FMO DATABASE

FMODB ID: ZYVGN

Calculation Name: 7CB7-A-Xray344

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	-5658812.609424
FMO2-HF: Nuclear repulsion	5514495.003425
FMO2-HF: Total energy	-144317.605998
FMO2-MP2: Total energy	-144719.303072

3D Structure

Snapshot

Ligand structure

K36

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.
-113.470244	-90.234140	76.612683	-29.295008	-70.553778	0.050628

Interactive mode: IFIE and PIEDA for fragment #308(A:402:K36)

Summations of interaction energy for fragment #308(A:402:K36)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-157.984	-135.102	113.096	-48.254	-87.724	-0.099

Interaction energy analysis for fragmet #308(A:402:K36)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.089 / q_NPA : -0.096

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	-0.042	0.000	3.232	-1.004	-0.325	0.010	-0.167	-0.522	0.000
33	A	28	ASN	0	-0.009	-0.023	4.942	-1.178	-1.088	-0.001	-0.004	-0.085	0.000
46	A	41	HIS	0	-0.033	-0.034	2.274	-2.385	1.171	3.524	-1.971	-5.109	-0.003
47	A	42	VAL	0	0.055	0.027	4.491	0.224	0.406	-0.001	-0.018	-0.163	0.000
49	A	44	CYS	0	-0.059	-0.002	4.469	-0.055	0.041	-0.001	-0.007	-0.087	0.000
54	A	49	MET	0	-0.031	-0.010	2.365	-2.223	-1.284	3.156	-0.639	-3.456	0.001
55	A	50	LEU	0	0.020	0.027	3.635	-1.500	-1.052	0.015	-0.133	-0.329	-0.001
57	A	52	PRO	0	0.017	0.040	3.867	0.209	0.348	0.000	-0.019	-0.121	0.000
59	A	54	TYR	0	0.046	-0.024	3.259	-0.299	0.231	0.032	-0.144	-0.419	0.000
145	A	140	PHE	0	-0.025	0.012	2.680	-2.823	-1.555	1.436	-0.897	-1.807	0.011
146	A	141	LEU	0	0.080	0.074	3.393	-6.683	-4.532	0.145	-0.875	-1.422	0.000
147	A	142	ASN	0	0.048	0.025	2.145	-2.358	2.911	7.734	-4.237	-8.766	-0.004
148	A	143	GLY	0	0.048	0.041	2.541	-0.635	-0.416	1.348	0.121	-1.689	0.004
149	A	144	SER	0	0.016	0.006	2.440	-0.216	1.537	1.311	-0.388	-2.677	0.002
151	A	146	GLY	0	0.049	0.002	3.569	-2.158	-0.591	0.000	-0.538	-1.027	0.001
168	A	163	HIS	0	-0.004	0.000	1.816	-19.044	-21.516	9.835	-3.535	-3.828	0.040
169	A	164	HIS	0	-0.014	0.000	3.528	-2.399	-1.495	0.007	-0.266	-0.644	-0.001
170	A	165	MET	0	0.019	0.002	2.114	-20.286	-17.495	14.532	-6.240	-11.083	-0.017
171	A	166	GLU	-1	-0.678	-0.755	1.868	-21.926	-23.868	15.648	-3.405	-10.301	-0.020
172	A	167	LEU	0	0.020	0.028	2.470	-8.779	-6.770	1.424	-1.188	-2.245	-0.017
177	A	172	HIS	0	-0.043	-0.031	2.846	-1.026	0.922	0.191	-0.761	-1.377	0.005
186	A	181	PHE	0	0.053	0.006	4.403	0.022	0.124	-0.001	-0.005	-0.095	0.000
192	A	187	ASP	-1	-0.705	-0.777	2.444	-3.408	-2.584	1.142	-0.571	-1.396	0.003
193	A	188	ARG	1	0.784	0.874	2.394	1.025	1.520	3.084	-0.482	-3.096	-0.011
194	A	189	GLN	0	0.071	0.056	1.839	-13.356	-13.838	11.958	-3.362	-8.113	-0.043
195	A	190	THR	0	-0.001	-0.015	3.143	1.594	1.637	0.087	0.438	-0.569	0.000
197	A	192	GLN	0	0.041	0.037	4.524	1.066	1.197	-0.001	-0.002	-0.128	0.000
325	A	517	HOH	0	0.018	0.008	1.798	-12.135	-15.069	9.763	-4.121	-2.708	-0.044
337	A	529	HOH	0	-0.032	-0.052	1.906	0.121	1.007	2.395	-1.692	-1.589	-0.013
345	A	537	HOH	0	-0.033	-0.028	3.846	-0.201	0.010	0.001	-0.089	-0.123	0.000
352	A	544	HOH	0	-0.032	-0.036	4.593	-0.140	-0.107	-0.001	-0.001	-0.032	0.000
377	A	569	HOH	0	0.002	-0.006	2.529	-0.577	0.998	0.945	-1.075	-1.444	-0.010
381	A	573	HOH	0	-0.004	-0.004	4.108	-0.298	-0.202	0.000	-0.008	-0.088	0.000
385	A	577	HOH	0	-0.023	-0.016	4.342	0.777	0.822	-0.001	-0.007	-0.037	0.000
396	A	588	HOH	0	-0.038	-0.042	1.818	-12.228	-13.933	10.370	-4.551	-4.114	0.018
469	A	661	HOH	0	-0.042	-0.034	4.654	0.097	0.127	-0.001	-0.001	-0.028	0.000
481	A	673	HOH	0	0.005	-0.006	4.454	-0.339	-0.289	-0.001	-0.006	-0.043	0.000
489	A	681	HOH	0	-0.020	-0.023	2.522	-4.722	-2.143	1.250	-1.694	-2.135	-0.013
495	A	687	HOH	0	-0.052	-0.046	2.730	-2.909	-1.262	0.550	-1.023	-1.174	-0.011
506	A	698	HOH	0	0.003	-0.011	4.033	0.846	0.904	-0.001	-0.007	-0.051	0.000
512	A	704	HOH	0	0.034	0.020	1.749	-13.348	-17.376	10.935	-4.033	-2.874	0.029
530	A	722	HOH	0	-0.043	-0.050	2.823	-1.649	-0.547	0.278	-0.651	-0.730	-0.005
1	A	-4	GLY	0	0.027	0.030	33.335	-0.008	-0.008	0.000	0.000	0.000	0.000
2	A	-3	SER	0	-0.027	-0.026	28.444	0.007	0.007	0.000	0.000	0.000	0.000
3	A	-2	GLY	0	0.044	0.039	29.005	0.031	0.031	0.000	0.000	0.000	0.000
4	A	-1	GLY	0	0.052	0.050	31.498	-0.016	-0.016	0.000	0.000	0.000	0.000
5	A	0	GLY	0	0.039	0.012	31.640	0.018	0.018	0.000	0.000	0.000	0.000
6	A	1	SER	0	-0.046	-0.033	31.142	0.004	0.004	0.000	0.000	0.000	0.000
7	A	2	GLY	0	0.078	0.044	27.447	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	3	PHE	0	-0.032	0.027	24.355	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	4	ARG	1	0.941	0.968	22.355	-0.483	-0.483	0.000	0.000	0.000	0.000
10	A	5	LYS	1	0.825	0.906	15.386	-1.194	-1.194	0.000	0.000	0.000	0.000
11	A	6	MET	0	-0.025	0.027	19.504	0.081	0.081	0.000	0.000	0.000	0.000
12	A	7	ALA	0	0.071	0.044	17.691	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	8	PHE	0	0.012	0.004	19.386	-0.135	-0.135	0.000	0.000	0.000	0.000
14	A	9	PRO	0	-0.019	-0.027	19.995	0.098	0.098	0.000	0.000	0.000	0.000
15	A	10	SER	0	0.033	-0.003	17.694	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	11	GLY	0	0.042	0.034	19.395	0.024	0.024	0.000	0.000	0.000	0.000
17	A	12	LYS	1	0.837	0.914	21.516	-0.658	-0.658	0.000	0.000	0.000	0.000
18	A	13	VAL	0	0.034	0.030	15.329	-0.057	-0.057	0.000	0.000	0.000	0.000
19	A	14	GLU	-1	-0.818	-0.898	16.576	1.224	1.224	0.000	0.000	0.000	0.000
20	A	15	GLY	0	-0.104	-0.041	17.378	0.000	0.000	0.000	0.000	0.000	0.000
21	A	16	CYS	0	-0.026	-0.004	17.187	-0.118	-0.118	0.000	0.000	0.000	0.000
22	A	17	MET	0	-0.011	0.037	10.800	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	18	VAL	0	0.004	0.015	12.700	-0.141	-0.141	0.000	0.000	0.000	0.000
24	A	19	GLN	0	0.026	0.010	8.936	0.417	0.417	0.000	0.000	0.000	0.000
25	A	20	VAL	0	-0.016	-0.015	8.998	-0.211	-0.211	0.000	0.000	0.000	0.000
26	A	21	THR	0	0.003	0.001	8.313	0.070	0.070	0.000	0.000	0.000	0.000
27	A	22	CYS	0	-0.088	-0.040	9.951	-0.120	-0.120	0.000	0.000	0.000	0.000
28	A	23	GLY	0	0.030	0.032	10.891	0.016	0.016	0.000	0.000	0.000	0.000
29	A	24	THR	0	-0.002	-0.009	10.418	-0.054	-0.054	0.000	0.000	0.000	0.000
30	A	25	THR	0	-0.065	0.004	5.531	0.470	0.470	0.000	0.000	0.000	0.000
31	A	26	THR	0	0.000	-0.005	5.685	-0.236	-0.236	0.000	0.000	0.000	0.000
34	A	29	GLY	0	0.011	0.001	7.710	-0.318	-0.318	0.000	0.000	0.000	0.000
35	A	30	LEU	0	-0.006	0.002	10.646	0.126	0.126	0.000	0.000	0.000	0.000
36	A	31	TRP	0	-0.013	-0.017	13.946	-0.135	-0.135	0.000	0.000	0.000	0.000
37	A	32	LEU	0	0.032	0.018	17.179	0.031	0.031	0.000	0.000	0.000	0.000
38	A	33	ASP	-1	-0.707	-0.809	20.292	0.370	0.370	0.000	0.000	0.000	0.000
39	A	34	ASP	-1	-0.793	-0.862	22.509	0.306	0.306	0.000	0.000	0.000	0.000
40	A	35	VAL	0	-0.021	-0.008	18.260	-0.041	-0.041	0.000	0.000	0.000	0.000
41	A	36	VAL	0	0.006	0.008	13.428	0.078	0.078	0.000	0.000	0.000	0.000
42	A	37	TYR	0	-0.024	-0.020	14.120	-0.140	-0.140	0.000	0.000	0.000	0.000
43	A	38	CYS	0	0.005	-0.006	8.792	0.273	0.273	0.000	0.000	0.000	0.000
44	A	39	PRO	0	0.053	0.027	5.682	-0.043	-0.043	0.000	0.000	0.000	0.000
45	A	40	ARG	1	0.808	0.895	6.291	1.269	1.269	0.000	0.000	0.000	0.000
48	A	43	ILE	0	-0.009	0.000	7.605	0.264	0.264	0.000	0.000	0.000	0.000
50	A	45	THR	0	0.060	0.044	6.796	0.287	0.287	0.000	0.000	0.000	0.000
51	A	46	SER	0	0.011	-0.010	6.056	-0.326	-0.326	0.000	0.000	0.000	0.000
52	A	47	GLU	-1	-0.695	-0.786	6.632	-0.830	-0.830	0.000	0.000	0.000	0.000
53	A	48	ASP	-1	-0.756	-0.821	7.046	-0.868	-0.868	0.000	0.000	0.000	0.000
56	A	51	ASN	0	-0.020	0.010	6.369	-0.167	-0.167	0.000	0.000	0.000	0.000
58	A	53	ASN	0	-0.004	-0.009	7.078	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	55	GLU	-1	-0.737	-0.820	9.879	-0.268	-0.268	0.000	0.000	0.000	0.000
61	A	56	ASP	-1	-0.761	-0.830	13.167	-0.407	-0.407	0.000	0.000	0.000	0.000
62	A	57	LEU	0	-0.051	-0.019	8.310	0.043	0.043	0.000	0.000	0.000	0.000
63	A	58	LEU	0	0.025	0.020	12.094	0.080	0.080	0.000	0.000	0.000	0.000
64	A	59	ILE	0	-0.012	0.011	13.463	0.074	0.074	0.000	0.000	0.000	0.000
65	A	60	ARG	1	0.796	0.894	15.087	0.447	0.447	0.000	0.000	0.000	0.000
66	A	61	LYS	1	0.798	0.936	11.574	0.233	0.233	0.000	0.000	0.000	0.000
67	A	62	SER	0	0.032	-0.004	16.280	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	63	ASN	0	-0.006	-0.010	18.155	0.010	0.010	0.000	0.000	0.000	0.000
69	A	64	HIS	0	0.026	0.013	18.739	0.041	0.041	0.000	0.000	0.000	0.000
70	A	65	ASN	0	-0.002	-0.005	15.698	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	66	PHE	0	0.043	0.038	12.081	0.024	0.024	0.000	0.000	0.000	0.000
72	A	67	LEU	0	0.011	0.026	14.056	0.006	0.006	0.000	0.000	0.000	0.000
73	A	68	VAL	0	0.008	0.003	13.151	0.089	0.089	0.000	0.000	0.000	0.000
74	A	69	GLN	0	0.014	0.006	13.955	-0.065	-0.065	0.000	0.000	0.000	0.000
75	A	70	ALA	0	0.056	0.040	14.566	0.132	0.132	0.000	0.000	0.000	0.000
76	A	71	GLY	0	0.040	0.017	16.166	-0.077	-0.077	0.000	0.000	0.000	0.000
77	A	72	ASN	0	-0.054	-0.032	17.313	0.017	0.017	0.000	0.000	0.000	0.000
78	A	73	VAL	0	-0.019	-0.002	19.625	-0.062	-0.062	0.000	0.000	0.000	0.000
79	A	74	GLN	0	0.018	0.007	18.420	0.021	0.021	0.000	0.000	0.000	0.000
80	A	75	LEU	0	0.000	0.013	17.461	-0.030	-0.030	0.000	0.000	0.000	0.000
81	A	76	ARG	1	0.878	0.924	18.896	-0.228	-0.228	0.000	0.000	0.000	0.000
82	A	77	VAL	0	0.011	0.009	16.819	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	78	ILE	0	-0.052	-0.019	20.187	-0.028	-0.028	0.000	0.000	0.000	0.000
84	A	79	GLY	0	0.017	0.022	21.759	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	80	HIS	0	-0.003	0.013	16.200	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	81	SER	0	-0.009	0.015	16.837	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	82	MET	0	-0.001	0.017	11.040	-0.035	-0.035	0.000	0.000	0.000	0.000
88	A	83	GLN	0	0.017	0.013	13.562	0.070	0.070	0.000	0.000	0.000	0.000
89	A	84	ASN	0	-0.018	-0.005	12.531	-0.039	-0.039	0.000	0.000	0.000	0.000
90	A	85	CYS	0	-0.042	0.006	7.244	-0.169	-0.169	0.000	0.000	0.000	0.000
91	A	86	VAL	0	0.001	0.008	8.231	-0.178	-0.178	0.000	0.000	0.000	0.000
92	A	87	LEU	0	-0.029	-0.012	10.590	-0.033	-0.033	0.000	0.000	0.000	0.000
93	A	88	LYS	1	0.873	0.938	12.317	-0.044	-0.044	0.000	0.000	0.000	0.000
94	A	89	LEU	0	0.010	-0.005	13.215	-0.065	-0.065	0.000	0.000	0.000	0.000
95	A	90	LYS	1	0.844	0.928	17.389	-0.176	-0.176	0.000	0.000	0.000	0.000
96	A	91	VAL	0	0.038	0.015	18.490	-0.025	-0.025	0.000	0.000	0.000	0.000
97	A	92	ASP	-1	-0.790	-0.824	21.431	0.296	0.296	0.000	0.000	0.000	0.000
98	A	93	THR	0	-0.011	-0.011	23.127	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	94	ALA	0	0.010	0.007	23.006	0.029	0.029	0.000	0.000	0.000	0.000
100	A	95	ASN	0	0.015	-0.002	19.889	-0.033	-0.033	0.000	0.000	0.000	0.000
101	A	96	PRO	0	-0.010	-0.001	23.081	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	97	LYS	1	0.883	0.942	21.853	-0.768	-0.768	0.000	0.000	0.000	0.000
103	A	98	THR	0	-0.022	0.005	22.353	0.071	0.071	0.000	0.000	0.000	0.000
104	A	99	PRO	0	-0.006	0.017	21.484	-0.045	-0.045	0.000	0.000	0.000	0.000
105	A	100	LYS	1	0.879	0.942	24.516	-0.415	-0.415	0.000	0.000	0.000	0.000
106	A	101	TYR	0	-0.096	-0.058	21.745	0.062	0.062	0.000	0.000	0.000	0.000
107	A	102	LYS	1	0.901	0.940	22.449	-0.490	-0.490	0.000	0.000	0.000	0.000
108	A	103	PHE	0	0.016	0.017	18.652	0.097	0.097	0.000	0.000	0.000	0.000
109	A	104	VAL	0	0.000	0.015	19.819	-0.088	-0.088	0.000	0.000	0.000	0.000
110	A	105	ARG	1	0.824	0.883	14.055	-0.112	-0.112	0.000	0.000	0.000	0.000
111	A	106	ILE	0	-0.025	0.005	16.139	-0.058	-0.058	0.000	0.000	0.000	0.000
112	A	107	GLN	0	0.057	0.032	19.593	-0.064	-0.064	0.000	0.000	0.000	0.000
113	A	108	PRO	0	0.015	0.001	19.148	0.080	0.080	0.000	0.000	0.000	0.000
114	A	109	GLY	0	0.004	0.010	19.361	-0.051	-0.051	0.000	0.000	0.000	0.000
115	A	110	GLN	0	0.015	0.016	20.321	0.016	0.016	0.000	0.000	0.000	0.000
116	A	111	THR	0	-0.019	-0.029	17.823	0.082	0.082	0.000	0.000	0.000	0.000
117	A	112	PHE	0	-0.021	0.000	11.859	-0.084	-0.084	0.000	0.000	0.000	0.000
118	A	113	SER	0	0.011	0.002	15.586	0.090	0.090	0.000	0.000	0.000	0.000
119	A	114	VAL	0	0.012	0.006	9.232	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	115	LEU	0	-0.023	0.001	12.443	-0.166	-0.166	0.000	0.000	0.000	0.000
121	A	116	ALA	0	0.055	0.051	8.625	0.241	0.241	0.000	0.000	0.000	0.000
122	A	117	CYS	0	-0.048	-0.017	8.816	-1.004	-1.004	0.000	0.000	0.000	0.000
123	A	118	TYR	0	0.029	-0.004	5.260	1.915	1.915	0.000	0.000	0.000	0.000
124	A	119	ASN	0	-0.008	-0.002	7.244	-0.365	-0.365	0.000	0.000	0.000	0.000
125	A	120	GLY	0	0.027	0.019	8.780	-0.365	-0.365	0.000	0.000	0.000	0.000
126	A	121	SER	0	-0.049	-0.010	10.738	-0.368	-0.368	0.000	0.000	0.000	0.000
127	A	122	PRO	0	0.001	-0.026	11.654	0.382	0.382	0.000	0.000	0.000	0.000
128	A	123	SER	0	-0.017	0.015	11.238	-0.207	-0.207	0.000	0.000	0.000	0.000
129	A	124	GLY	0	0.023	0.016	12.809	-0.262	-0.262	0.000	0.000	0.000	0.000
130	A	125	VAL	0	-0.033	-0.019	12.973	0.265	0.265	0.000	0.000	0.000	0.000
131	A	126	TYR	0	-0.006	-0.003	7.389	-0.360	-0.360	0.000	0.000	0.000	0.000
132	A	127	GLN	0	0.007	0.023	14.403	0.028	0.028	0.000	0.000	0.000	0.000
133	A	128	CYS	0	-0.028	0.003	11.605	0.206	0.206	0.000	0.000	0.000	0.000
134	A	129	ALA	0	0.037	0.021	14.270	-0.126	-0.126	0.000	0.000	0.000	0.000
135	A	130	MET	0	0.012	0.036	13.498	0.119	0.119	0.000	0.000	0.000	0.000
136	A	131	ARG	1	0.737	0.834	13.821	-0.614	-0.614	0.000	0.000	0.000	0.000
137	A	132	PRO	0	0.008	0.014	16.403	-0.028	-0.028	0.000	0.000	0.000	0.000
138	A	133	ASN	0	-0.018	0.033	14.411	0.113	0.113	0.000	0.000	0.000	0.000
139	A	134	PHE	0	-0.010	-0.014	14.314	-0.122	-0.122	0.000	0.000	0.000	0.000
140	A	135	THR	0	0.010	0.014	10.780	0.075	0.075	0.000	0.000	0.000	0.000
141	A	136	ILE	0	-0.014	-0.011	8.207	-0.034	-0.034	0.000	0.000	0.000	0.000
142	A	137	LYS	1	0.867	0.927	9.262	-0.115	-0.115	0.000	0.000	0.000	0.000
143	A	138	GLY	0	0.045	0.030	7.391	-0.215	-0.215	0.000	0.000	0.000	0.000
144	A	139	SER	0	0.008	-0.003	7.078	-0.871	-0.871	0.000	0.000	0.000	0.000
152	A	147	SER	0	-0.060	-0.014	6.588	-0.740	-0.740	0.000	0.000	0.000	0.000
153	A	148	VAL	0	-0.009	-0.017	8.536	-0.083	-0.083	0.000	0.000	0.000	0.000
154	A	149	GLY	0	-0.019	-0.017	11.243	0.254	0.254	0.000	0.000	0.000	0.000
155	A	150	PHE	0	-0.001	-0.019	13.491	-0.278	-0.278	0.000	0.000	0.000	0.000
156	A	151	ASN	0	0.022	0.007	17.267	0.047	0.047	0.000	0.000	0.000	0.000
157	A	152	ILE	0	-0.010	-0.003	20.611	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	153	ASP	-1	-0.765	-0.799	23.669	0.546	0.546	0.000	0.000	0.000	0.000
159	A	154	TYR	0	0.009	0.002	27.275	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	155	ASP	-1	-0.784	-0.851	27.991	0.469	0.469	0.000	0.000	0.000	0.000
161	A	156	CYS	0	0.023	0.029	25.365	0.021	0.021	0.000	0.000	0.000	0.000
162	A	157	VAL	0	0.013	0.020	19.434	0.011	0.011	0.000	0.000	0.000	0.000
163	A	158	SER	0	0.005	0.001	21.553	-0.058	-0.058	0.000	0.000	0.000	0.000
164	A	159	PHE	0	0.035	0.007	16.010	0.083	0.083	0.000	0.000	0.000	0.000
165	A	160	CYS	0	-0.022	-0.007	16.173	-0.070	-0.070	0.000	0.000	0.000	0.000
166	A	161	TYR	0	0.006	0.023	6.763	-0.712	-0.712	0.000	0.000	0.000	0.000
167	A	162	MET	0	0.009	0.018	8.919	0.010	0.010	0.000	0.000	0.000	0.000
173	A	168	PRO	0	0.008	0.005	4.973	-0.651	-0.651	0.000	0.000	0.000	0.000
174	A	169	THR	0	-0.042	-0.018	5.903	0.336	0.336	0.000	0.000	0.000	0.000
175	A	170	GLY	0	0.006	0.022	6.174	0.443	0.443	0.000	0.000	0.000	0.000
176	A	171	VAL	0	-0.029	0.013	6.355	0.842	0.842	0.000	0.000	0.000	0.000
178	A	173	ALA	0	0.032	0.003	6.378	-1.286	-1.286	0.000	0.000	0.000	0.000
179	A	174	GLY	0	0.004	-0.008	6.461	0.344	0.344	0.000	0.000	0.000	0.000
180	A	175	THR	0	-0.018	0.003	8.041	-0.318	-0.318	0.000	0.000	0.000	0.000
181	A	176	ASP	-1	-0.685	-0.803	10.509	0.580	0.580	0.000	0.000	0.000	0.000
182	A	177	LEU	0	-0.011	-0.007	12.874	-0.052	-0.052	0.000	0.000	0.000	0.000
183	A	178	GLU	-1	-0.790	-0.789	15.230	0.144	0.144	0.000	0.000	0.000	0.000
184	A	179	GLY	0	0.031	0.018	11.299	-0.103	-0.103	0.000	0.000	0.000	0.000
185	A	180	ASN	0	0.000	0.000	10.964	-0.278	-0.278	0.000	0.000	0.000	0.000
187	A	182	TYR	0	-0.056	-0.005	10.555	-0.070	-0.070	0.000	0.000	0.000	0.000
188	A	183	GLY	0	0.050	0.024	11.318	0.006	0.006	0.000	0.000	0.000	0.000
189	A	184	PRO	0	-0.037	0.002	12.249	-0.032	-0.032	0.000	0.000	0.000	0.000
190	A	185	PHE	0	-0.034	-0.009	7.249	-0.184	-0.184	0.000	0.000	0.000	0.000
191	A	186	VAL	0	0.037	0.020	5.740	0.170	0.170	0.000	0.000	0.000	0.000
196	A	191	ALA	0	0.032	0.019	5.701	-0.317	-0.317	0.000	0.000	0.000	0.000
198	A	193	ALA	0	0.034	0.011	8.282	-0.218	-0.218	0.000	0.000	0.000	0.000
199	A	194	ALA	0	0.007	0.023	11.053	0.131	0.131	0.000	0.000	0.000	0.000
200	A	195	GLY	0	0.011	0.020	13.104	-0.077	-0.077	0.000	0.000	0.000	0.000
201	A	196	THR	0	-0.008	-0.024	16.291	0.020	0.020	0.000	0.000	0.000	0.000
202	A	197	ASP	-1	-0.751	-0.826	16.488	0.268	0.268	0.000	0.000	0.000	0.000
203	A	198	THR	0	-0.024	-0.025	18.418	-0.035	-0.035	0.000	0.000	0.000	0.000
204	A	199	THR	0	-0.036	-0.024	20.831	0.076	0.076	0.000	0.000	0.000	0.000
205	A	200	ILE	0	-0.038	-0.007	18.987	-0.026	-0.026	0.000	0.000	0.000	0.000
206	A	201	THR	0	-0.006	-0.042	23.498	0.027	0.027	0.000	0.000	0.000	0.000
207	A	202	VAL	0	0.029	0.016	26.027	0.002	0.002	0.000	0.000	0.000	0.000
208	A	203	ASN	0	0.006	-0.010	21.641	-0.026	-0.026	0.000	0.000	0.000	0.000
209	A	204	VAL	0	-0.018	0.017	25.135	0.006	0.006	0.000	0.000	0.000	0.000
210	A	205	LEU	0	0.010	0.002	26.972	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	206	ALA	0	0.013	0.014	27.458	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	207	TRP	0	-0.017	-0.013	25.947	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	208	LEU	0	0.023	0.014	28.233	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	209	TYR	0	-0.012	-0.030	31.587	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	210	ALA	0	0.031	0.017	29.387	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	211	ALA	0	-0.025	-0.004	31.348	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	212	VAL	0	0.003	0.003	32.702	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	213	ILE	0	-0.040	-0.003	33.646	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	214	ASN	0	-0.057	-0.015	31.235	0.001	0.001	0.000	0.000	0.000	0.000
220	A	215	GLY	0	0.027	0.028	35.014	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	216	ASP	-1	-0.787	-0.836	34.795	0.136	0.136	0.000	0.000	0.000	0.000
222	A	217	ARG	1	0.898	0.913	36.587	-0.132	-0.132	0.000	0.000	0.000	0.000
223	A	218	TRP	0	-0.038	-0.014	33.008	-0.016	-0.016	0.000	0.000	0.000	0.000
224	A	219	PHE	0	0.061	0.044	34.693	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	220	LEU	0	-0.013	0.034	36.946	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	221	ASN	0	-0.006	-0.019	39.543	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	222	ARG	1	0.963	0.982	42.546	-0.055	-0.055	0.000	0.000	0.000	0.000
228	A	223	PHE	0	-0.003	0.028	42.028	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	224	THR	0	0.028	0.022	43.295	0.006	0.006	0.000	0.000	0.000	0.000
230	A	225	THR	0	0.001	-0.003	38.920	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	226	THR	0	0.027	0.027	42.257	0.009	0.009	0.000	0.000	0.000	0.000
232	A	227	LEU	0	0.003	0.002	35.290	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	228	ASN	0	-0.034	-0.023	37.497	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	229	ASP	-1	-0.732	-0.814	38.421	0.000	0.000	0.000	0.000	0.000	0.000
235	A	230	PHE	0	-0.030	-0.006	32.054	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	231	ASN	0	0.019	0.005	33.381	0.003	0.003	0.000	0.000	0.000	0.000
237	A	232	LEU	0	0.007	0.011	33.717	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	233	VAL	0	-0.020	-0.010	34.409	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	234	ALA	0	0.003	-0.005	30.551	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	235	MET	0	0.000	0.001	29.790	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	236	LYS	1	0.888	0.963	29.708	0.036	0.036	0.000	0.000	0.000	0.000
242	A	237	TYR	0	0.004	-0.005	29.079	-0.022	-0.022	0.000	0.000	0.000	0.000
243	A	238	ASN	0	0.025	0.029	24.129	0.003	0.003	0.000	0.000	0.000	0.000
244	A	239	TYR	0	0.039	0.029	24.929	0.024	0.024	0.000	0.000	0.000	0.000
245	A	240	GLU	-1	-0.733	-0.766	23.890	0.034	0.034	0.000	0.000	0.000	0.000
246	A	241	PRO	0	-0.004	0.036	26.864	0.011	0.011	0.000	0.000	0.000	0.000
247	A	242	LEU	0	-0.003	0.012	29.343	0.028	0.028	0.000	0.000	0.000	0.000
248	A	243	THR	0	0.057	0.025	30.952	-0.015	-0.015	0.000	0.000	0.000	0.000
249	A	244	GLN	0	0.070	0.030	33.221	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	245	ASP	-1	-0.776	-0.845	32.216	0.198	0.198	0.000	0.000	0.000	0.000
251	A	246	HIS	0	-0.014	0.012	27.526	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	247	VAL	0	-0.003	0.002	31.849	0.015	0.015	0.000	0.000	0.000	0.000
253	A	248	ASP	-1	-0.759	-0.841	35.104	0.142	0.142	0.000	0.000	0.000	0.000
254	A	249	ILE	0	-0.012	0.004	29.632	0.013	0.013	0.000	0.000	0.000	0.000
255	A	250	LEU	0	0.004	0.017	30.537	0.024	0.024	0.000	0.000	0.000	0.000
256	A	251	GLY	0	0.047	0.033	33.648	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	252	PRO	0	-0.036	-0.025	34.876	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	253	LEU	0	0.036	0.029	30.899	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	254	SER	0	-0.049	-0.025	35.588	-0.012	-0.012	0.000	0.000	0.000	0.000
260	A	255	ALA	0	0.025	-0.002	38.289	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	256	GLN	0	-0.042	-0.002	35.614	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	257	THR	0	0.003	-0.002	37.039	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	258	GLY	0	0.049	0.052	40.238	-0.009	-0.009	0.000	0.000	0.000	0.000
264	A	259	ILE	0	-0.053	0.007	38.662	-0.013	-0.013	0.000	0.000	0.000	0.000
265	A	260	ALA	0	0.024	0.045	39.737	0.012	0.012	0.000	0.000	0.000	0.000
266	A	261	VAL	0	0.039	0.020	35.159	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	262	LEU	0	0.009	-0.004	37.049	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	263	ASP	-1	-0.772	-0.842	39.261	0.077	0.077	0.000	0.000	0.000	0.000
269	A	264	MET	0	0.000	0.025	34.202	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	265	CYS	0	-0.058	-0.024	35.004	0.001	0.001	0.000	0.000	0.000	0.000
271	A	266	ALA	0	0.010	0.011	36.066	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	267	SER	0	-0.026	-0.020	36.426	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	268	LEU	0	0.058	0.016	29.768	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	269	LYS	1	0.857	0.927	33.444	-0.038	-0.038	0.000	0.000	0.000	0.000
275	A	270	GLU	-1	-0.752	-0.822	35.394	0.006	0.006	0.000	0.000	0.000	0.000
276	A	271	LEU	0	-0.028	0.011	31.615	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	272	LEU	0	-0.040	-0.009	29.300	-0.012	-0.012	0.000	0.000	0.000	0.000
278	A	273	GLN	0	-0.114	-0.050	32.179	-0.026	-0.026	0.000	0.000	0.000	0.000
279	A	274	ASN	0	-0.015	0.001	35.403	-0.023	-0.023	0.000	0.000	0.000	0.000
280	A	275	GLY	0	0.033	0.040	31.868	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	276	MET	0	-0.020	-0.013	28.307	0.009	0.009	0.000	0.000	0.000	0.000
282	A	277	ASN	0	-0.049	-0.019	32.563	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	278	GLY	0	0.008	0.013	32.312	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	279	ARG	1	0.821	0.912	32.861	-0.096	-0.096	0.000	0.000	0.000	0.000
285	A	280	THR	0	0.022	0.000	28.863	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	281	ILE	0	0.004	0.009	29.192	-0.010	-0.010	0.000	0.000	0.000	0.000
287	A	282	LEU	0	0.001	0.012	27.923	0.018	0.018	0.000	0.000	0.000	0.000
288	A	283	GLY	0	-0.013	-0.002	26.979	0.040	0.040	0.000	0.000	0.000	0.000
289	A	284	SER	0	-0.047	-0.023	23.156	-0.023	-0.023	0.000	0.000	0.000	0.000
290	A	285	ALA	0	0.006	-0.012	25.277	-0.016	-0.016	0.000	0.000	0.000	0.000
291	A	286	LEU	0	-0.014	-0.010	21.172	-0.039	-0.039	0.000	0.000	0.000	0.000
292	A	287	LEU	0	-0.004	-0.018	24.996	0.031	0.031	0.000	0.000	0.000	0.000
293	A	288	GLU	-1	-0.787	-0.839	20.851	0.400	0.400	0.000	0.000	0.000	0.000
294	A	289	ASP	-1	-0.707	-0.796	19.979	0.381	0.381	0.000	0.000	0.000	0.000
295	A	290	GLU	-1	-0.698	-0.800	15.662	1.089	1.089	0.000	0.000	0.000	0.000
296	A	291	PHE	0	-0.005	0.002	19.914	0.099	0.099	0.000	0.000	0.000	0.000
297	A	292	THR	0	0.008	-0.012	22.123	-0.069	-0.069	0.000	0.000	0.000	0.000
298	A	293	PRO	0	0.023	-0.010	24.649	0.003	0.003	0.000	0.000	0.000	0.000
299	A	294	PHE	0	-0.010	0.009	25.268	-0.011	-0.011	0.000	0.000	0.000	0.000
300	A	295	ASP	-1	-0.725	-0.774	22.303	0.718	0.718	0.000	0.000	0.000	0.000
301	A	296	VAL	0	0.037	0.025	25.264	0.007	0.007	0.000	0.000	0.000	0.000
302	A	297	VAL	0	0.038	0.018	28.135	-0.009	-0.009	0.000	0.000	0.000	0.000
303	A	298	ARG	1	0.806	0.903	21.777	-0.751	-0.751	0.000	0.000	0.000	0.000
304	A	299	GLN	0	-0.031	0.005	24.065	-0.014	-0.014	0.000	0.000	0.000	0.000
305	A	300	CYS	0	-0.051	-0.011	29.160	-0.023	-0.023	0.000	0.000	0.000	0.000
306	A	301	SER	0	0.001	0.006	32.339	-0.023	-0.023	0.000	0.000	0.000	0.000
307	A	302	GLY	0	-0.023	0.001	31.638	0.001	0.001	0.000	0.000	0.000	0.000
309	A	501	HOH	0	-0.020	-0.022	24.224	0.014	0.014	0.000	0.000	0.000	0.000
310	A	502	HOH	0	-0.042	-0.037	9.977	-0.016	-0.016	0.000	0.000	0.000	0.000
311	A	503	HOH	0	-0.027	-0.033	34.076	0.001	0.001	0.000	0.000	0.000	0.000
312	A	504	HOH	0	0.000	0.002	9.141	-0.046	-0.046	0.000	0.000	0.000	0.000
313	A	505	HOH	0	-0.002	-0.019	21.292	-0.043	-0.043	0.000	0.000	0.000	0.000
314	A	506	HOH	0	-0.027	-0.014	13.087	0.005	0.005	0.000	0.000	0.000	0.000
315	A	507	HOH	0	0.032	0.021	26.702	0.005	0.005	0.000	0.000	0.000	0.000
316	A	508	HOH	0	0.006	-0.011	22.878	0.008	0.008	0.000	0.000	0.000	0.000
317	A	509	HOH	0	0.006	-0.015	43.427	0.004	0.004	0.000	0.000	0.000	0.000
318	A	510	HOH	0	-0.030	-0.044	17.100	-0.033	-0.033	0.000	0.000	0.000	0.000
319	A	511	HOH	0	-0.008	-0.038	25.051	-0.015	-0.015	0.000	0.000	0.000	0.000
320	A	512	HOH	0	-0.015	-0.015	18.855	0.005	0.005	0.000	0.000	0.000	0.000
321	A	513	HOH	0	-0.030	-0.041	42.423	0.003	0.003	0.000	0.000	0.000	0.000
322	A	514	HOH	0	-0.026	-0.034	18.153	0.056	0.056	0.000	0.000	0.000	0.000
323	A	515	HOH	0	-0.047	-0.036	12.275	0.033	0.033	0.000	0.000	0.000	0.000
324	A	516	HOH	0	-0.074	-0.055	35.769	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	518	HOH	0	-0.058	-0.047	8.996	0.003	0.003	0.000	0.000	0.000	0.000
327	A	519	HOH	0	0.000	0.008	40.066	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	520	HOH	0	-0.009	-0.002	20.078	0.036	0.036	0.000	0.000	0.000	0.000
329	A	521	HOH	0	-0.018	-0.023	17.927	0.015	0.015	0.000	0.000	0.000	0.000
330	A	522	HOH	0	-0.021	-0.014	38.317	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	523	HOH	0	-0.015	-0.020	20.168	0.006	0.006	0.000	0.000	0.000	0.000
332	A	524	HOH	0	-0.001	-0.003	7.306	0.248	0.248	0.000	0.000	0.000	0.000
333	A	525	HOH	0	-0.011	-0.016	29.253	0.004	0.004	0.000	0.000	0.000	0.000
334	A	526	HOH	0	-0.031	-0.041	9.937	0.024	0.024	0.000	0.000	0.000	0.000
335	A	527	HOH	0	-0.008	-0.009	8.761	0.036	0.036	0.000	0.000	0.000	0.000
336	A	528	HOH	0	0.052	0.030	23.971	-0.013	-0.013	0.000	0.000	0.000	0.000
338	A	530	HOH	0	-0.025	-0.033	38.272	-0.006	-0.006	0.000	0.000	0.000	0.000
339	A	531	HOH	0	-0.037	-0.054	13.464	0.106	0.106	0.000	0.000	0.000	0.000
340	A	532	HOH	0	-0.011	-0.014	25.572	0.004	0.004	0.000	0.000	0.000	0.000
341	A	533	HOH	0	-0.009	-0.008	12.730	0.056	0.056	0.000	0.000	0.000	0.000
342	A	534	HOH	0	-0.010	-0.025	16.922	-0.005	-0.005	0.000	0.000	0.000	0.000
343	A	535	HOH	0	-0.062	-0.064	24.845	-0.011	-0.011	0.000	0.000	0.000	0.000
344	A	536	HOH	0	0.002	-0.011	15.495	0.014	0.014	0.000	0.000	0.000	0.000
346	A	538	HOH	0	-0.050	-0.052	14.250	0.048	0.048	0.000	0.000	0.000	0.000
347	A	539	HOH	0	-0.001	-0.010	9.267	0.011	0.011	0.000	0.000	0.000	0.000
348	A	540	HOH	0	-0.021	-0.017	25.587	0.001	0.001	0.000	0.000	0.000	0.000
349	A	541	HOH	0	-0.022	-0.032	26.880	0.016	0.016	0.000	0.000	0.000	0.000
350	A	542	HOH	0	-0.002	-0.001	19.671	0.052	0.052	0.000	0.000	0.000	0.000
351	A	543	HOH	0	-0.039	-0.036	21.037	-0.008	-0.008	0.000	0.000	0.000	0.000
353	A	545	HOH	0	-0.031	-0.032	25.689	-0.011	-0.011	0.000	0.000	0.000	0.000
354	A	546	HOH	0	-0.017	-0.014	24.941	0.011	0.011	0.000	0.000	0.000	0.000
355	A	547	HOH	0	-0.031	-0.031	17.262	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	548	HOH	0	0.002	0.000	9.931	0.044	0.044	0.000	0.000	0.000	0.000
357	A	549	HOH	0	-0.004	-0.017	27.188	-0.011	-0.011	0.000	0.000	0.000	0.000
358	A	550	HOH	0	-0.016	-0.010	29.946	-0.007	-0.007	0.000	0.000	0.000	0.000
359	A	551	HOH	0	-0.025	-0.019	11.864	0.057	0.057	0.000	0.000	0.000	0.000
360	A	552	HOH	0	-0.027	-0.034	43.791	0.003	0.003	0.000	0.000	0.000	0.000
361	A	553	HOH	0	0.001	0.004	31.358	0.006	0.006	0.000	0.000	0.000	0.000
362	A	554	HOH	0	0.008	-0.011	23.574	0.013	0.013	0.000	0.000	0.000	0.000
363	A	555	HOH	0	0.010	0.004	34.836	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	556	HOH	0	-0.022	-0.015	37.692	0.006	0.006	0.000	0.000	0.000	0.000
365	A	557	HOH	0	-0.033	-0.030	25.117	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	558	HOH	0	-0.016	-0.016	12.303	0.055	0.055	0.000	0.000	0.000	0.000
367	A	559	HOH	0	0.030	0.008	32.599	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	560	HOH	0	-0.007	-0.010	22.672	0.008	0.008	0.000	0.000	0.000	0.000
369	A	561	HOH	0	-0.048	-0.040	17.891	0.012	0.012	0.000	0.000	0.000	0.000
370	A	562	HOH	0	-0.002	-0.020	43.203	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	563	HOH	0	-0.026	-0.029	26.291	0.004	0.004	0.000	0.000	0.000	0.000
372	A	564	HOH	0	-0.019	-0.018	39.439	-0.006	-0.006	0.000	0.000	0.000	0.000
373	A	565	HOH	0	-0.018	-0.027	20.502	-0.013	-0.013	0.000	0.000	0.000	0.000
374	A	566	HOH	0	-0.014	-0.015	13.503	-0.043	-0.043	0.000	0.000	0.000	0.000
375	A	567	HOH	0	-0.037	-0.038	15.696	0.022	0.022	0.000	0.000	0.000	0.000
376	A	568	HOH	0	0.000	-0.013	27.836	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	570	HOH	0	-0.039	-0.035	6.012	-0.356	-0.356	0.000	0.000	0.000	0.000
379	A	571	HOH	0	-0.014	-0.011	23.471	0.001	0.001	0.000	0.000	0.000	0.000
380	A	572	HOH	0	-0.012	-0.020	10.685	0.095	0.095	0.000	0.000	0.000	0.000
382	A	574	HOH	0	-0.017	-0.026	21.351	0.004	0.004	0.000	0.000	0.000	0.000
383	A	575	HOH	0	-0.047	-0.040	33.792	-0.007	-0.007	0.000	0.000	0.000	0.000
384	A	576	HOH	0	-0.031	-0.040	9.164	-0.013	-0.013	0.000	0.000	0.000	0.000
386	A	578	HOH	0	-0.002	-0.026	17.793	0.022	0.022	0.000	0.000	0.000	0.000
387	A	579	HOH	0	-0.024	-0.021	21.497	-0.008	-0.008	0.000	0.000	0.000	0.000
388	A	580	HOH	0	-0.010	-0.014	36.400	-0.005	-0.005	0.000	0.000	0.000	0.000
389	A	581	HOH	0	-0.022	-0.032	10.515	0.138	0.138	0.000	0.000	0.000	0.000
390	A	582	HOH	0	0.005	-0.011	11.544	0.003	0.003	0.000	0.000	0.000	0.000
391	A	583	HOH	0	-0.022	-0.019	28.078	0.008	0.008	0.000	0.000	0.000	0.000
392	A	584	HOH	0	-0.006	-0.007	15.587	0.022	0.022	0.000	0.000	0.000	0.000
393	A	585	HOH	0	-0.011	-0.005	9.569	-0.056	-0.056	0.000	0.000	0.000	0.000
394	A	586	HOH	0	-0.028	-0.041	11.630	-0.008	-0.008	0.000	0.000	0.000	0.000
395	A	587	HOH	0	-0.018	-0.029	14.884	-0.067	-0.067	0.000	0.000	0.000	0.000
397	A	589	HOH	0	0.007	-0.013	8.788	0.134	0.134	0.000	0.000	0.000	0.000
398	A	590	HOH	0	-0.028	-0.023	11.980	0.032	0.032	0.000	0.000	0.000	0.000
399	A	591	HOH	0	-0.012	0.000	18.528	0.014	0.014	0.000	0.000	0.000	0.000
400	A	592	HOH	0	-0.004	0.000	21.165	0.013	0.013	0.000	0.000	0.000	0.000
401	A	593	HOH	0	0.029	0.021	12.268	-0.054	-0.054	0.000	0.000	0.000	0.000
402	A	594	HOH	0	-0.021	-0.019	35.332	0.002	0.002	0.000	0.000	0.000	0.000
403	A	595	HOH	0	-0.040	-0.041	8.722	-0.021	-0.021	0.000	0.000	0.000	0.000
404	A	596	HOH	0	-0.004	-0.004	10.104	0.024	0.024	0.000	0.000	0.000	0.000
405	A	597	HOH	0	-0.019	-0.023	25.859	0.010	0.010	0.000	0.000	0.000	0.000
406	A	598	HOH	0	-0.002	-0.018	19.769	-0.028	-0.028	0.000	0.000	0.000	0.000
407	A	599	HOH	0	-0.021	-0.042	24.003	0.026	0.026	0.000	0.000	0.000	0.000
408	A	600	HOH	0	-0.004	-0.004	26.910	-0.016	-0.016	0.000	0.000	0.000	0.000
409	A	601	HOH	0	-0.030	-0.019	30.421	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	602	HOH	0	0.002	-0.009	8.723	0.085	0.085	0.000	0.000	0.000	0.000
411	A	603	HOH	0	-0.041	-0.040	5.003	-0.117	-0.117	0.000	0.000	0.000	0.000
412	A	604	HOH	0	0.007	0.001	24.957	-0.023	-0.023	0.000	0.000	0.000	0.000
413	A	605	HOH	0	0.002	-0.018	19.597	-0.022	-0.022	0.000	0.000	0.000	0.000
414	A	606	HOH	0	-0.015	-0.010	29.172	-0.012	-0.012	0.000	0.000	0.000	0.000
415	A	607	HOH	0	-0.009	-0.007	26.397	-0.014	-0.014	0.000	0.000	0.000	0.000
416	A	608	HOH	0	-0.043	-0.039	43.859	0.000	0.000	0.000	0.000	0.000	0.000
417	A	609	HOH	0	-0.016	-0.021	17.455	0.018	0.018	0.000	0.000	0.000	0.000
418	A	610	HOH	0	-0.024	-0.022	37.610	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	611	HOH	0	-0.015	-0.008	24.433	0.005	0.005	0.000	0.000	0.000	0.000
420	A	612	HOH	0	0.006	-0.006	15.088	0.060	0.060	0.000	0.000	0.000	0.000
421	A	613	HOH	0	-0.033	-0.031	44.565	0.003	0.003	0.000	0.000	0.000	0.000
422	A	614	HOH	0	-0.004	-0.001	18.247	0.016	0.016	0.000	0.000	0.000	0.000
423	A	615	HOH	0	-0.009	-0.007	16.421	-0.022	-0.022	0.000	0.000	0.000	0.000
424	A	616	HOH	0	-0.006	-0.011	41.270	-0.004	-0.004	0.000	0.000	0.000	0.000
425	A	617	HOH	0	0.015	0.001	10.366	0.038	0.038	0.000	0.000	0.000	0.000
426	A	618	HOH	0	-0.013	-0.019	41.068	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	619	HOH	0	0.020	0.009	12.523	-0.018	-0.018	0.000	0.000	0.000	0.000
428	A	620	HOH	0	-0.003	-0.009	13.507	0.029	0.029	0.000	0.000	0.000	0.000
429	A	621	HOH	0	0.012	-0.009	25.195	-0.012	-0.012	0.000	0.000	0.000	0.000
430	A	622	HOH	0	0.003	-0.006	24.492	-0.004	-0.004	0.000	0.000	0.000	0.000
431	A	623	HOH	0	-0.025	-0.018	25.408	-0.014	-0.014	0.000	0.000	0.000	0.000
432	A	624	HOH	0	-0.040	-0.027	42.619	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	625	HOH	0	0.002	-0.004	10.685	0.036	0.036	0.000	0.000	0.000	0.000
434	A	626	HOH	0	0.006	-0.001	26.061	-0.011	-0.011	0.000	0.000	0.000	0.000
435	A	627	HOH	0	-0.027	-0.035	39.840	0.000	0.000	0.000	0.000	0.000	0.000
436	A	628	HOH	0	-0.021	-0.019	10.996	0.043	0.043	0.000	0.000	0.000	0.000
437	A	629	HOH	0	-0.062	-0.048	34.294	-0.003	-0.003	0.000	0.000	0.000	0.000
438	A	630	HOH	0	-0.027	-0.012	10.643	0.171	0.171	0.000	0.000	0.000	0.000
439	A	631	HOH	0	-0.016	-0.019	14.822	0.006	0.006	0.000	0.000	0.000	0.000
440	A	632	HOH	0	-0.015	-0.019	16.408	0.014	0.014	0.000	0.000	0.000	0.000
441	A	633	HOH	0	-0.019	-0.005	43.132	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	634	HOH	0	-0.011	-0.057	6.796	0.028	0.028	0.000	0.000	0.000	0.000
443	A	635	HOH	0	-0.016	-0.020	27.628	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	636	HOH	0	0.009	-0.001	24.437	0.021	0.021	0.000	0.000	0.000	0.000
445	A	637	HOH	0	0.005	-0.013	39.880	0.002	0.002	0.000	0.000	0.000	0.000
446	A	638	HOH	0	0.001	-0.009	35.285	0.001	0.001	0.000	0.000	0.000	0.000
447	A	639	HOH	0	-0.014	-0.009	8.292	-0.210	-0.210	0.000	0.000	0.000	0.000
448	A	640	HOH	0	-0.008	-0.018	32.457	-0.007	-0.007	0.000	0.000	0.000	0.000
449	A	641	HOH	0	0.028	0.004	10.277	-0.033	-0.033	0.000	0.000	0.000	0.000
450	A	642	HOH	0	-0.015	-0.020	8.707	0.029	0.029	0.000	0.000	0.000	0.000
451	A	643	HOH	0	-0.024	-0.025	34.548	-0.004	-0.004	0.000	0.000	0.000	0.000
452	A	644	HOH	0	-0.009	-0.013	41.125	-0.003	-0.003	0.000	0.000	0.000	0.000
453	A	645	HOH	0	0.013	0.001	39.937	-0.003	-0.003	0.000	0.000	0.000	0.000
454	A	646	HOH	0	-0.025	-0.028	14.423	-0.064	-0.064	0.000	0.000	0.000	0.000
455	A	647	HOH	0	-0.016	-0.012	14.158	-0.004	-0.004	0.000	0.000	0.000	0.000
456	A	648	HOH	0	0.011	-0.007	15.377	0.048	0.048	0.000	0.000	0.000	0.000
457	A	649	HOH	0	0.019	0.004	12.142	-0.053	-0.053	0.000	0.000	0.000	0.000
458	A	650	HOH	0	-0.005	-0.012	22.209	0.020	0.020	0.000	0.000	0.000	0.000
459	A	651	HOH	0	0.020	0.013	21.050	0.010	0.010	0.000	0.000	0.000	0.000
460	A	652	HOH	0	-0.010	-0.007	15.985	0.046	0.046	0.000	0.000	0.000	0.000
461	A	653	HOH	0	-0.019	-0.020	19.837	0.032	0.032	0.000	0.000	0.000	0.000
462	A	654	HOH	0	-0.012	-0.008	31.601	0.013	0.013	0.000	0.000	0.000	0.000
463	A	655	HOH	0	0.031	0.007	46.589	0.001	0.001	0.000	0.000	0.000	0.000
464	A	656	HOH	0	-0.014	-0.021	16.812	0.057	0.057	0.000	0.000	0.000	0.000
465	A	657	HOH	0	-0.033	-0.026	21.683	-0.011	-0.011	0.000	0.000	0.000	0.000
466	A	658	HOH	0	-0.015	-0.018	22.385	-0.014	-0.014	0.000	0.000	0.000	0.000
467	A	659	HOH	0	-0.033	-0.035	40.829	-0.003	-0.003	0.000	0.000	0.000	0.000
468	A	660	HOH	0	0.005	-0.005	24.883	0.012	0.012	0.000	0.000	0.000	0.000
470	A	662	HOH	0	-0.030	-0.023	27.537	-0.009	-0.009	0.000	0.000	0.000	0.000
471	A	663	HOH	0	-0.033	-0.018	19.725	0.010	0.010	0.000	0.000	0.000	0.000
472	A	664	HOH	0	-0.024	-0.036	5.954	0.412	0.412	0.000	0.000	0.000	0.000
473	A	665	HOH	0	-0.028	-0.027	25.494	0.005	0.005	0.000	0.000	0.000	0.000
474	A	666	HOH	0	-0.016	-0.024	8.366	0.139	0.139	0.000	0.000	0.000	0.000
475	A	667	HOH	0	0.015	0.003	10.290	0.123	0.123	0.000	0.000	0.000	0.000
476	A	668	HOH	0	-0.007	-0.020	42.142	-0.003	-0.003	0.000	0.000	0.000	0.000
477	A	669	HOH	0	-0.041	-0.034	7.383	-0.134	-0.134	0.000	0.000	0.000	0.000
478	A	670	HOH	0	-0.020	-0.010	38.691	-0.002	-0.002	0.000	0.000	0.000	0.000
479	A	671	HOH	0	-0.007	-0.006	17.310	0.013	0.013	0.000	0.000	0.000	0.000
480	A	672	HOH	0	0.030	0.013	19.767	0.009	0.009	0.000	0.000	0.000	0.000
482	A	674	HOH	0	0.004	-0.002	21.870	0.006	0.006	0.000	0.000	0.000	0.000
483	A	675	HOH	0	-0.017	-0.012	23.342	-0.010	-0.010	0.000	0.000	0.000	0.000
484	A	676	HOH	0	-0.015	-0.009	21.671	0.018	0.018	0.000	0.000	0.000	0.000
485	A	677	HOH	0	0.000	-0.008	27.615	0.013	0.013	0.000	0.000	0.000	0.000
486	A	678	HOH	0	0.015	0.001	36.707	0.001	0.001	0.000	0.000	0.000	0.000
487	A	679	HOH	0	0.002	0.004	25.721	-0.003	-0.003	0.000	0.000	0.000	0.000
488	A	680	HOH	0	-0.016	-0.019	41.238	0.001	0.001	0.000	0.000	0.000	0.000
490	A	682	HOH	0	-0.046	-0.042	30.614	-0.002	-0.002	0.000	0.000	0.000	0.000
491	A	683	HOH	0	-0.025	-0.014	17.621	-0.008	-0.008	0.000	0.000	0.000	0.000
492	A	684	HOH	0	-0.020	-0.016	14.685	-0.002	-0.002	0.000	0.000	0.000	0.000
493	A	685	HOH	0	-0.037	-0.030	28.595	0.018	0.018	0.000	0.000	0.000	0.000
494	A	686	HOH	0	-0.027	-0.028	40.023	0.004	0.004	0.000	0.000	0.000	0.000
496	A	688	HOH	0	-0.014	-0.007	41.454	0.003	0.003	0.000	0.000	0.000	0.000
497	A	689	HOH	0	-0.035	-0.029	39.606	-0.004	-0.004	0.000	0.000	0.000	0.000
498	A	690	HOH	0	-0.012	-0.015	26.935	-0.012	-0.012	0.000	0.000	0.000	0.000
499	A	691	HOH	0	-0.027	-0.024	21.162	0.009	0.009	0.000	0.000	0.000	0.000
500	A	692	HOH	0	-0.023	-0.029	29.416	0.016	0.016	0.000	0.000	0.000	0.000
501	A	693	HOH	0	-0.027	-0.032	18.080	-0.005	-0.005	0.000	0.000	0.000	0.000
502	A	694	HOH	0	-0.010	-0.006	15.071	-0.003	-0.003	0.000	0.000	0.000	0.000
503	A	695	HOH	0	-0.006	-0.008	24.812	0.003	0.003	0.000	0.000	0.000	0.000
504	A	696	HOH	0	-0.026	-0.006	23.904	0.015	0.015	0.000	0.000	0.000	0.000
505	A	697	HOH	0	-0.017	-0.019	13.036	0.042	0.042	0.000	0.000	0.000	0.000
507	A	699	HOH	0	-0.019	-0.018	21.129	-0.034	-0.034	0.000	0.000	0.000	0.000
508	A	700	HOH	0	-0.001	-0.003	36.205	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	701	HOH	0	-0.012	-0.019	26.588	0.003	0.003	0.000	0.000	0.000	0.000
510	A	702	HOH	0	-0.028	-0.035	23.705	0.001	0.001	0.000	0.000	0.000	0.000
511	A	703	HOH	0	-0.003	-0.015	39.507	-0.005	-0.005	0.000	0.000	0.000	0.000
513	A	705	HOH	0	0.015	-0.002	39.234	0.000	0.000	0.000	0.000	0.000	0.000
514	A	706	HOH	0	0.013	0.004	33.903	-0.006	-0.006	0.000	0.000	0.000	0.000
515	A	707	HOH	0	-0.030	-0.032	16.538	0.009	0.009	0.000	0.000	0.000	0.000
516	A	708	HOH	0	-0.039	-0.034	43.197	-0.003	-0.003	0.000	0.000	0.000	0.000
517	A	709	HOH	0	-0.002	-0.001	37.767	-0.004	-0.004	0.000	0.000	0.000	0.000
518	A	710	HOH	0	-0.023	-0.021	21.800	0.002	0.002	0.000	0.000	0.000	0.000
519	A	711	HOH	0	0.005	0.003	15.007	-0.016	-0.016	0.000	0.000	0.000	0.000
520	A	712	HOH	0	-0.011	-0.006	9.004	-0.095	-0.095	0.000	0.000	0.000	0.000
521	A	713	HOH	0	-0.032	-0.031	22.318	-0.019	-0.019	0.000	0.000	0.000	0.000
522	A	714	HOH	0	0.001	-0.007	37.528	-0.007	-0.007	0.000	0.000	0.000	0.000
523	A	715	HOH	0	0.000	-0.004	27.172	0.011	0.011	0.000	0.000	0.000	0.000
524	A	716	HOH	0	-0.050	-0.051	25.970	-0.008	-0.008	0.000	0.000	0.000	0.000
525	A	717	HOH	0	-0.002	-0.002	12.630	0.016	0.016	0.000	0.000	0.000	0.000
526	A	718	HOH	0	-0.019	-0.020	21.341	0.009	0.009	0.000	0.000	0.000	0.000
527	A	719	HOH	0	-0.021	-0.018	10.385	0.047	0.047	0.000	0.000	0.000	0.000
528	A	720	HOH	0	-0.006	-0.011	23.451	0.011	0.011	0.000	0.000	0.000	0.000
529	A	721	HOH	0	-0.063	-0.047	22.891	-0.004	-0.004	0.000	0.000	0.000	0.000
531	A	723	HOH	0	-0.005	-0.012	43.811	0.001	0.001	0.000	0.000	0.000	0.000
532	A	724	HOH	0	0.013	0.003	7.044	0.294	0.294	0.000	0.000	0.000	0.000
533	A	725	HOH	0	-0.002	-0.013	17.697	0.011	0.011	0.000	0.000	0.000	0.000
534	A	726	HOH	0	0.005	-0.002	19.626	0.017	0.017	0.000	0.000	0.000	0.000
535	A	727	HOH	0	-0.004	-0.008	40.087	-0.003	-0.003	0.000	0.000	0.000	0.000
536	A	728	HOH	0	0.006	0.006	22.422	0.001	0.001	0.000	0.000	0.000	0.000
537	A	729	HOH	0	-0.040	-0.024	27.622	-0.010	-0.010	0.000	0.000	0.000	0.000
538	A	730	HOH	0	-0.021	-0.018	35.762	0.000	0.000	0.000	0.000	0.000	0.000
539	A	731	HOH	0	-0.033	-0.026	31.710	-0.010	-0.010	0.000	0.000	0.000	0.000
540	A	732	HOH	0	-0.028	-0.022	17.492	0.000	0.000	0.000	0.000	0.000	0.000
541	A	733	HOH	0	-0.038	-0.032	18.892	0.035	0.035	0.000	0.000	0.000	0.000
542	A	734	HOH	0	-0.012	-0.017	24.790	0.021	0.021	0.000	0.000	0.000	0.000
543	A	735	HOH	0	-0.001	-0.004	18.732	0.014	0.014	0.000	0.000	0.000	0.000
544	A	736	HOH	0	0.007	-0.007	26.821	-0.002	-0.002	0.000	0.000	0.000	0.000
545	A	737	HOH	0	0.003	-0.004	29.455	0.006	0.006	0.000	0.000	0.000	0.000
546	A	738	HOH	0	-0.019	-0.017	16.828	0.014	0.014	0.000	0.000	0.000	0.000
547	A	739	HOH	0	-0.022	-0.016	12.685	0.058	0.058	0.000	0.000	0.000	0.000
548	A	740	HOH	0	0.003	-0.003	42.939	0.001	0.001	0.000	0.000	0.000	0.000
549	A	741	HOH	0	-0.026	-0.026	25.969	0.015	0.015	0.000	0.000	0.000	0.000
550	A	742	HOH	0	0.003	0.003	30.328	-0.004	-0.004	0.000	0.000	0.000	0.000
551	A	743	HOH	0	-0.009	-0.013	27.994	0.011	0.011	0.000	0.000	0.000	0.000
552	A	744	HOH	0	-0.015	-0.020	28.341	-0.006	-0.006	0.000	0.000	0.000	0.000
553	A	745	HOH	0	0.013	0.015	33.030	-0.008	-0.008	0.000	0.000	0.000	0.000
554	A	746	HOH	0	0.023	0.002	39.005	0.003	0.003	0.000	0.000	0.000	0.000
555	A	747	HOH	0	0.003	-0.003	39.612	-0.006	-0.006	0.000	0.000	0.000	0.000
556	A	748	HOH	0	0.000	-0.005	9.915	-0.072	-0.072	0.000	0.000	0.000	0.000
557	A	749	HOH	0	-0.016	-0.019	25.523	-0.007	-0.007	0.000	0.000	0.000	0.000
558	A	750	HOH	0	0.023	0.004	23.286	0.010	0.010	0.000	0.000	0.000	0.000
559	A	751	HOH	0	0.003	-0.008	22.481	0.018	0.018	0.000	0.000	0.000	0.000
560	A	752	HOH	0	0.034	0.021	15.649	0.015	0.015	0.000	0.000	0.000	0.000
561	A	753	HOH	0	-0.001	-0.004	8.885	0.065	0.065	0.000	0.000	0.000	0.000
562	A	754	HOH	0	0.030	0.017	41.451	0.001	0.001	0.000	0.000	0.000	0.000
563	A	755	HOH	0	0.003	-0.010	38.946	-0.005	-0.005	0.000	0.000	0.000	0.000
564	A	756	HOH	0	0.014	0.007	18.345	0.033	0.033	0.000	0.000	0.000	0.000
565	A	757	HOH	0	-0.015	-0.020	34.268	-0.001	-0.001	0.000	0.000	0.000	0.000
566	A	758	HOH	0	0.007	0.001	9.020	0.004	0.004	0.000	0.000	0.000	0.000
567	A	759	HOH	0	-0.012	-0.010	17.741	-0.014	-0.014	0.000	0.000	0.000	0.000
568	A	760	HOH	0	-0.015	-0.026	34.605	-0.009	-0.009	0.000	0.000	0.000	0.000
569	A	761	HOH	0	0.005	-0.005	9.654	0.048	0.048	0.000	0.000	0.000	0.000
570	A	762	HOH	0	-0.023	-0.030	36.373	-0.003	-0.003	0.000	0.000	0.000	0.000
571	A	763	HOH	0	-0.006	-0.009	44.982	-0.001	-0.001	0.000	0.000	0.000	0.000
572	A	764	HOH	0	0.018	0.011	43.833	-0.001	-0.001	0.000	0.000	0.000	0.000
573	A	765	HOH	0	-0.005	-0.013	43.421	-0.002	-0.002	0.000	0.000	0.000	0.000
574	A	766	HOH	0	0.027	0.026	12.583	0.019	0.019	0.000	0.000	0.000	0.000
575	A	767	HOH	0	-0.010	-0.002	10.927	0.005	0.005	0.000	0.000	0.000	0.000
576	A	768	HOH	0	-0.024	-0.020	13.349	0.020	0.020	0.000	0.000	0.000	0.000
577	A	769	HOH	0	0.013	0.002	29.349	0.013	0.013	0.000	0.000	0.000	0.000
578	A	770	HOH	0	-0.001	-0.002	30.160	-0.008	-0.008	0.000	0.000	0.000	0.000
579	A	771	HOH	0	-0.042	-0.024	47.366	-0.003	-0.003	0.000	0.000	0.000	0.000
580	A	772	HOH	0	-0.043	-0.035	27.753	0.000	0.000	0.000	0.000	0.000	0.000
581	A	773	HOH	0	-0.022	-0.016	40.501	-0.001	-0.001	0.000	0.000	0.000	0.000
582	A	774	HOH	0	0.025	0.007	25.093	0.013	0.013	0.000	0.000	0.000	0.000
583	A	775	HOH	0	-0.007	0.000	49.005	0.000	0.000	0.000	0.000	0.000	0.000
584	A	776	HOH	0	-0.006	0.000	27.856	0.004	0.004	0.000	0.000	0.000	0.000
585	A	777	HOH	0	-0.023	-0.025	6.278	0.126	0.126	0.000	0.000	0.000	0.000
586	A	778	HOH	0	-0.056	-0.034	44.841	-0.003	-0.003	0.000	0.000	0.000	0.000
587	A	779	HOH	0	-0.011	-0.006	25.507	-0.004	-0.004	0.000	0.000	0.000	0.000
588	A	780	HOH	0	0.004	-0.001	32.418	0.003	0.003	0.000	0.000	0.000	0.000
589	A	781	HOH	0	0.032	0.026	7.705	0.085	0.085	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #308(A:402:K36)