1	-0.851	-0.900	32.230	0.222	0.222	0.000	0.000	0.000	0.000
251	A	246	HIS	0	-0.043	-0.020	27.235	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	247	VAL	0	-0.046	-0.023	31.722	0.001	0.001	0.000	0.000	0.000	0.000
253	A	248	ASP	-1	-0.812	-0.874	35.054	0.174	0.174	0.000	0.000	0.000	0.000
254	A	249	ILE	0	-0.040	-0.005	29.390	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	250	LEU	0	-0.002	-0.007	30.585	0.007	0.007	0.000	0.000	0.000	0.000
256	A	251	GLY	0	0.007	0.016	33.732	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	252	PRO	0	-0.021	-0.009	34.846	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	253	LEU	0	0.042	0.030	30.934	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	254	SER	0	-0.039	-0.015	35.635	-0.011	-0.011	0.000	0.000	0.000	0.000
260	A	255	ALA	0	0.003	-0.006	38.329	-0.010	-0.010	0.000	0.000	0.000	0.000
261	A	256	GLN	0	-0.034	-0.023	35.644	-0.011	-0.011	0.000	0.000	0.000	0.000
262	A	257	THR	0	-0.008	-0.008	36.854	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	258	GLY	0	0.025	0.021	40.039	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	259	ILE	0	-0.043	-0.004	38.598	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	260	ALA	0	0.013	0.032	39.506	0.010	0.010	0.000	0.000	0.000	0.000
266	A	261	VAL	0	0.051	0.007	35.368	0.003	0.003	0.000	0.000	0.000	0.000
267	A	262	LEU	0	-0.029	-0.024	37.151	0.007	0.007	0.000	0.000	0.000	0.000
268	A	263	ASP	-1	-0.783	-0.850	39.309	0.128	0.128	0.000	0.000	0.000	0.000
269	A	264	MET	0	-0.005	0.014	34.238	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	265	CYS	0	-0.053	-0.012	34.907	0.009	0.009	0.000	0.000	0.000	0.000
271	A	266	ALA	0	0.015	0.012	35.986	0.001	0.001	0.000	0.000	0.000	0.000
272	A	267	SER	0	-0.022	-0.007	36.365	0.000	0.000	0.000	0.000	0.000	0.000
273	A	268	LEU	0	0.058	0.008	29.919	0.000	0.000	0.000	0.000	0.000	0.000
274	A	269	LYS	1	0.866	0.928	33.568	-0.138	-0.138	0.000	0.000	0.000	0.000
275	A	270	GLU	-1	-0.860	-0.929	35.559	0.122	0.122	0.000	0.000	0.000	0.000
276	A	271	LEU	0	-0.030	-0.005	31.998	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	272	LEU	0	-0.045	-0.006	29.219	0.000	0.000	0.000	0.000	0.000	0.000
278	A	273	GLN	0	-0.051	-0.020	32.544	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	274	ASN	0	-0.024	-0.015	35.709	-0.011	-0.011	0.000	0.000	0.000	0.000
280	A	275	GLY	0	-0.006	0.008	32.111	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	276	MET	0	-0.021	-0.016	28.811	0.000	0.000	0.000	0.000	0.000	0.000
282	A	277	ASN	0	0.041	0.061	32.943	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	278	GLY	0	-0.020	-0.004	32.088	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	279	ARG	1	0.898	0.975	33.002	-0.132	-0.132	0.000	0.000	0.000	0.000
285	A	280	THR	0	0.042	0.029	29.092	0.007	0.007	0.000	0.000	0.000	0.000
286	A	281	ILE	0	0.012	0.017	29.362	-0.014	-0.014	0.000	0.000	0.000	0.000
287	A	282	LEU	0	0.012	0.025	28.171	0.018	0.018	0.000	0.000	0.000	0.000
288	A	283	GLY	0	-0.006	-0.002	27.312	0.021	0.021	0.000	0.000	0.000	0.000
289	A	284	SER	0	-0.073	-0.025	23.744	-0.011	-0.011	0.000	0.000	0.000	0.000
290	A	285	ALA	0	0.021	-0.012	25.349	-0.016	-0.016	0.000	0.000	0.000	0.000
291	A	286	LEU	0	-0.050	-0.024	21.087	-0.014	-0.014	0.000	0.000	0.000	0.000
292	A	287	LEU	0	0.001	-0.014	25.078	0.003	0.003	0.000	0.000	0.000	0.000
293	A	288	GLU	-1	-0.799	-0.842	21.157	0.503	0.503	0.000	0.000	0.000	0.000
294	A	289	ASP	-1	-0.758	-0.856	19.953	0.599	0.599	0.000	0.000	0.000	0.000
295	A	290	GLU	-1	-0.727	-0.835	15.573	1.190	1.190	0.000	0.000	0.000	0.000
296	A	291	PHE	0	-0.017	0.016	19.852	0.049	0.049	0.000	0.000	0.000	0.000
297	A	292	THR	0	0.018	0.022	22.098	-0.051	-0.051	0.000	0.000	0.000	0.000
298	A	293	PRO	0	0.034	-0.007	24.593	-0.016	-0.016	0.000	0.000	0.000	0.000
299	A	294	PHE	0	-0.013	0.009	25.238	-0.024	-0.024	0.000	0.000	0.000	0.000
300	A	295	ASP	-1	-0.750	-0.853	22.235	0.535	0.535	0.000	0.000	0.000	0.000
301	A	296	VAL	0	0.028	0.007	25.525	-0.016	-0.016	0.000	0.000	0.000	0.000
302	A	297	VAL	0	0.013	0.006	28.321	-0.019	-0.019	0.000	0.000	0.000	0.000
303	A	298	ARG	1	0.865	0.939	22.152	-0.457	-0.457	0.000	0.000	0.000	0.000
304	A	299	GLN	0	-0.046	-0.037	24.247	-0.043	-0.043	0.000	0.000	0.000	0.000
305	A	300	CYS	0	-0.062	-0.016	29.248	-0.018	-0.018	0.000	0.000	0.000	0.000
306	A	301	SER	0	-0.001	-0.004	32.527	-0.015	-0.015	0.000	0.000	0.000	0.000
307	A	302	GLY	0	-0.054	-0.013	32.475	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	501	HOH	0	0.045	-0.037	23.873	0.014	0.014	0.000	0.000	0.000	0.000
310	A	502	HOH	0	-0.094	-0.107	11.945	-0.008	-0.008	0.000	0.000	0.000	0.000
311	A	503	HOH	0	-0.026	-0.060	33.970	0.002	0.002	0.000	0.000	0.000	0.000
312	A	504	HOH	0	-0.057	-0.069	8.542	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	505	HOH	0	0.013	-0.030	21.208	-0.023	-0.023	0.000	0.000	0.000	0.000
314	A	506	HOH	0	-0.031	-0.023	13.090	0.014	0.014	0.000	0.000	0.000	0.000
315	A	507	HOH	0	0.034	0.036	26.388	0.008	0.008	0.000	0.000	0.000	0.000
316	A	508	HOH	0	-0.012	-0.007	22.433	-0.011	-0.011	0.000	0.000	0.000	0.000
317	A	509	HOH	0	0.014	-0.011	43.504	0.003	0.003	0.000	0.000	0.000	0.000
318	A	510	HOH	0	-0.017	-0.009	16.981	-0.011	-0.011	0.000	0.000	0.000	0.000
319	A	511	HOH	0	-0.092	-0.078	25.029	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	512	HOH	0	0.021	-0.002	20.115	0.019	0.019	0.000	0.000	0.000	0.000
321	A	513	HOH	0	-0.043	-0.038	42.722	0.001	0.001	0.000	0.000	0.000	0.000
322	A	514	HOH	0	-0.029	-0.033	18.298	0.041	0.041	0.000	0.000	0.000	0.000
323	A	515	HOH	0	-0.031	-0.030	12.344	0.013	0.013	0.000	0.000	0.000	0.000
324	A	516	HOH	0	-0.093	-0.096	35.429	0.000	0.000	0.000	0.000	0.000	0.000
326	A	518	HOH	0	-0.043	-0.038	9.721	0.063	0.063	0.000	0.000	0.000	0.000
327	A	519	HOH	0	-0.024	-0.039	39.795	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	520	HOH	0	-0.005	-0.023	20.721	-0.005	-0.005	0.000	0.000	0.000	0.000
329	A	521	HOH	0	-0.021	-0.025	17.922	-0.012	-0.012	0.000	0.000	0.000	0.000
330	A	522	HOH	0	-0.017	-0.035	38.421	0.000	0.000	0.000	0.000	0.000	0.000
331	A	523	HOH	0	-0.038	-0.041	20.253	0.009	0.009	0.000	0.000	0.000	0.000
332	A	524	HOH	0	0.005	0.028	7.864	-0.085	-0.085	0.000	0.000	0.000	0.000
333	A	525	HOH	0	-0.013	-0.024	29.510	0.004	0.004	0.000	0.000	0.000	0.000
334	A	526	HOH	0	-0.021	-0.031	9.970	0.029	0.029	0.000	0.000	0.000	0.000
335	A	527	HOH	0	-0.013	-0.011	10.005	0.042	0.042	0.000	0.000	0.000	0.000
336	A	528	HOH	0	0.060	0.030	25.180	-0.012	-0.012	0.000	0.000	0.000	0.000
338	A	530	HOH	0	-0.059	-0.054	38.385	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	531	HOH	0	-0.037	-0.044	13.218	0.119	0.119	0.000	0.000	0.000	0.000
340	A	532	HOH	0	0.011	-0.035	24.560	0.001	0.001	0.000	0.000	0.000	0.000
341	A	533	HOH	0	-0.047	-0.042	12.769	-0.041	-0.041	0.000	0.000	0.000	0.000
342	A	534	HOH	0	-0.011	-0.045	17.194	0.009	0.009	0.000	0.000	0.000	0.000
343	A	535	HOH	0	-0.079	-0.064	24.921	0.000	0.000	0.000	0.000	0.000	0.000
344	A	536	HOH	0	-0.023	-0.017	17.037	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	538	HOH	0	-0.014	-0.021	15.124	0.060	0.060	0.000	0.000	0.000	0.000
347	A	539	HOH	0	-0.012	-0.006	9.802	0.011	0.011	0.000	0.000	0.000	0.000
348	A	540	HOH	0	-0.045	-0.040	25.473	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	541	HOH	0	-0.023	-0.026	27.195	0.001	0.001	0.000	0.000	0.000	0.000
350	A	542	HOH	0	0.016	0.026	19.531	0.036	0.036	0.000	0.000	0.000	0.000
351	A	543	HOH	0	-0.052	-0.041	20.138	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	544	HOH	0	0.003	-0.001	5.934	0.372	0.372	0.000	0.000	0.000	0.000
353	A	545	HOH	0	-0.035	-0.034	25.277	-0.015	-0.015	0.000	0.000	0.000	0.000
354	A	546	HOH	0	-0.003	0.018	24.396	0.017	0.017	0.000	0.000	0.000	0.000
355	A	547	HOH	0	-0.047	-0.042	17.022	-0.006	-0.006	0.000	0.000	0.000	0.000
356	A	548	HOH	0	-0.019	-0.022	9.436	0.021	0.021	0.000	0.000	0.000	0.000
357	A	549	HOH	0	-0.009	0.000	26.858	-0.013	-0.013	0.000	0.000	0.000	0.000
358	A	550	HOH	0	0.048	0.053	29.011	-0.011	-0.011	0.000	0.000	0.000	0.000
359	A	551	HOH	0	-0.041	-0.034	10.745	-0.008	-0.008	0.000	0.000	0.000	0.000
360	A	552	HOH	0	-0.031	-0.034	43.267	0.001	0.001	0.000	0.000	0.000	0.000
361	A	553	HOH	0	0.009	-0.007	31.702	0.006	0.006	0.000	0.000	0.000	0.000
362	A	554	HOH	0	-0.058	-0.065	23.609	-0.007	-0.007	0.000	0.000	0.000	0.000
363	A	555	HOH	0	0.039	0.041	33.702	0.001	0.001	0.000	0.000	0.000	0.000
364	A	556	HOH	0	-0.037	-0.032	38.660	0.001	0.001	0.000	0.000	0.000	0.000
365	A	557	HOH	0	-0.028	-0.025	25.430	0.006	0.006	0.000	0.000	0.000	0.000
366	A	558	HOH	0	-0.013	-0.025	12.623	-0.039	-0.039	0.000	0.000	0.000	0.000
367	A	559	HOH	0	0.032	0.016	33.456	-0.004	-0.004	0.000	0.000	0.000	0.000
368	A	560	HOH	0	0.010	0.018	23.212	0.004	0.004	0.000	0.000	0.000	0.000
369	A	561	HOH	0	-0.054	-0.043	17.366	0.006	0.006	0.000	0.000	0.000	0.000
370	A	562	HOH	0	-0.004	-0.017	43.035	0.002	0.002	0.000	0.000	0.000	0.000
371	A	563	HOH	0	-0.015	-0.009	26.630	0.007	0.007	0.000	0.000	0.000	0.000
372	A	564	HOH	0	-0.020	-0.022	39.310	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	565	HOH	0	0.000	-0.012	20.663	-0.013	-0.013	0.000	0.000	0.000	0.000
374	A	566	HOH	0	-0.002	-0.005	13.136	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	567	HOH	0	-0.033	-0.030	15.842	0.006	0.006	0.000	0.000	0.000	0.000
376	A	568	HOH	0	-0.015	-0.019	26.764	-0.009	-0.009	0.000	0.000	0.000	0.000
378	A	570	HOH	0	-0.035	-0.025	6.018	0.015	0.015	0.000	0.000	0.000	0.000
379	A	571	HOH	0	-0.035	-0.025	23.743	-0.008	-0.008	0.000	0.000	0.000	0.000
380	A	572	HOH	0	0.001	0.014	10.919	-0.014	-0.014	0.000	0.000	0.000	0.000
381	A	573	HOH	0	0.030	0.016	5.113	-0.323	-0.323	0.000	0.000	0.000	0.000
382	A	574	HOH	0	-0.022	-0.010	21.375	-0.005	-0.005	0.000	0.000	0.000	0.000
383	A	575	HOH	0	-0.056	-0.037	33.758	-0.005	-0.005	0.000	0.000	0.000	0.000
384	A	576	HOH	0	-0.010	-0.017	8.889	0.023	0.023	0.000	0.000	0.000	0.000
385	A	577	HOH	0	-0.009	-0.013	5.207	0.152	0.152	0.000	0.000	0.000	0.000
386	A	578	HOH	0	0.009	-0.023	17.710	0.000	0.000	0.000	0.000	0.000	0.000
387	A	579	HOH	0	0.012	0.015	21.222	0.003	0.003	0.000	0.000	0.000	0.000
388	A	580	HOH	0	0.012	0.018	36.932	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	581	HOH	0	-0.011	-0.013	10.673	0.192	0.192	0.000	0.000	0.000	0.000
390	A	582	HOH	0	0.030	0.033	11.407	-0.009	-0.009	0.000	0.000	0.000	0.000
391	A	583	HOH	0	-0.045	-0.037	28.570	0.000	0.000	0.000	0.000	0.000	0.000
392	A	584	HOH	0	-0.003	0.008	16.066	0.003	0.003	0.000	0.000	0.000	0.000
393	A	585	HOH	0	-0.013	-0.003	10.198	-0.026	-0.026	0.000	0.000	0.000	0.000
394	A	586	HOH	0	-0.008	-0.021	11.539	0.019	0.019	0.000	0.000	0.000	0.000
395	A	587	HOH	0	-0.009	-0.015	14.908	-0.013	-0.013	0.000	0.000	0.000	0.000
397	A	589	HOH	0	0.010	-0.005	8.775	-0.119	-0.119	0.000	0.000	0.000	0.000
398	A	590	HOH	0	-0.025	-0.013	12.026	0.019	0.019	0.000	0.000	0.000	0.000
399	A	591	HOH	0	-0.023	-0.020	18.598	0.000	0.000	0.000	0.000	0.000	0.000
400	A	592	HOH	0	-0.028	-0.022	20.610	-0.013	-0.013	0.000	0.000	0.000	0.000
401	A	593	HOH	0	0.024	0.017	11.963	-0.026	-0.026	0.000	0.000	0.000	0.000
402	A	594	HOH	0	0.022	0.022	37.241	0.003	0.003	0.000	0.000	0.000	0.000
403	A	595	HOH	0	-0.054	-0.041	8.762	-0.035	-0.035	0.000	0.000	0.000	0.000
404	A	596	HOH	0	-0.013	0.005	10.272	0.011	0.011	0.000	0.000	0.000	0.000
405	A	597	HOH	0	-0.005	0.027	26.382	0.008	0.008	0.000	0.000	0.000	0.000
406	A	598	HOH	0	0.014	0.006	19.058	-0.006	-0.006	0.000	0.000	0.000	0.000
407	A	599	HOH	0	0.004	-0.007	23.907	0.020	0.020	0.000	0.000	0.000	0.000
408	A	600	HOH	0	0.018	0.018	26.947	-0.007	-0.007	0.000	0.000	0.000	0.000
409	A	601	HOH	0	-0.013	-0.006	30.234	0.003	0.003	0.000	0.000	0.000	0.000
410	A	602	HOH	0	0.035	0.017	9.011	-0.034	-0.034	0.000	0.000	0.000	0.000
412	A	604	HOH	0	-0.040	-0.028	24.308	-0.014	-0.014	0.000	0.000	0.000	0.000
413	A	605	HOH	0	0.023	0.022	19.067	-0.005	-0.005	0.000	0.000	0.000	0.000
414	A	606	HOH	0	-0.029	-0.020	28.627	-0.006	-0.006	0.000	0.000	0.000	0.000
415	A	607	HOH	0	0.002	0.000	26.353	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	608	HOH	0	-0.050	-0.026	43.220	0.000	0.000	0.000	0.000	0.000	0.000
417	A	609	HOH	0	0.003	0.013	17.411	0.017	0.017	0.000	0.000	0.000	0.000
418	A	610	HOH	0	0.027	0.046	37.664	-0.004	-0.004	0.000	0.000	0.000	0.000
419	A	611	HOH	0	-0.023	-0.008	24.125	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	612	HOH	0	0.031	0.020	17.893	0.028	0.028	0.000	0.000	0.000	0.000
421	A	613	HOH	0	0.019	0.016	43.810	0.001	0.001	0.000	0.000	0.000	0.000
422	A	614	HOH	0	0.019	0.013	18.421	0.008	0.008	0.000	0.000	0.000	0.000
423	A	615	HOH	0	0.028	0.026	17.422	0.004	0.004	0.000	0.000	0.000	0.000
424	A	616	HOH	0	0.038	0.025	40.147	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	617	HOH	0	-0.011	-0.035	9.864	-0.008	-0.008	0.000	0.000	0.000	0.000
426	A	618	HOH	0	-0.010	-0.011	40.989	0.001	0.001	0.000	0.000	0.000	0.000
427	A	619	HOH	0	0.016	0.002	12.809	-0.060	-0.060	0.000	0.000	0.000	0.000
428	A	620	HOH	0	-0.033	-0.019	13.227	-0.021	-0.021	0.000	0.000	0.000	0.000
429	A	621	HOH	0	0.007	0.007	25.147	-0.011	-0.011	0.000	0.000	0.000	0.000
430	A	622	HOH	0	0.027	0.018	24.480	0.002	0.002	0.000	0.000	0.000	0.000
431	A	623	HOH	0	-0.032	-0.039	25.287	-0.004	-0.004	0.000	0.000	0.000	0.000
432	A	624	HOH	0	0.033	0.033	42.954	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	625	HOH	0	-0.010	-0.009	10.682	0.048	0.048	0.000	0.000	0.000	0.000
434	A	626	HOH	0	-0.016	-0.049	25.737	0.002	0.002	0.000	0.000	0.000	0.000
435	A	627	HOH	0	-0.015	-0.011	39.601	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	628	HOH	0	-0.017	-0.008	11.184	0.023	0.023	0.000	0.000	0.000	0.000
437	A	629	HOH	0	-0.030	-0.016	35.163	-0.003	-0.003	0.000	0.000	0.000	0.000
438	A	630	HOH	0	-0.014	-0.014	11.315	0.071	0.071	0.000	0.000	0.000	0.000
439	A	631	HOH	0	0.023	0.021	15.542	0.006	0.006	0.000	0.000	0.000	0.000
440	A	632	HOH	0	-0.018	-0.032	16.739	0.006	0.006	0.000	0.000	0.000	0.000
441	A	633	HOH	0	-0.003	0.003	43.482	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	634	HOH	0	-0.033	-0.028	7.286	0.013	0.013	0.000	0.000	0.000	0.000
443	A	635	HOH	0	-0.004	-0.004	27.576	0.001	0.001	0.000	0.000	0.000	0.000
444	A	636	HOH	0	0.035	0.022	23.955	0.011	0.011	0.000	0.000	0.000	0.000
445	A	637	HOH	0	0.013	0.009	39.917	0.001	0.001	0.000	0.000	0.000	0.000
446	A	638	HOH	0	0.055	0.032	35.509	0.003	0.003	0.000	0.000	0.000	0.000
447	A	639	HOH	0	0.006	0.011	8.314	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	640	HOH	0	0.001	-0.007	32.261	-0.006	-0.006	0.000	0.000	0.000	0.000
449	A	641	HOH	0	0.018	-0.012	10.075	-0.013	-0.013	0.000	0.000	0.000	0.000
450	A	642	HOH	0	0.017	0.011	8.791	0.029	0.029	0.000	0.000	0.000	0.000
451	A	643	HOH	0	-0.021	-0.019	34.673	-0.004	-0.004	0.000	0.000	0.000	0.000
452	A	644	HOH	0	0.017	0.015	41.478	0.000	0.000	0.000	0.000	0.000	0.000
453	A	645	HOH	0	-0.051	-0.028	41.224	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	646	HOH	0	0.003	0.006	15.177	-0.014	-0.014	0.000	0.000	0.000	0.000
455	A	647	HOH	0	-0.016	-0.005	15.864	0.008	0.008	0.000	0.000	0.000	0.000
456	A	648	HOH	0	0.030	0.022	15.907	0.040	0.040	0.000	0.000	0.000	0.000
457	A	649	HOH	0	0.013	-0.008	12.435	-0.026	-0.026	0.000	0.000	0.000	0.000
458	A	650	HOH	0	0.012	0.011	22.517	0.019	0.019	0.000	0.000	0.000	0.000
459	A	651	HOH	0	0.064	0.044	20.740	0.003	0.003	0.000	0.000	0.000	0.000
460	A	652	HOH	0	0.012	0.026	16.161	-0.021	-0.021	0.000	0.000	0.000	0.000
461	A	653	HOH	0	-0.015	-0.011	19.748	0.031	0.031	0.000	0.000	0.000	0.000
462	A	654	HOH	0	-0.017	-0.014	32.739	0.006	0.006	0.000	0.000	0.000	0.000
463	A	655	HOH	0	0.078	0.062	44.910	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	656	HOH	0	0.039	0.023	16.634	0.031	0.031	0.000	0.000	0.000	0.000
465	A	657	HOH	0	-0.034	-0.020	21.429	0.001	0.001	0.000	0.000	0.000	0.000
466	A	658	HOH	0	0.021	0.015	22.824	-0.014	-0.014	0.000	0.000	0.000	0.000
467	A	659	HOH	0	-0.031	-0.016	41.632	0.000	0.000	0.000	0.000	0.000	0.000
468	A	660	HOH	0	0.004	0.006	25.788	0.006	0.006	0.000	0.000	0.000	0.000
469	A	661	HOH	0	-0.032	-0.017	5.228	0.257	0.257	0.000	0.000	0.000	0.000
470	A	662	HOH	0	-0.029	-0.020	27.890	0.001	0.001	0.000	0.000	0.000	0.000
471	A	663	HOH	0	-0.039	-0.020	19.516	0.003	0.003	0.000	0.000	0.000	0.000
472	A	664	HOH	0	-0.043	-0.030	7.279	-0.082	-0.082	0.000	0.000	0.000	0.000
473	A	665	HOH	0	-0.021	-0.014	25.804	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	666	HOH	0	-0.026	-0.017	7.220	0.068	0.068	0.000	0.000	0.000	0.000
475	A	667	HOH	0	0.019	-0.007	11.385	-0.005	-0.005	0.000	0.000	0.000	0.000
476	A	668	HOH	0	0.013	-0.001	42.040	0.001	0.001	0.000	0.000	0.000	0.000
477	A	669	HOH	0	-0.032	-0.020	7.684	-0.131	-0.131	0.000	0.000	0.000	0.000
478	A	670	HOH	0	-0.012	-0.018	39.125	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	671	HOH	0	-0.013	-0.008	17.701	0.013	0.013	0.000	0.000	0.000	0.000
480	A	672	HOH	0	0.037	0.031	19.767	0.006	0.006	0.000	0.000	0.000	0.000
481	A	673	HOH	0	0.017	0.010	5.136	-0.358	-0.358	0.000	0.000	0.000	0.000
482	A	674	HOH	0	-0.001	-0.006	22.527	-0.003	-0.003	0.000	0.000	0.000	0.000
483	A	675	HOH	0	0.013	0.003	23.722	-0.004	-0.004	0.000	0.000	0.000	0.000
484	A	676	HOH	0	0.005	0.023	21.481	0.011	0.011	0.000	0.000	0.000	0.000
485	A	677	HOH	0	0.027	0.024	27.065	0.013	0.013	0.000	0.000	0.000	0.000
486	A	678	HOH	0	0.037	0.027	36.374	-0.002	-0.002	0.000	0.000	0.000	0.000
487	A	679	HOH	0	0.008	0.007	26.284	0.006	0.006	0.000	0.000	0.000	0.000
488	A	680	HOH	0	0.018	0.005	40.996	0.004	0.004	0.000	0.000	0.000	0.000
490	A	682	HOH	0	0.005	0.000	30.531	0.003	0.003	0.000	0.000	0.000	0.000
491	A	683	HOH	0	-0.001	-0.018	18.346	0.001	0.001	0.000	0.000	0.000	0.000
492	A	684	HOH	0	-0.039	-0.018	15.495	0.001	0.001	0.000	0.000	0.000	0.000
493	A	685	HOH	0	-0.023	-0.011	29.586	0.006	0.006	0.000	0.000	0.000	0.000
494	A	686	HOH	0	0.033	0.032	38.954	-0.004	-0.004	0.000	0.000	0.000	0.000
496	A	688	HOH	0	-0.014	-0.016	41.160	0.000	0.000	0.000	0.000	0.000	0.000
497	A	689	HOH	0	-0.018	-0.012	38.683	-0.003	-0.003	0.000	0.000	0.000	0.000
498	A	690	HOH	0	-0.004	-0.004	26.984	0.001	0.001	0.000	0.000	0.000	0.000
499	A	691	HOH	0	-0.001	-0.016	21.329	-0.004	-0.004	0.000	0.000	0.000	0.000
500	A	692	HOH	0	-0.014	-0.004	29.950	0.003	0.003	0.000	0.000	0.000	0.000
501	A	693	HOH	0	-0.066	-0.064	19.645	-0.013	-0.013	0.000	0.000	0.000	0.000
502	A	694	HOH	0	-0.010	-0.012	16.314	-0.013	-0.013	0.000	0.000	0.000	0.000
503	A	695	HOH	0	0.014	0.011	24.924	-0.005	-0.005	0.000	0.000	0.000	0.000
504	A	696	HOH	0	-0.060	-0.046	22.564	0.013	0.013	0.000	0.000	0.000	0.000
505	A	697	HOH	0	0.002	0.015	13.374	-0.016	-0.016	0.000	0.000	0.000	0.000
507	A	699	HOH	0	0.024	0.000	21.744	-0.005	-0.005	0.000	0.000	0.000	0.000
508	A	700	HOH	0	-0.042	-0.021	36.123	-0.003	-0.003	0.000	0.000	0.000	0.000
509	A	701	HOH	0	-0.005	-0.005	26.658	0.005	0.005	0.000	0.000	0.000	0.000
510	A	702	HOH	0	-0.013	-0.012	23.468	-0.008	-0.008	0.000	0.000	0.000	0.000
511	A	703	HOH	0	0.004	0.012	39.943	-0.002	-0.002	0.000	0.000	0.000	0.000
513	A	705	HOH	0	0.037	0.022	40.348	0.000	0.000	0.000	0.000	0.000	0.000
514	A	706	HOH	0	0.003	-0.039	33.402	-0.003	-0.003	0.000	0.000	0.000	0.000
515	A	707	HOH	0	0.003	0.003	17.309	0.003	0.003	0.000	0.000	0.000	0.000
516	A	708	HOH	0	-0.020	-0.009	43.725	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	709	HOH	0	-0.012	-0.013	37.708	-0.004	-0.004	0.000	0.000	0.000	0.000
518	A	710	HOH	0	-0.016	-0.032	21.971	0.011	0.011	0.000	0.000	0.000	0.000
519	A	711	HOH	0	0.006	0.003	14.155	0.002	0.002	0.000	0.000	0.000	0.000
520	A	712	HOH	0	0.007	0.002	11.598	-0.017	-0.017	0.000	0.000	0.000	0.000
521	A	713	HOH	0	-0.057	-0.048	22.768	-0.009	-0.009	0.000	0.000	0.000	0.000
522	A	714	HOH	0	-0.020	-0.007	38.740	-0.002	-0.002	0.000	0.000	0.000	0.000
523	A	715	HOH	0	0.021	0.007	24.731	-0.011	-0.011	0.000	0.000	0.000	0.000
524	A	716	HOH	0	0.014	0.005	28.025	-0.009	-0.009	0.000	0.000	0.000	0.000
525	A	717	HOH	0	-0.004	-0.004	13.063	0.008	0.008	0.000	0.000	0.000	0.000
526	A	718	HOH	0	0.005	0.010	21.367	-0.006	-0.006	0.000	0.000	0.000	0.000
527	A	719	HOH	0	0.014	0.010	10.694	0.031	0.031	0.000	0.000	0.000	0.000
528	A	720	HOH	0	0.052	0.057	23.598	-0.012	-0.012	0.000	0.000	0.000	0.000
529	A	721	HOH	0	0.019	0.039	23.687	0.002	0.002	0.000	0.000	0.000	0.000
531	A	723	HOH	0	-0.009	-0.024	43.902	-0.003	-0.003	0.000	0.000	0.000	0.000
532	A	724	HOH	0	0.007	0.008	7.736	-0.039	-0.039	0.000	0.000	0.000	0.000
533	A	725	HOH	0	0.005	0.003	17.478	0.006	0.006	0.000	0.000	0.000	0.000
534	A	726	HOH	0	-0.030	-0.012	20.935	-0.004	-0.004	0.000	0.000	0.000	0.000
535	A	727	HOH	0	0.019	0.005	41.743	0.001	0.001	0.000	0.000	0.000	0.000
536	A	728	HOH	0	0.029	0.033	22.550	-0.005	-0.005	0.000	0.000	0.000	0.000
537	A	729	HOH	0	0.000	0.000	27.897	0.003	0.003	0.000	0.000	0.000	0.000
538	A	730	HOH	0	0.008	0.016	35.884	-0.002	-0.002	0.000	0.000	0.000	0.000
539	A	731	HOH	0	0.014	0.028	31.302	-0.008	-0.008	0.000	0.000	0.000	0.000
540	A	732	HOH	0	-0.040	-0.028	17.901	0.015	0.015	0.000	0.000	0.000	0.000
541	A	733	HOH	0	0.016	0.026	18.541	0.017	0.017	0.000	0.000	0.000	0.000
542	A	734	HOH	0	-0.033	-0.020	24.752	0.006	0.006	0.000	0.000	0.000	0.000
543	A	735	HOH	0	-0.004	-0.005	19.412	0.009	0.009	0.000	0.000	0.000	0.000
544	A	736	HOH	0	0.015	0.010	28.623	0.004	0.004	0.000	0.000	0.000	0.000
545	A	737	HOH	0	-0.009	-0.023	28.435	-0.001	-0.001	0.000	0.000	0.000	0.000
546	A	738	HOH	0	-0.006	0.000	17.105	0.008	0.008	0.000	0.000	0.000	0.000
547	A	739	HOH	0	0.040	0.045	13.529	0.033	0.033	0.000	0.000	0.000	0.000
548	A	740	HOH	0	-0.041	-0.039	42.926	-0.002	-0.002	0.000	0.000	0.000	0.000
549	A	741	HOH	0	-0.008	-0.003	24.693	0.005	0.005	0.000	0.000	0.000	0.000
550	A	742	HOH	0	-0.021	-0.010	30.855	-0.006	-0.006	0.000	0.000	0.000	0.000
551	A	743	HOH	0	0.046	0.040	26.924	-0.009	-0.009	0.000	0.000	0.000	0.000
552	A	744	HOH	0	-0.034	-0.019	28.198	0.000	0.000	0.000	0.000	0.000	0.000
553	A	745	HOH	0	0.041	0.052	33.945	-0.003	-0.003	0.000	0.000	0.000	0.000
554	A	746	HOH	0	-0.019	-0.016	38.612	-0.004	-0.004	0.000	0.000	0.000	0.000
555	A	747	HOH	0	-0.029	-0.053	39.506	-0.002	-0.002	0.000	0.000	0.000	0.000
556	A	748	HOH	0	0.018	0.014	9.839	0.000	0.000	0.000	0.000	0.000	0.000
557	A	749	HOH	0	-0.027	-0.037	25.302	0.011	0.011	0.000	0.000	0.000	0.000
558	A	750	HOH	0	0.061	0.061	23.410	-0.004	-0.004	0.000	0.000	0.000	0.000
559	A	751	HOH	0	0.018	-0.010	22.665	0.001	0.001	0.000	0.000	0.000	0.000
560	A	752	HOH	0	0.007	0.002	15.686	0.036	0.036	0.000	0.000	0.000	0.000
561	A	753	HOH	0	0.014	0.004	9.420	0.056	0.056	0.000	0.000	0.000	0.000
562	A	754	HOH	0	-0.005	-0.005	40.919	-0.003	-0.003	0.000	0.000	0.000	0.000
563	A	755	HOH	0	0.009	-0.001	39.695	-0.001	-0.001	0.000	0.000	0.000	0.000
564	A	756	HOH	0	-0.042	-0.045	18.123	0.011	0.011	0.000	0.000	0.000	0.000
565	A	757	HOH	0	-0.041	-0.052	35.568	0.002	0.002	0.000	0.000	0.000	0.000
566	A	758	HOH	0	0.014	0.010	9.528	-0.054	-0.054	0.000	0.000	0.000	0.000
567	A	759	HOH	0	-0.004	-0.002	17.543	0.024	0.024	0.000	0.000	0.000	0.000
568	A	760	HOH	0	-0.015	-0.021	35.521	-0.004	-0.004	0.000	0.000	0.000	0.000
569	A	761	HOH	0	-0.011	-0.011	9.846	-0.009	-0.009	0.000	0.000	0.000	0.000
570	A	762	HOH	0	-0.014	-0.012	37.045	-0.003	-0.003	0.000	0.000	0.000	0.000
571	A	763	HOH	0	-0.026	-0.017	46.067	-0.001	-0.001	0.000	0.000	0.000	0.000
572	A	764	HOH	0	-0.007	-0.015	44.362	0.001	0.001	0.000	0.000	0.000	0.000
573	A	765	HOH	0	0.029	0.016	43.449	0.003	0.003	0.000	0.000	0.000	0.000
574	A	766	HOH	0	0.032	0.034	12.974	-0.013	-0.013	0.000	0.000	0.000	0.000
575	A	767	HOH	0	-0.041	-0.040	12.225	0.019	0.019	0.000	0.000	0.000	0.000
576	A	768	HOH	0	-0.031	-0.034	13.041	0.012	0.012	0.000	0.000	0.000	0.000
577	A	769	HOH	0	0.019	0.008	29.724	0.011	0.011	0.000	0.000	0.000	0.000
578	A	770	HOH	0	0.021	0.028	28.697	-0.012	-0.012	0.000	0.000	0.000	0.000
579	A	771	HOH	0	0.003	-0.001	46.946	-0.002	-0.002	0.000	0.000	0.000	0.000
580	A	772	HOH	0	-0.009	-0.011	28.128	-0.004	-0.004	0.000	0.000	0.000	0.000
581	A	773	HOH	0	-0.026	-0.026	40.706	-0.001	-0.001	0.000	0.000	0.000	0.000
582	A	774	HOH	0	-0.028	-0.031	24.804	-0.018	-0.018	0.000	0.000	0.000	0.000
583	A	775	HOH	0	-0.044	-0.042	48.854	0.001	0.001	0.000	0.000	0.000	0.000
584	A	776	HOH	0	-0.027	-0.019	28.254	-0.004	-0.004	0.000	0.000	0.000	0.000
585	A	777	HOH	0	-0.044	-0.037	6.071	-0.109	-0.109	0.000	0.000	0.000	0.000
586	A	778	HOH	0	-0.047	-0.025	45.378	-0.002	-0.002	0.000	0.000	0.000	0.000
587	A	779	HOH	0	-0.054	-0.046	25.119	-0.001	-0.001	0.000	0.000	0.000	0.000
588	A	780	HOH	0	-0.033	-0.040	30.923	-0.005	-0.005	0.000	0.000	0.000	0.000
589	A	781	HOH	0	-0.035	-0.032	8.910	-0.019	-0.019	0.000	0.000	0.000	0.000

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