FMO DATABASE

FMODB ID: 53JQZ

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	All crystal waters in PDB.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	589
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603

Total energy (hartree)

FMO2-HF: Electronic energy	-5658266.332407
FMO2-HF: Nuclear repulsion	5513948.684495
FMO2-HF: Total energy	-144317.647913
FMO2-MP2: Total energy	-144719.323931

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.
-127.744277	-103.703998	79.994074	-33.433900	-70.600453	0.048855

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.
-178.244	-154.089	115.219	-51.801	-87.576	-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 : -0.147 / q_NPA : -0.143

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	-0.047	0.006	3.204	-2.433	-1.331	0.048	-0.432	-0.718	0.002
33	A	28	ASN	0	-0.014	-0.027	5.155	0.041	0.113	-0.001	-0.002	-0.068	0.000
46	A	41	HIS	0	0.006	-0.033	1.868	-17.714	-16.883	10.097	-3.929	-6.999	0.029
47	A	42	VAL	0	0.038	0.018	4.513	0.572	0.750	-0.001	-0.014	-0.162	0.000
49	A	44	CYS	0	-0.061	-0.001	4.421	-0.450	-0.353	-0.001	-0.007	-0.090	0.000
54	A	49	MET	0	-0.032	-0.009	2.408	-2.005	-0.823	2.544	-0.543	-3.183	0.000
55	A	50	LEU	0	0.024	0.030	3.727	-1.393	-0.983	0.008	-0.115	-0.302	-0.001
57	A	52	PRO	0	0.016	0.040	3.898	0.055	0.194	0.000	-0.017	-0.122	0.000
59	A	54	TYR	0	0.042	-0.027	3.195	-0.207	0.313	0.033	-0.142	-0.412	0.000
145	A	140	PHE	0	-0.025	0.010	2.793	-3.056	-1.662	1.052	-0.831	-1.615	0.010
146	A	141	LEU	0	0.077	0.072	3.410	-5.287	-3.337	0.108	-0.790	-1.269	0.000
147	A	142	ASN	0	0.057	0.032	2.101	-4.423	0.471	8.560	-4.385	-9.069	-0.004
148	A	143	GLY	0	0.064	0.050	3.101	0.370	0.675	0.100	0.587	-0.992	-0.002
149	A	144	SER	0	-0.009	-0.006	2.357	-2.089	0.808	1.062	-1.511	-2.447	-0.006
151	A	146	GLY	0	0.036	0.002	3.437	-0.144	0.579	0.027	0.155	-0.906	0.001
168	A	163	HIS	0	-0.011	-0.002	1.834	-17.950	-19.908	9.100	-3.392	-3.750	0.039
169	A	164	HIS	0	-0.001	-0.003	3.420	-2.397	-1.113	0.010	-0.483	-0.811	-0.001
170	A	165	MET	0	0.007	-0.003	1.872	-21.841	-20.972	17.380	-7.312	-10.938	-0.037
171	A	166	GLU	-1	-0.671	-0.751	1.881	-23.877	-24.701	14.777	-3.920	-10.032	-0.020
172	A	167	LEU	0	0.017	0.025	2.509	-8.367	-6.099	1.063	-1.152	-2.180	-0.017
177	A	172	HIS	0	-0.046	-0.032	2.874	-1.048	0.959	0.218	-0.805	-1.420	0.005
186	A	181	PHE	0	0.054	0.008	4.374	-0.016	0.091	-0.001	-0.005	-0.101	0.000
192	A	187	ASP	-1	-0.696	-0.766	2.540	-2.124	-1.162	0.902	-0.509	-1.354	0.003
193	A	188	ARG	1	0.787	0.876	2.563	-0.325	0.629	2.532	-0.557	-2.929	-0.012
194	A	189	GLN	0	0.066	0.060	1.886	-11.078	-9.802	10.315	-3.534	-8.057	-0.038
195	A	190	THR	0	0.019	-0.006	3.283	0.678	0.948	0.063	0.213	-0.547	0.000
197	A	192	GLN	0	0.048	0.038	4.423	0.784	0.915	-0.001	-0.003	-0.127	0.000
325	A	517	HOH	0	-0.010	-0.018	1.718	-10.404	-15.757	12.502	-4.741	-2.408	-0.039
337	A	529	HOH	0	-0.036	-0.051	1.903	0.225	1.071	2.375	-1.651	-1.570	-0.012
345	A	537	HOH	0	-0.030	-0.026	3.867	-0.379	-0.136	0.002	-0.106	-0.139	-0.001
377	A	569	HOH	0	0.007	-0.003	2.591	-0.537	0.986	0.563	-0.897	-1.190	-0.007
381	A	573	HOH	0	-0.004	-0.007	4.359	-0.859	-0.721	0.000	-0.023	-0.115	0.000
385	A	577	HOH	0	-0.024	-0.018	4.400	0.666	0.708	-0.001	-0.005	-0.037	0.000
396	A	588	HOH	0	-0.029	-0.040	1.821	-11.716	-13.739	10.134	-4.190	-3.921	0.021
469	A	661	HOH	0	-0.055	-0.042	4.788	0.186	0.210	-0.001	-0.001	-0.023	0.000
481	A	673	HOH	0	-0.012	-0.014	3.508	-2.921	-2.372	0.005	-0.321	-0.233	-0.002
489	A	681	HOH	0	-0.021	-0.025	2.464	-7.220	-4.857	1.408	-1.599	-2.171	-0.015
495	A	687	HOH	0	-0.051	-0.046	2.676	-2.940	-1.358	0.682	-1.036	-1.228	-0.011
506	A	698	HOH	0	0.003	-0.011	4.049	0.792	0.848	-0.001	-0.006	-0.049	0.000
512	A	704	HOH	0	0.021	0.017	1.927	-12.996	-13.742	5.742	-2.571	-2.425	0.028
530	A	722	HOH	0	-0.046	-0.049	2.416	-2.988	-2.117	1.815	-1.219	-1.467	-0.013
1	A	-4	GLY	0	0.002	0.000	33.325	-0.004	-0.004	0.000	0.000	0.000	0.000
2	A	-3	SER	0	-0.026	-0.026	28.470	0.004	0.004	0.000	0.000	0.000	0.000
3	A	-2	GLY	0	0.044	0.038	29.003	0.016	0.016	0.000	0.000	0.000	0.000
4	A	-1	GLY	0	0.051	0.050	31.514	-0.014	-0.014	0.000	0.000	0.000	0.000
5	A	0	GLY	0	0.036	0.013	31.728	0.011	0.011	0.000	0.000	0.000	0.000
6	A	1	SER	0	-0.046	-0.032	31.254	0.002	0.002	0.000	0.000	0.000	0.000
7	A	2	GLY	0	0.075	0.045	27.522	-0.007	-0.007	0.000	0.000	0.000	0.000
8	A	3	PHE	0	-0.031	0.026	24.398	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	4	ARG	1	0.938	0.966	22.407	-0.254	-0.254	0.000	0.000	0.000	0.000
10	A	5	LYS	1	0.818	0.905	15.436	-0.831	-0.831	0.000	0.000	0.000	0.000
11	A	6	MET	0	-0.022	0.025	19.664	0.033	0.033	0.000	0.000	0.000	0.000
12	A	7	ALA	0	0.068	0.042	17.725	0.001	0.001	0.000	0.000	0.000	0.000
13	A	8	PHE	0	0.011	0.004	19.543	-0.088	-0.088	0.000	0.000	0.000	0.000
14	A	9	PRO	0	-0.016	-0.026	20.133	0.053	0.053	0.000	0.000	0.000	0.000
15	A	10	SER	0	0.031	-0.004	17.787	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	11	GLY	0	0.042	0.034	19.249	0.008	0.008	0.000	0.000	0.000	0.000
17	A	12	LYS	1	0.838	0.913	21.442	-0.390	-0.390	0.000	0.000	0.000	0.000
18	A	13	VAL	0	0.033	0.029	15.210	-0.026	-0.026	0.000	0.000	0.000	0.000
19	A	14	GLU	-1	-0.820	-0.899	16.513	0.602	0.602	0.000	0.000	0.000	0.000
20	A	15	GLY	0	-0.102	-0.040	17.367	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	16	CYS	0	-0.023	-0.002	17.179	-0.050	-0.050	0.000	0.000	0.000	0.000
22	A	17	MET	0	-0.016	0.036	10.765	0.036	0.036	0.000	0.000	0.000	0.000
23	A	18	VAL	0	0.007	0.018	12.967	-0.063	-0.063	0.000	0.000	0.000	0.000
24	A	19	GLN	0	0.016	0.006	9.383	0.021	0.021	0.000	0.000	0.000	0.000
25	A	20	VAL	0	-0.009	-0.014	9.050	-0.024	-0.024	0.000	0.000	0.000	0.000
26	A	21	THR	0	0.013	-0.009	8.156	0.050	0.050	0.000	0.000	0.000	0.000
27	A	22	CYS	0	-0.079	-0.039	9.560	-0.136	-0.136	0.000	0.000	0.000	0.000
28	A	23	GLY	0	0.037	0.042	10.263	0.176	0.176	0.000	0.000	0.000	0.000
29	A	24	THR	0	-0.013	-0.012	9.907	-0.133	-0.133	0.000	0.000	0.000	0.000
30	A	25	THR	0	-0.042	0.004	5.078	0.109	0.109	0.000	0.000	0.000	0.000
31	A	26	THR	0	0.029	0.031	5.467	-0.090	-0.090	0.000	0.000	0.000	0.000
34	A	29	GLY	0	0.018	0.002	8.066	0.096	0.096	0.000	0.000	0.000	0.000
35	A	30	LEU	0	-0.006	0.002	10.928	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	31	TRP	0	-0.012	-0.017	13.989	-0.039	-0.039	0.000	0.000	0.000	0.000
37	A	32	LEU	0	0.031	0.016	17.326	0.001	0.001	0.000	0.000	0.000	0.000
38	A	33	ASP	-1	-0.711	-0.814	20.318	0.288	0.288	0.000	0.000	0.000	0.000
39	A	34	ASP	-1	-0.793	-0.863	22.634	0.259	0.259	0.000	0.000	0.000	0.000
40	A	35	VAL	0	-0.021	-0.008	18.017	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	36	VAL	0	0.004	0.007	13.428	0.023	0.023	0.000	0.000	0.000	0.000
42	A	37	TYR	0	-0.023	-0.017	13.882	-0.027	-0.027	0.000	0.000	0.000	0.000
43	A	38	CYS	0	-0.003	-0.011	8.553	0.046	0.046	0.000	0.000	0.000	0.000
44	A	39	PRO	0	0.051	0.033	5.691	-0.097	-0.097	0.000	0.000	0.000	0.000
45	A	40	ARG	1	0.829	0.897	6.226	0.631	0.631	0.000	0.000	0.000	0.000
48	A	43	ILE	0	-0.010	0.001	7.304	-0.141	-0.141	0.000	0.000	0.000	0.000
50	A	45	THR	0	0.069	0.050	6.755	0.478	0.478	0.000	0.000	0.000	0.000
51	A	46	SER	0	0.005	-0.020	6.101	-0.099	-0.099	0.000	0.000	0.000	0.000
52	A	47	GLU	-1	-0.696	-0.786	6.713	0.151	0.151	0.000	0.000	0.000	0.000
53	A	48	ASP	-1	-0.757	-0.822	7.024	0.053	0.053	0.000	0.000	0.000	0.000
56	A	51	ASN	0	-0.018	0.012	6.455	-0.267	-0.267	0.000	0.000	0.000	0.000
58	A	53	ASN	0	-0.004	-0.009	7.116	-0.080	-0.080	0.000	0.000	0.000	0.000
60	A	55	GLU	-1	-0.735	-0.818	9.842	0.120	0.120	0.000	0.000	0.000	0.000
61	A	56	ASP	-1	-0.736	-0.812	13.240	0.014	0.014	0.000	0.000	0.000	0.000
62	A	57	LEU	0	-0.058	-0.022	8.267	0.027	0.027	0.000	0.000	0.000	0.000
63	A	58	LEU	0	0.025	0.019	12.141	0.068	0.068	0.000	0.000	0.000	0.000
64	A	59	ILE	0	-0.009	0.013	13.524	0.023	0.023	0.000	0.000	0.000	0.000
65	A	60	ARG	1	0.782	0.889	15.024	-0.050	-0.050	0.000	0.000	0.000	0.000
66	A	61	LYS	1	0.797	0.934	11.494	-0.443	-0.443	0.000	0.000	0.000	0.000
67	A	62	SER	0	0.033	-0.004	16.231	-0.040	-0.040	0.000	0.000	0.000	0.000
68	A	63	ASN	0	-0.008	-0.014	18.196	0.050	0.050	0.000	0.000	0.000	0.000
69	A	64	HIS	0	0.026	0.013	18.431	0.028	0.028	0.000	0.000	0.000	0.000
70	A	65	ASN	0	0.003	-0.003	15.752	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	66	PHE	0	0.037	0.042	12.125	0.073	0.073	0.000	0.000	0.000	0.000
72	A	67	LEU	0	-0.005	0.016	13.529	-0.053	-0.053	0.000	0.000	0.000	0.000
73	A	68	VAL	0	0.014	0.005	12.952	0.051	0.051	0.000	0.000	0.000	0.000
74	A	69	GLN	0	0.007	0.000	14.091	-0.028	-0.028	0.000	0.000	0.000	0.000
75	A	70	ALA	0	0.059	0.042	14.978	0.035	0.035	0.000	0.000	0.000	0.000
76	A	71	GLY	0	0.037	0.014	16.694	-0.029	-0.029	0.000	0.000	0.000	0.000
77	A	72	ASN	0	-0.054	-0.031	17.724	0.007	0.007	0.000	0.000	0.000	0.000
78	A	73	VAL	0	-0.021	-0.004	20.027	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	74	GLN	0	0.017	0.006	18.436	0.013	0.013	0.000	0.000	0.000	0.000
80	A	75	LEU	0	0.000	0.014	17.637	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	76	ARG	1	0.879	0.925	18.821	-0.195	-0.195	0.000	0.000	0.000	0.000
82	A	77	VAL	0	0.016	0.011	16.554	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	78	ILE	0	-0.053	-0.019	19.953	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	79	GLY	0	0.017	0.022	21.442	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	80	HIS	0	-0.004	0.013	16.193	0.016	0.016	0.000	0.000	0.000	0.000
86	A	81	SER	0	-0.014	0.014	16.795	-0.034	-0.034	0.000	0.000	0.000	0.000
87	A	82	MET	0	0.008	0.021	11.059	0.036	0.036	0.000	0.000	0.000	0.000
88	A	83	GLN	0	0.027	0.020	13.657	0.004	0.004	0.000	0.000	0.000	0.000
89	A	84	ASN	0	-0.019	-0.006	12.579	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	85	CYS	0	-0.043	0.002	7.366	-0.078	-0.078	0.000	0.000	0.000	0.000
91	A	86	VAL	0	-0.006	0.010	8.362	0.003	0.003	0.000	0.000	0.000	0.000
92	A	87	LEU	0	-0.029	-0.009	10.465	-0.043	-0.043	0.000	0.000	0.000	0.000
93	A	88	LYS	1	0.866	0.930	12.156	-0.228	-0.228	0.000	0.000	0.000	0.000
94	A	89	LEU	0	0.007	-0.005	12.924	-0.031	-0.031	0.000	0.000	0.000	0.000
95	A	90	LYS	1	0.845	0.928	17.087	-0.233	-0.233	0.000	0.000	0.000	0.000
96	A	91	VAL	0	0.038	0.014	18.480	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	92	ASP	-1	-0.791	-0.825	21.366	0.232	0.232	0.000	0.000	0.000	0.000
98	A	93	THR	0	-0.009	-0.009	23.283	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	94	ALA	0	0.011	0.007	23.131	0.020	0.020	0.000	0.000	0.000	0.000
100	A	95	ASN	0	0.012	-0.004	19.936	-0.031	-0.031	0.000	0.000	0.000	0.000
101	A	96	PRO	0	-0.008	0.001	23.299	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	97	LYS	1	0.881	0.941	21.898	-0.397	-0.397	0.000	0.000	0.000	0.000
103	A	98	THR	0	-0.021	0.005	22.352	0.039	0.039	0.000	0.000	0.000	0.000
104	A	99	PRO	0	-0.007	0.016	21.414	-0.025	-0.025	0.000	0.000	0.000	0.000
105	A	100	LYS	1	0.880	0.942	24.465	-0.273	-0.273	0.000	0.000	0.000	0.000
106	A	101	TYR	0	-0.100	-0.063	21.733	0.036	0.036	0.000	0.000	0.000	0.000
107	A	102	LYS	1	0.901	0.942	22.543	-0.345	-0.345	0.000	0.000	0.000	0.000
108	A	103	PHE	0	0.015	0.016	18.574	0.058	0.058	0.000	0.000	0.000	0.000
109	A	104	VAL	0	0.001	0.015	19.834	-0.056	-0.056	0.000	0.000	0.000	0.000
110	A	105	ARG	1	0.826	0.883	14.010	-0.232	-0.232	0.000	0.000	0.000	0.000
111	A	106	ILE	0	-0.028	0.004	16.149	-0.049	-0.049	0.000	0.000	0.000	0.000
112	A	107	GLN	0	0.062	0.034	19.561	-0.023	-0.023	0.000	0.000	0.000	0.000
113	A	108	PRO	0	0.014	0.002	19.155	0.054	0.054	0.000	0.000	0.000	0.000
114	A	109	GLY	0	0.004	0.011	19.355	-0.050	-0.050	0.000	0.000	0.000	0.000
115	A	110	GLN	0	0.016	0.017	20.361	0.011	0.011	0.000	0.000	0.000	0.000
116	A	111	THR	0	-0.013	-0.025	17.837	0.072	0.072	0.000	0.000	0.000	0.000
117	A	112	PHE	0	-0.021	0.002	11.883	-0.073	-0.073	0.000	0.000	0.000	0.000
118	A	113	SER	0	0.012	0.004	15.651	0.061	0.061	0.000	0.000	0.000	0.000
119	A	114	VAL	0	0.012	0.006	9.310	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	115	LEU	0	-0.019	0.002	12.469	-0.118	-0.118	0.000	0.000	0.000	0.000
121	A	116	ALA	0	0.054	0.051	8.674	0.063	0.063	0.000	0.000	0.000	0.000
122	A	117	CYS	0	-0.043	-0.017	8.608	-0.476	-0.476	0.000	0.000	0.000	0.000
123	A	118	TYR	0	0.018	-0.004	5.241	0.686	0.686	0.000	0.000	0.000	0.000
124	A	119	ASN	0	-0.001	-0.001	7.712	-0.021	-0.021	0.000	0.000	0.000	0.000
125	A	120	GLY	0	0.034	0.018	9.265	0.006	0.006	0.000	0.000	0.000	0.000
126	A	121	SER	0	-0.050	-0.010	11.093	-0.031	-0.031	0.000	0.000	0.000	0.000
127	A	122	PRO	0	0.002	-0.025	11.655	0.112	0.112	0.000	0.000	0.000	0.000
128	A	123	SER	0	-0.017	0.013	11.204	-0.090	-0.090	0.000	0.000	0.000	0.000
129	A	124	GLY	0	0.025	0.017	12.861	-0.120	-0.120	0.000	0.000	0.000	0.000
130	A	125	VAL	0	-0.033	-0.018	13.020	0.169	0.169	0.000	0.000	0.000	0.000
131	A	126	TYR	0	-0.004	-0.002	7.475	-0.210	-0.210	0.000	0.000	0.000	0.000
132	A	127	GLN	0	0.005	0.021	14.490	0.016	0.016	0.000	0.000	0.000	0.000
133	A	128	CYS	0	-0.024	0.004	11.641	0.162	0.162	0.000	0.000	0.000	0.000
134	A	129	ALA	0	0.036	0.021	14.295	-0.100	-0.100	0.000	0.000	0.000	0.000
135	A	130	MET	0	0.013	0.035	13.475	0.129	0.129	0.000	0.000	0.000	0.000
136	A	131	ARG	1	0.737	0.831	13.853	-0.521	-0.521	0.000	0.000	0.000	0.000
137	A	132	PRO	0	0.006	0.012	16.408	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	133	ASN	0	-0.013	0.035	14.364	0.112	0.112	0.000	0.000	0.000	0.000
139	A	134	PHE	0	-0.008	-0.011	14.185	-0.068	-0.068	0.000	0.000	0.000	0.000
140	A	135	THR	0	0.013	0.017	10.957	0.097	0.097	0.000	0.000	0.000	0.000
141	A	136	ILE	0	-0.015	-0.013	8.248	-0.106	-0.106	0.000	0.000	0.000	0.000
142	A	137	LYS	1	0.855	0.921	9.241	0.019	0.019	0.000	0.000	0.000	0.000
143	A	138	GLY	0	0.046	0.031	7.410	-0.276	-0.276	0.000	0.000	0.000	0.000
144	A	139	SER	0	0.008	-0.002	7.134	-0.705	-0.705	0.000	0.000	0.000	0.000
152	A	147	SER	0	-0.055	-0.012	6.430	-0.083	-0.083	0.000	0.000	0.000	0.000
153	A	148	VAL	0	-0.005	-0.015	8.441	0.146	0.146	0.000	0.000	0.000	0.000
154	A	149	GLY	0	-0.020	-0.018	11.289	0.169	0.169	0.000	0.000	0.000	0.000
155	A	150	PHE	0	0.002	-0.018	13.517	-0.175	-0.175	0.000	0.000	0.000	0.000
156	A	151	ASN	0	0.025	0.006	17.293	0.023	0.023	0.000	0.000	0.000	0.000
157	A	152	ILE	0	-0.006	-0.001	20.684	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	153	ASP	-1	-0.766	-0.798	23.752	0.371	0.371	0.000	0.000	0.000	0.000
159	A	154	TYR	0	0.012	0.004	27.344	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	155	ASP	-1	-0.780	-0.844	28.110	0.292	0.292	0.000	0.000	0.000	0.000
161	A	156	CYS	0	0.018	0.030	25.380	0.010	0.010	0.000	0.000	0.000	0.000
162	A	157	VAL	0	0.011	0.019	19.458	0.008	0.008	0.000	0.000	0.000	0.000
163	A	158	SER	0	0.005	0.002	21.563	-0.030	-0.030	0.000	0.000	0.000	0.000
164	A	159	PHE	0	0.034	0.007	16.062	0.057	0.057	0.000	0.000	0.000	0.000
165	A	160	CYS	0	-0.023	-0.008	16.180	-0.036	-0.036	0.000	0.000	0.000	0.000
166	A	161	TYR	0	0.006	0.024	6.793	-0.530	-0.530	0.000	0.000	0.000	0.000
167	A	162	MET	0	0.011	0.020	8.830	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	168	PRO	0	0.041	0.019	4.996	-0.864	-0.864	0.000	0.000	0.000	0.000
174	A	169	THR	0	-0.048	-0.020	5.897	0.225	0.225	0.000	0.000	0.000	0.000
175	A	170	GLY	0	0.011	0.025	6.167	0.335	0.335	0.000	0.000	0.000	0.000
176	A	171	VAL	0	-0.039	0.005	6.446	0.784	0.784	0.000	0.000	0.000	0.000
178	A	173	ALA	0	0.032	0.004	6.315	-1.366	-1.366	0.000	0.000	0.000	0.000
179	A	174	GLY	0	0.016	-0.001	6.502	0.404	0.404	0.000	0.000	0.000	0.000
180	A	175	THR	0	-0.025	0.003	8.011	-0.236	-0.236	0.000	0.000	0.000	0.000
181	A	176	ASP	-1	-0.689	-0.807	10.464	0.536	0.536	0.000	0.000	0.000	0.000
182	A	177	LEU	0	-0.007	-0.009	12.857	-0.018	-0.018	0.000	0.000	0.000	0.000
183	A	178	GLU	-1	-0.788	-0.786	15.230	0.213	0.213	0.000	0.000	0.000	0.000
184	A	179	GLY	0	0.028	0.017	11.328	-0.055	-0.055	0.000	0.000	0.000	0.000
185	A	180	ASN	0	0.005	0.001	10.998	-0.154	-0.154	0.000	0.000	0.000	0.000
187	A	182	TYR	0	-0.058	-0.007	10.508	-0.086	-0.086	0.000	0.000	0.000	0.000
188	A	183	GLY	0	0.046	0.023	11.224	0.051	0.051	0.000	0.000	0.000	0.000
189	A	184	PRO	0	-0.039	0.002	12.297	-0.015	-0.015	0.000	0.000	0.000	0.000
190	A	185	PHE	0	-0.029	-0.010	7.261	-0.122	-0.122	0.000	0.000	0.000	0.000
191	A	186	VAL	0	0.042	0.025	5.673	0.108	0.108	0.000	0.000	0.000	0.000
196	A	191	ALA	0	0.026	0.024	6.077	-0.326	-0.326	0.000	0.000	0.000	0.000
198	A	193	ALA	0	0.025	0.014	8.386	-0.203	-0.203	0.000	0.000	0.000	0.000
199	A	194	ALA	0	0.009	0.024	11.129	0.128	0.128	0.000	0.000	0.000	0.000
200	A	195	GLY	0	0.035	0.035	13.191	-0.090	-0.090	0.000	0.000	0.000	0.000
201	A	196	THR	0	-0.005	-0.017	16.379	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	197	ASP	-1	-0.728	-0.802	16.604	0.260	0.260	0.000	0.000	0.000	0.000
203	A	198	THR	0	0.004	-0.005	18.565	-0.041	-0.041	0.000	0.000	0.000	0.000
204	A	199	THR	0	-0.034	-0.025	20.832	0.060	0.060	0.000	0.000	0.000	0.000
205	A	200	ILE	0	-0.035	-0.005	18.993	-0.016	-0.016	0.000	0.000	0.000	0.000
206	A	201	THR	0	-0.010	-0.042	23.517	0.013	0.013	0.000	0.000	0.000	0.000
207	A	202	VAL	0	0.033	0.018	26.008	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	203	ASN	0	0.000	-0.016	21.669	-0.023	-0.023	0.000	0.000	0.000	0.000
209	A	204	VAL	0	-0.022	0.014	25.179	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	205	LEU	0	0.011	0.003	27.005	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	206	ALA	0	0.015	0.016	27.502	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	207	TRP	0	-0.018	-0.014	25.986	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	208	LEU	0	0.022	0.014	28.273	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	209	TYR	0	-0.008	-0.027	31.603	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	210	ALA	0	0.029	0.015	29.427	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	211	ALA	0	-0.025	-0.005	31.374	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	212	VAL	0	0.003	0.004	32.734	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	213	ILE	0	-0.042	-0.005	33.692	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	214	ASN	0	-0.060	-0.014	31.376	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	215	GLY	0	0.029	0.027	35.081	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	216	ASP	-1	-0.791	-0.839	34.854	0.055	0.055	0.000	0.000	0.000	0.000
222	A	217	ARG	1	0.900	0.914	36.617	-0.067	-0.067	0.000	0.000	0.000	0.000
223	A	218	TRP	0	-0.050	-0.015	33.238	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	219	PHE	0	0.052	0.040	34.733	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	220	LEU	0	-0.022	0.034	37.066	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	221	ASN	0	-0.010	-0.025	39.689	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	222	ARG	1	0.960	0.980	42.642	-0.021	-0.021	0.000	0.000	0.000	0.000
228	A	223	PHE	0	-0.008	0.026	42.171	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	224	THR	0	0.028	0.021	43.356	0.004	0.004	0.000	0.000	0.000	0.000
230	A	225	THR	0	0.000	-0.003	38.945	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	226	THR	0	0.028	0.028	42.277	0.007	0.007	0.000	0.000	0.000	0.000
232	A	227	LEU	0	0.000	0.002	35.287	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	228	ASN	0	-0.033	-0.022	37.508	0.000	0.000	0.000	0.000	0.000	0.000
234	A	229	ASP	-1	-0.734	-0.816	38.428	0.001	0.001	0.000	0.000	0.000	0.000
235	A	230	PHE	0	-0.029	-0.005	32.059	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	231	ASN	0	0.019	0.003	33.360	0.001	0.001	0.000	0.000	0.000	0.000
237	A	232	LEU	0	0.007	0.011	33.847	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	233	VAL	0	-0.019	-0.009	34.461	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	234	ALA	0	0.004	-0.004	30.542	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	235	MET	0	0.005	0.004	29.898	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	236	LYS	1	0.885	0.960	29.834	0.038	0.038	0.000	0.000	0.000	0.000
242	A	237	TYR	0	0.002	-0.004	29.163	-0.018	-0.018	0.000	0.000	0.000	0.000
243	A	238	ASN	0	0.002	0.017	24.218	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	239	TYR	0	0.037	0.029	25.040	0.019	0.019	0.000	0.000	0.000	0.000
245	A	240	GLU	-1	-0.735	-0.767	23.906	0.066	0.066	0.000	0.000	0.000	0.000
246	A	241	PRO	0	0.000	0.036	26.872	0.002	0.002	0.000	0.000	0.000	0.000
247	A	242	LEU	0	-0.004	0.011	29.280	0.023	0.023	0.000	0.000	0.000	0.000
248	A	243	THR	0	0.047	0.027	31.057	-0.014	-0.014	0.000	0.000	0.000	0.000
249	A	244	GLN	0	0.059	0.025	33.311	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	245	ASP	-1	-0.767	-0.833	32.419	0.153	0.153	0.000	0.000	0.000	0.000
251	A	246	HIS	0	0.002	-0.006	27.529	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	247	VAL	0	-0.004	0.000	31.924	0.008	0.008	0.000	0.000	0.000	0.000
253	A	248	ASP	-1	-0.757	-0.839	35.172	0.103	0.103	0.000	0.000	0.000	0.000
254	A	249	ILE	0	-0.023	-0.002	29.674	0.006	0.006	0.000	0.000	0.000	0.000
255	A	250	LEU	0	0.002	0.017	30.574	0.014	0.014	0.000	0.000	0.000	0.000
256	A	251	GLY	0	0.049	0.034	33.719	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	252	PRO	0	-0.035	-0.025	34.939	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	253	LEU	0	0.034	0.028	30.946	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	254	SER	0	-0.047	-0.025	35.640	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	255	ALA	0	0.026	-0.002	38.347	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	256	GLN	0	-0.040	-0.001	35.689	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	257	THR	0	0.003	-0.002	37.100	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	258	GLY	0	0.047	0.051	40.293	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	259	ILE	0	-0.051	0.006	38.704	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	260	ALA	0	0.023	0.047	39.797	0.009	0.009	0.000	0.000	0.000	0.000
266	A	261	VAL	0	0.039	0.020	35.201	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	262	LEU	0	0.010	-0.004	37.090	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	263	ASP	-1	-0.783	-0.854	39.292	0.043	0.043	0.000	0.000	0.000	0.000
269	A	264	MET	0	0.000	0.025	34.230	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	265	CYS	0	-0.058	-0.023	35.050	0.000	0.000	0.000	0.000	0.000	0.000
271	A	266	ALA	0	0.011	0.011	36.111	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	267	SER	0	-0.026	-0.021	36.513	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	268	LEU	0	0.047	0.016	29.864	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	269	LYS	1	0.858	0.928	33.554	-0.020	-0.020	0.000	0.000	0.000	0.000
275	A	270	GLU	-1	-0.760	-0.825	35.505	-0.013	-0.013	0.000	0.000	0.000	0.000
276	A	271	LEU	0	0.002	0.013	31.679	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	272	LEU	0	-0.042	-0.011	29.396	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	273	GLN	0	-0.107	-0.048	32.296	-0.019	-0.019	0.000	0.000	0.000	0.000
279	A	274	ASN	0	-0.042	-0.012	35.505	-0.016	-0.016	0.000	0.000	0.000	0.000
280	A	275	GLY	0	0.038	0.041	31.917	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	276	MET	0	-0.025	-0.016	28.283	0.008	0.008	0.000	0.000	0.000	0.000
282	A	277	ASN	0	-0.042	-0.017	32.510	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	278	GLY	0	0.006	0.012	32.323	0.000	0.000	0.000	0.000	0.000	0.000
284	A	279	ARG	1	0.825	0.915	32.908	-0.029	-0.029	0.000	0.000	0.000	0.000
285	A	280	THR	0	0.028	0.006	28.915	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	281	ILE	0	0.000	0.007	29.264	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	282	LEU	0	0.004	0.014	27.989	0.010	0.010	0.000	0.000	0.000	0.000
288	A	283	GLY	0	-0.007	-0.001	27.081	0.024	0.024	0.000	0.000	0.000	0.000
289	A	284	SER	0	-0.048	-0.021	23.203	-0.026	-0.026	0.000	0.000	0.000	0.000
290	A	285	ALA	0	0.007	-0.012	25.288	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	286	LEU	0	-0.016	-0.014	21.226	-0.027	-0.027	0.000	0.000	0.000	0.000
292	A	287	LEU	0	0.000	-0.018	25.066	0.023	0.023	0.000	0.000	0.000	0.000
293	A	288	GLU	-1	-0.787	-0.839	20.919	0.238	0.238	0.000	0.000	0.000	0.000
294	A	289	ASP	-1	-0.705	-0.798	20.029	0.282	0.282	0.000	0.000	0.000	0.000
295	A	290	GLU	-1	-0.687	-0.791	15.693	0.840	0.840	0.000	0.000	0.000	0.000
296	A	291	PHE	0	-0.002	0.002	19.948	0.068	0.068	0.000	0.000	0.000	0.000
297	A	292	THR	0	0.001	-0.014	22.133	-0.048	-0.048	0.000	0.000	0.000	0.000
298	A	293	PRO	0	0.025	-0.009	24.672	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	294	PHE	0	-0.009	0.009	25.312	-0.012	-0.012	0.000	0.000	0.000	0.000
300	A	295	ASP	-1	-0.724	-0.774	22.348	0.488	0.488	0.000	0.000	0.000	0.000
301	A	296	VAL	0	0.039	0.026	25.312	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	297	VAL	0	0.040	0.019	28.178	-0.010	-0.010	0.000	0.000	0.000	0.000
303	A	298	ARG	1	0.803	0.902	21.829	-0.481	-0.481	0.000	0.000	0.000	0.000
304	A	299	GLN	0	-0.031	0.007	24.112	-0.019	-0.019	0.000	0.000	0.000	0.000
305	A	300	CYS	0	-0.049	-0.010	29.243	-0.018	-0.018	0.000	0.000	0.000	0.000
306	A	301	SER	0	0.002	0.005	32.406	-0.016	-0.016	0.000	0.000	0.000	0.000
307	A	302	GLY	0	-0.024	0.002	31.677	0.000	0.000	0.000	0.000	0.000	0.000
309	A	501	HOH	0	-0.001	-0.013	25.088	0.003	0.003	0.000	0.000	0.000	0.000
310	A	502	HOH	0	-0.044	-0.037	9.927	-0.063	-0.063	0.000	0.000	0.000	0.000
311	A	503	HOH	0	-0.028	-0.034	34.072	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	504	HOH	0	-0.001	0.002	9.198	-0.065	-0.065	0.000	0.000	0.000	0.000
313	A	505	HOH	0	0.004	-0.015	21.335	-0.029	-0.029	0.000	0.000	0.000	0.000
314	A	506	HOH	0	-0.028	-0.014	12.987	-0.029	-0.029	0.000	0.000	0.000	0.000
315	A	507	HOH	0	0.032	0.021	26.648	0.004	0.004	0.000	0.000	0.000	0.000
316	A	508	HOH	0	0.005	-0.012	22.931	0.001	0.001	0.000	0.000	0.000	0.000
317	A	509	HOH	0	0.002	-0.019	43.455	0.002	0.002	0.000	0.000	0.000	0.000
318	A	510	HOH	0	-0.029	-0.043	17.068	-0.021	-0.021	0.000	0.000	0.000	0.000
319	A	511	HOH	0	-0.008	-0.041	25.077	-0.008	-0.008	0.000	0.000	0.000	0.000
320	A	512	HOH	0	-0.020	-0.017	18.145	0.014	0.014	0.000	0.000	0.000	0.000
321	A	513	HOH	0	-0.032	-0.042	42.487	0.001	0.001	0.000	0.000	0.000	0.000
322	A	514	HOH	0	-0.025	-0.033	18.185	0.044	0.044	0.000	0.000	0.000	0.000
323	A	515	HOH	0	-0.047	-0.036	12.323	0.040	0.040	0.000	0.000	0.000	0.000
324	A	516	HOH	0	-0.076	-0.057	35.868	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	518	HOH	0	-0.058	-0.045	8.661	-0.068	-0.068	0.000	0.000	0.000	0.000
327	A	519	HOH	0	0.001	0.009	40.035	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	520	HOH	0	-0.008	-0.002	20.133	0.020	0.020	0.000	0.000	0.000	0.000
329	A	521	HOH	0	-0.024	-0.025	17.702	0.008	0.008	0.000	0.000	0.000	0.000
330	A	522	HOH	0	-0.021	-0.015	38.356	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	523	HOH	0	-0.015	-0.022	20.302	0.011	0.011	0.000	0.000	0.000	0.000
332	A	524	HOH	0	0.000	-0.002	7.390	0.043	0.043	0.000	0.000	0.000	0.000
333	A	525	HOH	0	-0.012	-0.018	29.312	0.004	0.004	0.000	0.000	0.000	0.000
334	A	526	HOH	0	-0.028	-0.038	9.899	-0.046	-0.046	0.000	0.000	0.000	0.000
335	A	527	HOH	0	-0.009	-0.009	8.856	0.003	0.003	0.000	0.000	0.000	0.000
336	A	528	HOH	0	0.054	0.031	24.180	-0.011	-0.011	0.000	0.000	0.000	0.000
338	A	530	HOH	0	-0.024	-0.033	38.334	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	531	HOH	0	-0.038	-0.054	13.525	0.086	0.086	0.000	0.000	0.000	0.000
340	A	532	HOH	0	-0.010	-0.013	25.604	0.001	0.001	0.000	0.000	0.000	0.000
341	A	533	HOH	0	-0.009	-0.009	12.791	0.031	0.031	0.000	0.000	0.000	0.000
342	A	534	HOH	0	-0.010	-0.025	16.967	-0.014	-0.014	0.000	0.000	0.000	0.000
343	A	535	HOH	0	-0.062	-0.064	24.764	-0.006	-0.006	0.000	0.000	0.000	0.000
344	A	536	HOH	0	0.002	-0.011	15.534	0.024	0.024	0.000	0.000	0.000	0.000
346	A	538	HOH	0	-0.005	-0.012	14.901	0.014	0.014	0.000	0.000	0.000	0.000
347	A	539	HOH	0	0.000	-0.009	9.302	-0.021	-0.021	0.000	0.000	0.000	0.000
348	A	540	HOH	0	-0.021	-0.017	25.530	0.001	0.001	0.000	0.000	0.000	0.000
349	A	541	HOH	0	-0.022	-0.032	26.815	0.008	0.008	0.000	0.000	0.000	0.000
350	A	542	HOH	0	-0.002	-0.002	19.752	0.032	0.032	0.000	0.000	0.000	0.000
351	A	543	HOH	0	-0.039	-0.037	21.070	-0.008	-0.008	0.000	0.000	0.000	0.000
352	A	544	HOH	0	0.001	-0.008	5.439	0.283	0.283	0.000	0.000	0.000	0.000
353	A	545	HOH	0	-0.029	-0.031	25.721	-0.010	-0.010	0.000	0.000	0.000	0.000
354	A	546	HOH	0	-0.018	-0.015	25.012	0.009	0.009	0.000	0.000	0.000	0.000
355	A	547	HOH	0	-0.028	-0.030	17.257	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	548	HOH	0	0.022	0.011	10.227	0.041	0.041	0.000	0.000	0.000	0.000
357	A	549	HOH	0	-0.006	-0.017	27.303	-0.009	-0.009	0.000	0.000	0.000	0.000
358	A	550	HOH	0	0.027	0.020	29.365	-0.009	-0.009	0.000	0.000	0.000	0.000
359	A	551	HOH	0	-0.026	-0.019	11.969	0.028	0.028	0.000	0.000	0.000	0.000
360	A	552	HOH	0	-0.028	-0.035	43.823	0.003	0.003	0.000	0.000	0.000	0.000
361	A	553	HOH	0	-0.002	-0.003	31.489	0.006	0.006	0.000	0.000	0.000	0.000
362	A	554	HOH	0	0.008	-0.011	23.586	0.006	0.006	0.000	0.000	0.000	0.000
363	A	555	HOH	0	0.011	0.005	34.929	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	556	HOH	0	-0.022	-0.015	37.748	0.003	0.003	0.000	0.000	0.000	0.000
365	A	557	HOH	0	-0.037	-0.034	25.035	0.002	0.002	0.000	0.000	0.000	0.000
366	A	558	HOH	0	-0.013	-0.019	12.556	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	559	HOH	0	0.031	0.008	32.707	0.000	0.000	0.000	0.000	0.000	0.000
368	A	560	HOH	0	-0.010	-0.012	22.690	0.006	0.006	0.000	0.000	0.000	0.000
369	A	561	HOH	0	-0.049	-0.046	18.040	0.002	0.002	0.000	0.000	0.000	0.000
370	A	562	HOH	0	-0.002	-0.020	43.307	0.000	0.000	0.000	0.000	0.000	0.000
371	A	563	HOH	0	-0.027	-0.032	26.322	0.002	0.002	0.000	0.000	0.000	0.000
372	A	564	HOH	0	-0.019	-0.019	39.476	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	565	HOH	0	-0.018	-0.027	20.570	-0.004	-0.004	0.000	0.000	0.000	0.000
374	A	566	HOH	0	-0.015	-0.016	13.500	-0.023	-0.023	0.000	0.000	0.000	0.000
375	A	567	HOH	0	-0.038	-0.039	15.756	0.013	0.013	0.000	0.000	0.000	0.000
376	A	568	HOH	0	-0.007	-0.013	27.869	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	570	HOH	0	-0.037	-0.033	6.089	-0.043	-0.043	0.000	0.000	0.000	0.000
379	A	571	HOH	0	-0.013	-0.011	23.503	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	572	HOH	0	-0.014	-0.017	10.938	0.143	0.143	0.000	0.000	0.000	0.000
382	A	574	HOH	0	-0.018	-0.026	21.299	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	575	HOH	0	-0.050	-0.041	33.872	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	576	HOH	0	-0.042	-0.049	9.199	-0.047	-0.047	0.000	0.000	0.000	0.000
386	A	578	HOH	0	-0.003	-0.026	17.778	0.014	0.014	0.000	0.000	0.000	0.000
387	A	579	HOH	0	-0.020	-0.016	21.435	0.001	0.001	0.000	0.000	0.000	0.000
388	A	580	HOH	0	-0.006	-0.014	36.564	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	581	HOH	0	-0.022	-0.031	10.422	0.139	0.139	0.000	0.000	0.000	0.000
390	A	582	HOH	0	0.007	-0.009	11.610	0.001	0.001	0.000	0.000	0.000	0.000
391	A	583	HOH	0	-0.020	-0.018	28.083	0.003	0.003	0.000	0.000	0.000	0.000
392	A	584	HOH	0	-0.006	-0.008	15.610	0.015	0.015	0.000	0.000	0.000	0.000
393	A	585	HOH	0	-0.013	-0.006	9.698	-0.025	-0.025	0.000	0.000	0.000	0.000
394	A	586	HOH	0	-0.028	-0.040	11.501	0.010	0.010	0.000	0.000	0.000	0.000
395	A	587	HOH	0	-0.015	-0.028	14.862	-0.049	-0.049	0.000	0.000	0.000	0.000
397	A	589	HOH	0	0.004	-0.013	8.698	-0.140	-0.140	0.000	0.000	0.000	0.000
398	A	590	HOH	0	-0.030	-0.025	11.965	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	591	HOH	0	-0.009	0.002	18.511	0.004	0.004	0.000	0.000	0.000	0.000
400	A	592	HOH	0	-0.003	0.002	21.172	0.009	0.009	0.000	0.000	0.000	0.000
401	A	593	HOH	0	0.021	0.021	11.984	-0.105	-0.105	0.000	0.000	0.000	0.000
402	A	594	HOH	0	-0.007	-0.012	35.539	0.000	0.000	0.000	0.000	0.000	0.000
403	A	595	HOH	0	-0.042	-0.042	8.647	-0.033	-0.033	0.000	0.000	0.000	0.000
404	A	596	HOH	0	-0.012	-0.021	9.571	-0.113	-0.113	0.000	0.000	0.000	0.000
405	A	597	HOH	0	-0.018	-0.023	25.846	0.002	0.002	0.000	0.000	0.000	0.000
406	A	598	HOH	0	-0.001	-0.017	19.754	-0.018	-0.018	0.000	0.000	0.000	0.000
407	A	599	HOH	0	-0.021	-0.042	24.058	0.019	0.019	0.000	0.000	0.000	0.000
408	A	600	HOH	0	-0.002	-0.003	26.966	-0.008	-0.008	0.000	0.000	0.000	0.000
409	A	601	HOH	0	-0.028	-0.020	30.527	-0.004	-0.004	0.000	0.000	0.000	0.000
410	A	602	HOH	0	-0.001	-0.010	8.759	0.053	0.053	0.000	0.000	0.000	0.000
411	A	603	HOH	0	-0.036	-0.036	4.893	0.225	0.225	0.000	0.000	0.000	0.000
412	A	604	HOH	0	-0.020	-0.015	24.976	-0.016	-0.016	0.000	0.000	0.000	0.000
413	A	605	HOH	0	0.003	-0.017	19.581	-0.010	-0.010	0.000	0.000	0.000	0.000
414	A	606	HOH	0	-0.015	-0.010	29.348	-0.007	-0.007	0.000	0.000	0.000	0.000
415	A	607	HOH	0	-0.009	-0.007	26.661	-0.007	-0.007	0.000	0.000	0.000	0.000
416	A	608	HOH	0	-0.043	-0.039	43.995	0.001	0.001	0.000	0.000	0.000	0.000
417	A	609	HOH	0	-0.022	-0.025	17.441	0.005	0.005	0.000	0.000	0.000	0.000
418	A	610	HOH	0	-0.024	-0.022	37.685	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	611	HOH	0	-0.008	-0.004	24.345	0.005	0.005	0.000	0.000	0.000	0.000
420	A	612	HOH	0	-0.043	-0.034	19.172	-0.018	-0.018	0.000	0.000	0.000	0.000
421	A	613	HOH	0	-0.032	-0.031	44.565	0.003	0.003	0.000	0.000	0.000	0.000
422	A	614	HOH	0	-0.010	-0.008	18.094	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	615	HOH	0	-0.010	-0.006	15.994	-0.010	-0.010	0.000	0.000	0.000	0.000
424	A	616	HOH	0	-0.006	-0.011	41.347	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	617	HOH	0	0.005	-0.003	9.976	0.178	0.178	0.000	0.000	0.000	0.000
426	A	618	HOH	0	-0.014	-0.019	41.173	0.000	0.000	0.000	0.000	0.000	0.000
427	A	619	HOH	0	0.011	-0.007	13.147	-0.104	-0.104	0.000	0.000	0.000	0.000
428	A	620	HOH	0	-0.002	-0.009	13.536	0.011	0.011	0.000	0.000	0.000	0.000
429	A	621	HOH	0	0.013	-0.008	25.365	-0.011	-0.011	0.000	0.000	0.000	0.000
430	A	622	HOH	0	0.003	-0.006	24.582	0.001	0.001	0.000	0.000	0.000	0.000
431	A	623	HOH	0	-0.024	-0.022	25.412	-0.010	-0.010	0.000	0.000	0.000	0.000
432	A	624	HOH	0	-0.040	-0.028	42.654	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	625	HOH	0	-0.002	-0.008	10.671	0.029	0.029	0.000	0.000	0.000	0.000
434	A	626	HOH	0	0.009	0.001	26.031	-0.007	-0.007	0.000	0.000	0.000	0.000
435	A	627	HOH	0	-0.028	-0.037	39.929	0.001	0.001	0.000	0.000	0.000	0.000
436	A	628	HOH	0	-0.018	-0.016	10.945	-0.006	-0.006	0.000	0.000	0.000	0.000
437	A	629	HOH	0	-0.044	-0.037	34.568	-0.004	-0.004	0.000	0.000	0.000	0.000
438	A	630	HOH	0	-0.029	-0.014	10.689	0.116	0.116	0.000	0.000	0.000	0.000
439	A	631	HOH	0	-0.017	-0.020	14.839	0.001	0.001	0.000	0.000	0.000	0.000
440	A	632	HOH	0	-0.016	-0.021	16.439	0.009	0.009	0.000	0.000	0.000	0.000
441	A	633	HOH	0	-0.020	-0.008	43.159	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	634	HOH	0	-0.008	-0.052	6.899	0.010	0.010	0.000	0.000	0.000	0.000
443	A	635	HOH	0	-0.016	-0.020	27.823	0.001	0.001	0.000	0.000	0.000	0.000
444	A	636	HOH	0	0.008	-0.001	24.472	0.012	0.012	0.000	0.000	0.000	0.000
445	A	637	HOH	0	0.005	-0.012	39.933	0.001	0.001	0.000	0.000	0.000	0.000
446	A	638	HOH	0	-0.001	-0.010	35.288	0.000	0.000	0.000	0.000	0.000	0.000
447	A	639	HOH	0	-0.011	-0.003	8.626	-0.147	-0.147	0.000	0.000	0.000	0.000
448	A	640	HOH	0	-0.009	-0.019	32.505	-0.006	-0.006	0.000	0.000	0.000	0.000
449	A	641	HOH	0	0.028	0.003	10.294	-0.033	-0.033	0.000	0.000	0.000	0.000
450	A	642	HOH	0	-0.016	-0.021	8.856	-0.011	-0.011	0.000	0.000	0.000	0.000
451	A	643	HOH	0	-0.023	-0.025	34.579	-0.003	-0.003	0.000	0.000	0.000	0.000
452	A	644	HOH	0	-0.009	-0.013	41.121	-0.003	-0.003	0.000	0.000	0.000	0.000
453	A	645	HOH	0	0.013	0.001	40.037	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	646	HOH	0	-0.025	-0.029	14.882	-0.021	-0.021	0.000	0.000	0.000	0.000
455	A	647	HOH	0	-0.014	-0.012	14.084	-0.016	-0.016	0.000	0.000	0.000	0.000
456	A	648	HOH	0	0.011	-0.008	15.334	0.035	0.035	0.000	0.000	0.000	0.000
457	A	649	HOH	0	0.013	0.001	12.308	-0.013	-0.013	0.000	0.000	0.000	0.000
458	A	650	HOH	0	-0.004	-0.012	22.198	0.012	0.012	0.000	0.000	0.000	0.000
459	A	651	HOH	0	0.021	0.013	21.054	0.007	0.007	0.000	0.000	0.000	0.000
460	A	652	HOH	0	0.006	0.001	16.222	0.009	0.009	0.000	0.000	0.000	0.000
461	A	653	HOH	0	-0.010	-0.015	19.862	0.024	0.024	0.000	0.000	0.000	0.000
462	A	654	HOH	0	-0.012	-0.008	31.630	0.009	0.009	0.000	0.000	0.000	0.000
463	A	655	HOH	0	0.032	0.008	46.586	0.000	0.000	0.000	0.000	0.000	0.000
464	A	656	HOH	0	-0.015	-0.021	16.871	0.044	0.044	0.000	0.000	0.000	0.000
465	A	657	HOH	0	-0.033	-0.026	21.521	-0.005	-0.005	0.000	0.000	0.000	0.000
466	A	658	HOH	0	-0.017	-0.019	22.384	-0.010	-0.010	0.000	0.000	0.000	0.000
467	A	659	HOH	0	-0.035	-0.036	40.854	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	660	HOH	0	0.002	-0.007	25.128	0.008	0.008	0.000	0.000	0.000	0.000
470	A	662	HOH	0	-0.029	-0.023	27.604	-0.006	-0.006	0.000	0.000	0.000	0.000
471	A	663	HOH	0	-0.034	-0.019	19.714	-0.002	-0.002	0.000	0.000	0.000	0.000
472	A	664	HOH	0	-0.040	-0.044	6.787	0.001	0.001	0.000	0.000	0.000	0.000
473	A	665	HOH	0	-0.029	-0.028	25.521	0.001	0.001	0.000	0.000	0.000	0.000
474	A	666	HOH	0	-0.004	-0.017	7.827	0.053	0.053	0.000	0.000	0.000	0.000
475	A	667	HOH	0	0.009	-0.007	10.861	-0.083	-0.083	0.000	0.000	0.000	0.000
476	A	668	HOH	0	-0.009	-0.021	42.186	-0.002	-0.002	0.000	0.000	0.000	0.000
477	A	669	HOH	0	-0.040	-0.033	7.479	-0.098	-0.098	0.000	0.000	0.000	0.000
478	A	670	HOH	0	-0.020	-0.016	38.751	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	671	HOH	0	-0.006	-0.005	17.297	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	672	HOH	0	0.030	0.014	19.832	-0.003	-0.003	0.000	0.000	0.000	0.000
482	A	674	HOH	0	0.004	-0.003	21.898	0.005	0.005	0.000	0.000	0.000	0.000
483	A	675	HOH	0	0.023	0.006	23.275	-0.010	-0.010	0.000	0.000	0.000	0.000
484	A	676	HOH	0	-0.014	-0.009	21.701	0.008	0.008	0.000	0.000	0.000	0.000
485	A	677	HOH	0	-0.015	-0.017	27.571	0.008	0.008	0.000	0.000	0.000	0.000
486	A	678	HOH	0	0.015	0.001	36.704	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	679	HOH	0	0.003	0.005	25.624	-0.002	-0.002	0.000	0.000	0.000	0.000
488	A	680	HOH	0	-0.018	-0.019	41.328	0.001	0.001	0.000	0.000	0.000	0.000
490	A	682	HOH	0	-0.046	-0.042	30.722	0.001	0.001	0.000	0.000	0.000	0.000
491	A	683	HOH	0	-0.024	-0.013	17.579	-0.002	-0.002	0.000	0.000	0.000	0.000
492	A	684	HOH	0	-0.020	-0.017	14.725	0.002	0.002	0.000	0.000	0.000	0.000
493	A	685	HOH	0	-0.037	-0.030	28.537	0.011	0.011	0.000	0.000	0.000	0.000
494	A	686	HOH	0	-0.026	-0.026	40.135	0.003	0.003	0.000	0.000	0.000	0.000
496	A	688	HOH	0	-0.014	-0.009	41.451	0.003	0.003	0.000	0.000	0.000	0.000
497	A	689	HOH	0	-0.017	-0.009	38.497	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	690	HOH	0	-0.012	-0.015	26.974	-0.009	-0.009	0.000	0.000	0.000	0.000
499	A	691	HOH	0	-0.026	-0.023	21.226	0.008	0.008	0.000	0.000	0.000	0.000
500	A	692	HOH	0	-0.023	-0.029	29.387	0.009	0.009	0.000	0.000	0.000	0.000
501	A	693	HOH	0	-0.027	-0.029	18.152	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	694	HOH	0	-0.011	-0.007	15.011	0.029	0.029	0.000	0.000	0.000	0.000
503	A	695	HOH	0	-0.006	-0.008	24.526	0.008	0.008	0.000	0.000	0.000	0.000
504	A	696	HOH	0	-0.026	-0.006	23.960	0.008	0.008	0.000	0.000	0.000	0.000
505	A	697	HOH	0	-0.016	-0.018	13.112	0.019	0.019	0.000	0.000	0.000	0.000
507	A	699	HOH	0	-0.020	-0.016	21.122	-0.023	-0.023	0.000	0.000	0.000	0.000
508	A	700	HOH	0	0.000	-0.002	36.232	0.001	0.001	0.000	0.000	0.000	0.000
509	A	701	HOH	0	-0.017	-0.023	26.699	0.002	0.002	0.000	0.000	0.000	0.000
510	A	702	HOH	0	-0.026	-0.034	23.760	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	703	HOH	0	-0.002	-0.013	39.587	-0.003	-0.003	0.000	0.000	0.000	0.000
513	A	705	HOH	0	0.014	-0.003	39.278	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	706	HOH	0	0.012	0.002	33.768	-0.004	-0.004	0.000	0.000	0.000	0.000
515	A	707	HOH	0	-0.043	-0.038	16.817	-0.003	-0.003	0.000	0.000	0.000	0.000
516	A	708	HOH	0	-0.039	-0.034	43.256	-0.002	-0.002	0.000	0.000	0.000	0.000
517	A	709	HOH	0	-0.003	-0.002	37.848	-0.002	-0.002	0.000	0.000	0.000	0.000
518	A	710	HOH	0	-0.023	-0.021	21.841	0.002	0.002	0.000	0.000	0.000	0.000
519	A	711	HOH	0	0.003	-0.001	14.674	0.006	0.006	0.000	0.000	0.000	0.000
520	A	712	HOH	0	-0.010	-0.005	9.158	-0.067	-0.067	0.000	0.000	0.000	0.000
521	A	713	HOH	0	-0.029	-0.028	22.241	-0.013	-0.013	0.000	0.000	0.000	0.000
522	A	714	HOH	0	-0.002	-0.010	37.596	-0.004	-0.004	0.000	0.000	0.000	0.000
523	A	715	HOH	0	-0.005	-0.011	27.384	0.005	0.005	0.000	0.000	0.000	0.000
524	A	716	HOH	0	-0.052	-0.051	26.020	-0.005	-0.005	0.000	0.000	0.000	0.000
525	A	717	HOH	0	-0.003	-0.003	12.702	0.002	0.002	0.000	0.000	0.000	0.000
526	A	718	HOH	0	-0.019	-0.018	21.114	0.007	0.007	0.000	0.000	0.000	0.000
527	A	719	HOH	0	-0.020	-0.016	10.472	0.006	0.006	0.000	0.000	0.000	0.000
528	A	720	HOH	0	-0.006	-0.010	23.463	0.005	0.005	0.000	0.000	0.000	0.000
529	A	721	HOH	0	-0.064	-0.047	23.025	-0.006	-0.006	0.000	0.000	0.000	0.000
531	A	723	HOH	0	-0.003	-0.011	43.822	0.000	0.000	0.000	0.000	0.000	0.000
532	A	724	HOH	0	0.013	0.005	6.239	0.346	0.346	0.000	0.000	0.000	0.000
533	A	725	HOH	0	-0.001	-0.013	17.706	0.000	0.000	0.000	0.000	0.000	0.000
534	A	726	HOH	0	0.004	-0.004	19.541	0.011	0.011	0.000	0.000	0.000	0.000
535	A	727	HOH	0	-0.004	-0.008	40.144	-0.003	-0.003	0.000	0.000	0.000	0.000
536	A	728	HOH	0	0.003	0.003	22.046	-0.006	-0.006	0.000	0.000	0.000	0.000
537	A	729	HOH	0	-0.018	-0.012	28.292	-0.008	-0.008	0.000	0.000	0.000	0.000
538	A	730	HOH	0	-0.020	-0.018	35.911	0.001	0.001	0.000	0.000	0.000	0.000
539	A	731	HOH	0	-0.022	-0.022	31.645	-0.007	-0.007	0.000	0.000	0.000	0.000
540	A	732	HOH	0	-0.029	-0.023	17.477	0.002	0.002	0.000	0.000	0.000	0.000
541	A	733	HOH	0	-0.039	-0.033	18.919	0.023	0.023	0.000	0.000	0.000	0.000
542	A	734	HOH	0	-0.015	-0.018	24.832	0.014	0.014	0.000	0.000	0.000	0.000
543	A	735	HOH	0	-0.001	-0.004	18.713	0.005	0.005	0.000	0.000	0.000	0.000
544	A	736	HOH	0	0.007	-0.008	26.967	-0.004	-0.004	0.000	0.000	0.000	0.000
545	A	737	HOH	0	-0.027	-0.032	29.709	-0.001	-0.001	0.000	0.000	0.000	0.000
546	A	738	HOH	0	-0.019	-0.018	16.906	0.002	0.002	0.000	0.000	0.000	0.000
547	A	739	HOH	0	-0.002	-0.003	13.371	-0.030	-0.030	0.000	0.000	0.000	0.000
548	A	740	HOH	0	0.002	-0.003	42.943	0.001	0.001	0.000	0.000	0.000	0.000
549	A	741	HOH	0	-0.027	-0.027	26.166	0.008	0.008	0.000	0.000	0.000	0.000
550	A	742	HOH	0	0.004	0.004	30.439	-0.001	-0.001	0.000	0.000	0.000	0.000
551	A	743	HOH	0	-0.011	-0.003	26.521	-0.003	-0.003	0.000	0.000	0.000	0.000
552	A	744	HOH	0	-0.015	-0.019	28.288	-0.003	-0.003	0.000	0.000	0.000	0.000
553	A	745	HOH	0	0.013	0.015	33.113	-0.004	-0.004	0.000	0.000	0.000	0.000
554	A	746	HOH	0	0.024	0.003	38.994	0.001	0.001	0.000	0.000	0.000	0.000
555	A	747	HOH	0	0.004	-0.003	39.670	-0.004	-0.004	0.000	0.000	0.000	0.000
556	A	748	HOH	0	0.000	-0.005	9.995	-0.064	-0.064	0.000	0.000	0.000	0.000
557	A	749	HOH	0	-0.012	-0.015	25.722	-0.002	-0.002	0.000	0.000	0.000	0.000
558	A	750	HOH	0	0.023	0.003	23.310	0.003	0.003	0.000	0.000	0.000	0.000
559	A	751	HOH	0	-0.003	-0.007	22.579	0.021	0.021	0.000	0.000	0.000	0.000
560	A	752	HOH	0	0.034	0.022	15.506	0.025	0.025	0.000	0.000	0.000	0.000
561	A	753	HOH	0	0.002	-0.003	8.779	0.115	0.115	0.000	0.000	0.000	0.000
562	A	754	HOH	0	0.031	0.017	41.477	0.001	0.001	0.000	0.000	0.000	0.000
563	A	755	HOH	0	0.004	-0.008	39.056	-0.003	-0.003	0.000	0.000	0.000	0.000
564	A	756	HOH	0	-0.017	-0.014	18.590	0.023	0.023	0.000	0.000	0.000	0.000
565	A	757	HOH	0	-0.016	-0.020	34.353	0.000	0.000	0.000	0.000	0.000	0.000
566	A	758	HOH	0	-0.011	-0.013	9.958	-0.095	-0.095	0.000	0.000	0.000	0.000
567	A	759	HOH	0	-0.013	-0.011	17.741	-0.001	-0.001	0.000	0.000	0.000	0.000
568	A	760	HOH	0	-0.018	-0.010	34.751	-0.005	-0.005	0.000	0.000	0.000	0.000
569	A	761	HOH	0	-0.004	-0.008	9.901	0.067	0.067	0.000	0.000	0.000	0.000
570	A	762	HOH	0	-0.006	-0.012	36.175	0.000	0.000	0.000	0.000	0.000	0.000
571	A	763	HOH	0	-0.008	-0.009	45.036	-0.001	-0.001	0.000	0.000	0.000	0.000
572	A	764	HOH	0	0.017	0.009	43.888	0.000	0.000	0.000	0.000	0.000	0.000
573	A	765	HOH	0	0.014	0.006	43.292	-0.001	-0.001	0.000	0.000	0.000	0.000
574	A	766	HOH	0	-0.002	0.005	12.043	0.041	0.041	0.000	0.000	0.000	0.000
575	A	767	HOH	0	-0.012	-0.003	11.036	-0.002	-0.002	0.000	0.000	0.000	0.000
576	A	768	HOH	0	-0.025	-0.021	13.410	-0.014	-0.014	0.000	0.000	0.000	0.000
577	A	769	HOH	0	0.012	0.002	29.394	0.010	0.010	0.000	0.000	0.000	0.000
578	A	770	HOH	0	-0.001	-0.002	30.221	-0.007	-0.007	0.000	0.000	0.000	0.000
579	A	771	HOH	0	-0.042	-0.023	47.414	-0.001	-0.001	0.000	0.000	0.000	0.000
580	A	772	HOH	0	-0.042	-0.035	27.866	-0.001	-0.001	0.000	0.000	0.000	0.000
581	A	773	HOH	0	-0.022	-0.016	40.588	-0.001	-0.001	0.000	0.000	0.000	0.000
582	A	774	HOH	0	0.004	-0.002	24.882	-0.015	-0.015	0.000	0.000	0.000	0.000
583	A	775	HOH	0	-0.008	-0.001	49.060	0.000	0.000	0.000	0.000	0.000	0.000
584	A	776	HOH	0	-0.006	0.001	28.039	0.003	0.003	0.000	0.000	0.000	0.000
585	A	777	HOH	0	-0.022	-0.025	6.314	0.065	0.065	0.000	0.000	0.000	0.000
586	A	778	HOH	0	-0.055	-0.033	44.846	-0.003	-0.003	0.000	0.000	0.000	0.000
587	A	779	HOH	0	-0.012	-0.007	25.580	-0.003	-0.003	0.000	0.000	0.000	0.000
588	A	780	HOH	0	0.003	-0.001	32.492	0.001	0.001	0.000	0.000	0.000	0.000
589	A	781	HOH	0	-0.022	-0.022	8.847	-0.177	-0.177	0.000	0.000	0.000	0.000

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