FMO DATABASE

FMODB ID: P37YL

Calculation Name: 4LX2-A-Xray40

Preferred Name:

Target Type:

Ligand Name: 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid

ligand 3-letter code: EPE

PDB ID: 4LX2

Chain ID: A

ChEMBL ID:

UniProt ID: Q91V27

Base Structure: X-ray

Registration Date: 2019-02-15

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	619
LigandCharge	EPE=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-7119553.420141
FMO2-HF: Nuclear repulsion	6951343.709378
FMO2-HF: Total energy	-168209.710763
FMO2-MP2: Total energy	-168684.753384

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1469:ACE)

Summations of interaction energy for fragment #1(A:1469:ACE)

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.
12.238	2.405	10.224	1.435	-1.826	-0.012

Interaction energy analysis for fragmet #1(A:1469:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.053

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].
3	A	1471	PHE	0	-0.076	-0.010	3.566	1.775	1.972	-0.027	0.294	-0.464	-0.001
4	A	1472	GLN	0	0.041	-0.001	6.620	-0.041	-0.041	0.000	0.000	0.000	0.000
5	A	1473	GLY	0	-0.004	0.023	9.772	0.061	0.061	0.000	0.000	0.000	0.000
6	A	1474	MET	0	-0.078	-0.029	12.203	0.098	0.098	0.000	0.000	0.000	0.000
7	A	1475	LEU	0	-0.010	-0.010	13.459	0.011	0.011	0.000	0.000	0.000	0.000
8	A	1476	GLU	-1	-0.753	-0.843	15.944	-0.043	-0.043	0.000	0.000	0.000	0.000
9	A	1477	TYR	0	-0.028	-0.042	17.539	0.016	0.016	0.000	0.000	0.000	0.000
10	A	1478	LYS	1	1.013	1.020	20.862	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	1479	LYS	1	0.891	0.936	23.606	0.058	0.058	0.000	0.000	0.000	0.000
12	A	1480	GLU	-1	-0.865	-0.940	26.737	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	1481	ASP	-1	-0.815	-0.879	24.734	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	1482	GLU	-1	-0.730	-0.787	26.883	-0.057	-0.057	0.000	0.000	0.000	0.000
15	A	1483	GLN	0	0.007	-0.003	27.839	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	1484	LYS	1	0.911	0.970	26.883	0.006	0.006	0.000	0.000	0.000	0.000
17	A	1485	LEU	0	0.037	0.020	23.325	0.003	0.003	0.000	0.000	0.000	0.000
18	A	1486	VAL	0	0.031	0.014	26.578	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	1487	LYS	1	0.870	0.930	29.284	0.010	0.010	0.000	0.000	0.000	0.000
20	A	1488	ASN	0	-0.018	-0.013	27.051	0.004	0.004	0.000	0.000	0.000	0.000
21	A	1489	LEU	0	0.009	0.035	24.093	0.001	0.001	0.000	0.000	0.000	0.000
22	A	1490	ILE	0	0.006	-0.006	27.359	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	1491	LEU	0	-0.074	-0.041	30.714	0.003	0.003	0.000	0.000	0.000	0.000
24	A	1492	GLU	-1	-0.960	-0.988	32.384	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	1493	LEU	0	-0.019	0.033	26.686	0.003	0.003	0.000	0.000	0.000	0.000
26	A	1494	LYS	1	0.917	0.955	30.885	0.014	0.014	0.000	0.000	0.000	0.000
27	A	1495	PRO	0	0.041	0.008	30.952	0.001	0.001	0.000	0.000	0.000	0.000
28	A	1496	ARG	1	0.810	0.901	31.619	0.014	0.014	0.000	0.000	0.000	0.000
29	A	1497	GLY	0	0.025	0.040	29.651	0.003	0.003	0.000	0.000	0.000	0.000
30	A	1498	VAL	0	0.070	0.025	26.955	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	1499	ALA	0	0.009	0.007	23.727	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	1500	VAL	0	-0.006	0.021	23.687	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	1501	ASN	0	0.048	0.047	25.776	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	1502	LEU	0	-0.028	-0.007	21.801	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	1503	ILE	0	0.047	0.017	17.960	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	1504	PRO	0	0.034	0.035	22.426	0.000	0.000	0.000	0.000	0.000	0.000
37	A	1505	GLY	0	0.049	0.033	24.131	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	1506	LEU	0	-0.047	-0.010	19.179	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	1507	PRO	0	0.017	-0.008	22.200	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	1508	ALA	0	0.024	0.019	24.100	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	1509	TYR	0	0.036	0.023	19.131	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	1510	ILE	0	0.004	0.001	19.249	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	1511	LEU	0	0.014	0.006	20.504	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	1512	PHE	0	0.014	0.002	19.403	0.001	0.001	0.000	0.000	0.000	0.000
45	A	1513	MET	0	0.003	0.014	15.568	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	1514	CYS	0	-0.045	-0.007	17.863	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	1515	VAL	0	-0.004	0.003	20.137	0.004	0.004	0.000	0.000	0.000	0.000
48	A	1516	ARG	1	0.843	0.916	13.605	0.412	0.412	0.000	0.000	0.000	0.000
49	A	1517	HIS	0	0.082	0.063	15.322	0.010	0.010	0.000	0.000	0.000	0.000
50	A	1518	ALA	0	-0.004	-0.006	18.171	0.008	0.008	0.000	0.000	0.000	0.000
51	A	1519	ASP	-1	-0.729	-0.869	21.169	-0.165	-0.165	0.000	0.000	0.000	0.000
52	A	1520	TYR	0	0.043	0.041	15.577	0.017	0.017	0.000	0.000	0.000	0.000
53	A	1521	LEU	0	-0.050	-0.024	18.931	0.008	0.008	0.000	0.000	0.000	0.000
54	A	1522	ASN	0	0.031	0.025	21.180	0.012	0.012	0.000	0.000	0.000	0.000
55	A	1523	ASP	-1	-0.756	-0.846	24.170	-0.056	-0.056	0.000	0.000	0.000	0.000
56	A	1524	ASP	-1	-0.725	-0.866	25.997	-0.072	-0.072	0.000	0.000	0.000	0.000
57	A	1525	GLN	0	-0.016	0.031	28.816	0.005	0.005	0.000	0.000	0.000	0.000
58	A	1526	LYS	1	0.817	0.905	21.713	0.083	0.083	0.000	0.000	0.000	0.000
59	A	1527	VAL	0	0.035	0.027	24.691	0.001	0.001	0.000	0.000	0.000	0.000
60	A	1528	ARG	1	0.931	0.957	27.039	0.061	0.061	0.000	0.000	0.000	0.000
61	A	1529	SER	0	-0.042	-0.052	29.689	0.005	0.005	0.000	0.000	0.000	0.000
62	A	1530	LEU	0	0.034	0.027	24.138	0.005	0.005	0.000	0.000	0.000	0.000
63	A	1531	LEU	0	0.021	0.015	27.055	0.003	0.003	0.000	0.000	0.000	0.000
64	A	1532	THR	0	0.002	-0.004	29.898	0.004	0.004	0.000	0.000	0.000	0.000
65	A	1533	SER	0	-0.001	0.004	30.712	0.006	0.006	0.000	0.000	0.000	0.000
66	A	1534	THR	0	-0.016	0.010	28.822	0.004	0.004	0.000	0.000	0.000	0.000
67	A	1535	ILE	0	-0.010	0.012	31.171	0.004	0.004	0.000	0.000	0.000	0.000
68	A	1536	ASN	0	-0.006	-0.010	34.448	0.004	0.004	0.000	0.000	0.000	0.000
69	A	1537	SER	0	0.015	-0.013	32.722	0.006	0.006	0.000	0.000	0.000	0.000
70	A	1538	ILE	0	0.037	0.023	31.144	0.004	0.004	0.000	0.000	0.000	0.000
71	A	1539	LYS	1	0.970	0.990	35.113	0.043	0.043	0.000	0.000	0.000	0.000
72	A	1540	LYS	1	0.933	0.976	37.620	0.025	0.025	0.000	0.000	0.000	0.000
73	A	1541	VAL	0	-0.031	-0.008	34.647	0.003	0.003	0.000	0.000	0.000	0.000
74	A	1542	LEU	0	-0.013	-0.008	37.295	0.002	0.002	0.000	0.000	0.000	0.000
75	A	1543	LYS	1	0.925	0.988	40.106	0.022	0.022	0.000	0.000	0.000	0.000
76	A	1544	LYS	1	0.914	0.965	40.910	0.016	0.016	0.000	0.000	0.000	0.000
77	A	1545	ARG	1	0.900	0.933	35.105	0.025	0.025	0.000	0.000	0.000	0.000
78	A	1546	GLY	0	0.066	0.031	41.448	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	1547	ASP	-1	-0.911	-0.953	42.685	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	1548	ASP	-1	-0.756	-0.790	39.526	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	1549	PHE	0	0.030	-0.002	39.385	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	1550	GLU	-1	-0.806	-0.887	36.801	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	1551	THR	0	-0.041	-0.054	36.158	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	1552	VAL	0	-0.003	0.006	36.156	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	1553	SER	0	-0.005	-0.013	35.202	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	1554	PHE	0	0.022	0.022	28.320	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	1555	TRP	0	0.005	-0.022	29.148	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	1556	LEU	0	-0.009	0.016	33.239	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	1557	SER	0	0.000	-0.012	30.803	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	1558	ASN	0	0.012	0.001	26.958	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	1559	THR	0	-0.013	-0.014	28.755	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	1560	CYS	0	-0.059	-0.017	30.554	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	1561	ARG	1	0.853	0.921	23.823	0.107	0.107	0.000	0.000	0.000	0.000
94	A	1562	PHE	0	0.023	-0.001	24.636	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	1563	LEU	0	-0.006	-0.007	26.785	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	1564	HIS	0	-0.030	-0.035	26.726	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	1565	CYS	0	-0.033	0.005	22.696	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	1566	LEU	0	-0.001	0.002	23.822	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	1567	LYS	1	0.856	0.919	25.996	0.087	0.087	0.000	0.000	0.000	0.000
100	A	1568	GLN	0	-0.002	0.006	21.704	0.011	0.011	0.000	0.000	0.000	0.000
101	A	1569	TYR	0	-0.037	-0.027	17.902	-0.022	-0.022	0.000	0.000	0.000	0.000
102	A	1570	SER	0	-0.029	-0.028	22.221	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	1571	GLY	0	0.061	0.029	23.801	0.002	0.002	0.000	0.000	0.000	0.000
104	A	1572	GLU	-1	-0.962	-0.967	24.622	-0.113	-0.113	0.000	0.000	0.000	0.000
105	A	1573	GLU	-1	-0.870	-0.963	26.742	-0.155	-0.155	0.000	0.000	0.000	0.000
106	A	1574	GLY	0	-0.049	-0.028	28.260	0.000	0.000	0.000	0.000	0.000	0.000
107	A	1575	PHE	0	-0.086	-0.047	27.262	0.009	0.009	0.000	0.000	0.000	0.000
108	A	1576	MET	0	0.033	0.027	22.218	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	1577	LYS	1	0.963	0.992	24.554	0.091	0.091	0.000	0.000	0.000	0.000
110	A	1578	HIS	0	-0.013	-0.006	25.041	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	1579	ASN	0	-0.020	0.013	20.464	0.007	0.007	0.000	0.000	0.000	0.000
112	A	1580	THR	0	-0.005	-0.002	16.212	0.000	0.000	0.000	0.000	0.000	0.000
113	A	1581	SER	0	0.044	0.000	16.194	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	1582	ARG	1	0.850	0.922	7.000	1.434	1.434	0.000	0.000	0.000	0.000
115	A	1583	GLN	0	-0.028	0.001	14.287	0.001	0.001	0.000	0.000	0.000	0.000
116	A	1584	ASN	0	0.057	0.013	16.765	0.021	0.021	0.000	0.000	0.000	0.000
117	A	1585	GLU	-1	-0.856	-0.902	11.958	-0.737	-0.737	0.000	0.000	0.000	0.000
118	A	1586	HIS	0	-0.059	-0.016	11.563	0.019	0.019	0.000	0.000	0.000	0.000
119	A	1587	CYS	0	-0.051	-0.011	16.254	0.037	0.037	0.000	0.000	0.000	0.000
120	A	1588	LEU	0	-0.041	-0.004	19.304	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	1589	THR	0	-0.024	-0.012	19.206	0.002	0.002	0.000	0.000	0.000	0.000
122	A	1590	ASN	0	-0.036	-0.016	22.235	0.016	0.016	0.000	0.000	0.000	0.000
123	A	1591	PHE	0	-0.071	-0.019	24.973	0.014	0.014	0.000	0.000	0.000	0.000
124	A	1592	ASP	-1	-0.729	-0.827	26.704	-0.107	-0.107	0.000	0.000	0.000	0.000
125	A	1593	LEU	0	-0.031	-0.026	26.185	0.009	0.009	0.000	0.000	0.000	0.000
126	A	1594	ALA	0	0.048	0.021	30.109	0.004	0.004	0.000	0.000	0.000	0.000
127	A	1595	GLU	-1	-0.908	-0.957	32.913	-0.058	-0.058	0.000	0.000	0.000	0.000
128	A	1596	TYR	0	-0.037	-0.029	29.802	0.004	0.004	0.000	0.000	0.000	0.000
129	A	1597	ARG	1	0.828	0.893	29.247	0.106	0.106	0.000	0.000	0.000	0.000
130	A	1598	GLN	0	0.015	0.024	32.910	0.001	0.001	0.000	0.000	0.000	0.000
131	A	1599	VAL	0	0.031	0.014	35.471	0.004	0.004	0.000	0.000	0.000	0.000
132	A	1600	LEU	0	-0.038	-0.012	30.036	0.004	0.004	0.000	0.000	0.000	0.000
133	A	1601	SER	0	0.008	-0.001	34.622	0.002	0.002	0.000	0.000	0.000	0.000
134	A	1602	ASP	-1	-0.783	-0.831	36.427	-0.047	-0.047	0.000	0.000	0.000	0.000
135	A	1603	LEU	0	-0.024	-0.012	34.798	0.004	0.004	0.000	0.000	0.000	0.000
136	A	1604	ALA	0	0.039	0.013	35.305	0.003	0.003	0.000	0.000	0.000	0.000
137	A	1605	ILE	0	-0.008	0.004	37.252	0.003	0.003	0.000	0.000	0.000	0.000
138	A	1606	GLN	0	0.017	0.044	40.839	0.002	0.002	0.000	0.000	0.000	0.000
139	A	1607	ILE	0	0.014	0.009	36.060	0.003	0.003	0.000	0.000	0.000	0.000
140	A	1608	TYR	0	-0.004	-0.019	39.805	0.002	0.002	0.000	0.000	0.000	0.000
141	A	1609	GLN	0	0.031	0.030	41.033	0.003	0.003	0.000	0.000	0.000	0.000
142	A	1610	GLN	0	-0.009	0.000	41.641	0.004	0.004	0.000	0.000	0.000	0.000
143	A	1611	LEU	0	0.002	0.000	39.116	0.002	0.002	0.000	0.000	0.000	0.000
144	A	1612	VAL	0	0.009	0.010	42.660	0.002	0.002	0.000	0.000	0.000	0.000
145	A	1613	ARG	1	0.899	0.941	45.635	0.029	0.029	0.000	0.000	0.000	0.000
146	A	1614	VAL	0	0.001	0.009	44.082	0.002	0.002	0.000	0.000	0.000	0.000
147	A	1615	LEU	0	-0.005	-0.009	42.540	0.001	0.001	0.000	0.000	0.000	0.000
148	A	1616	GLU	-1	-0.759	-0.838	46.526	-0.020	-0.020	0.000	0.000	0.000	0.000
149	A	1617	ASN	0	0.011	0.039	49.735	0.002	0.002	0.000	0.000	0.000	0.000
150	A	1618	ILE	0	-0.009	0.031	45.827	0.001	0.001	0.000	0.000	0.000	0.000
151	A	1619	LEU	0	0.068	0.015	48.522	0.001	0.001	0.000	0.000	0.000	0.000
152	A	1620	GLN	0	0.029	0.033	51.532	0.001	0.001	0.000	0.000	0.000	0.000
153	A	1621	PRO	0	-0.018	0.006	53.588	0.001	0.001	0.000	0.000	0.000	0.000
154	A	1622	MET	0	-0.051	-0.013	50.343	0.001	0.001	0.000	0.000	0.000	0.000
155	A	1623	ILE	0	-0.002	0.017	53.425	0.000	0.000	0.000	0.000	0.000	0.000
156	A	1624	VAL	0	0.017	0.004	56.837	0.000	0.000	0.000	0.000	0.000	0.000
157	A	1625	SER	0	0.032	0.013	58.985	0.000	0.000	0.000	0.000	0.000	0.000
158	A	1626	GLY	0	-0.017	-0.012	57.276	0.000	0.000	0.000	0.000	0.000	0.000
159	A	1627	MET	0	0.006	0.025	56.647	0.000	0.000	0.000	0.000	0.000	0.000
160	A	1628	LEU	0	-0.020	-0.020	59.431	0.000	0.000	0.000	0.000	0.000	0.000
161	A	1629	GLU	-1	-0.881	-0.921	62.982	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	1630	HIS	0	0.015	0.013	60.808	0.000	0.000	0.000	0.000	0.000	0.000
163	A	1631	GLU	-1	-0.899	-0.936	62.746	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	1632	NME	0	0.017	0.018	61.292	0.000	0.000	0.000	0.000	0.000	0.000
165	A	1654	ACE	0	0.015	-0.006	53.439	0.000	0.000	0.000	0.000	0.000	0.000
166	A	1655	GLY	0	-0.005	-0.004	54.097	0.001	0.001	0.000	0.000	0.000	0.000
167	A	1656	THR	0	0.006	0.012	57.616	0.000	0.000	0.000	0.000	0.000	0.000
168	A	1657	TYR	0	-0.002	0.028	53.919	0.000	0.000	0.000	0.000	0.000	0.000
169	A	1658	THR	0	0.066	0.034	56.019	0.000	0.000	0.000	0.000	0.000	0.000
170	A	1659	LEU	0	0.076	0.023	54.429	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	1660	ASP	-1	-0.827	-0.900	52.734	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	1661	SER	0	-0.054	-0.022	51.323	0.000	0.000	0.000	0.000	0.000	0.000
173	A	1662	ILE	0	0.045	0.027	50.606	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	1663	LEU	0	0.025	0.017	48.977	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	1664	ARG	1	0.904	0.962	46.724	0.010	0.010	0.000	0.000	0.000	0.000
176	A	1665	GLN	0	-0.001	0.009	45.256	0.001	0.001	0.000	0.000	0.000	0.000
177	A	1666	LEU	0	0.019	0.004	44.950	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	1667	ASN	0	0.040	0.024	42.837	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	1668	SER	0	-0.052	-0.021	41.120	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	1669	PHE	0	0.035	-0.005	40.169	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	1670	HIS	0	0.062	0.033	37.651	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	1671	SER	0	0.003	-0.009	36.510	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	1672	VAL	0	-0.039	-0.003	35.278	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	1673	MET	0	-0.015	-0.007	34.447	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	1674	CYS	0	-0.004	0.004	33.096	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	1675	GLN	0	0.048	0.036	30.990	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	1676	HIS	0	-0.005	0.004	29.593	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	1677	GLY	0	0.061	0.032	28.377	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	1678	MET	0	-0.051	0.008	29.405	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	1679	ASP	-1	-0.735	-0.833	30.479	-0.080	-0.080	0.000	0.000	0.000	0.000
191	A	1680	PRO	0	0.075	0.037	31.441	0.005	0.005	0.000	0.000	0.000	0.000
192	A	1681	GLU	-1	-0.795	-0.846	34.649	-0.051	-0.051	0.000	0.000	0.000	0.000
193	A	1682	LEU	0	0.014	0.018	35.235	0.003	0.003	0.000	0.000	0.000	0.000
194	A	1683	ILE	0	0.006	-0.011	34.504	0.004	0.004	0.000	0.000	0.000	0.000
195	A	1684	LYS	1	0.799	0.899	38.234	0.053	0.053	0.000	0.000	0.000	0.000
196	A	1685	GLN	0	0.086	0.070	39.108	0.004	0.004	0.000	0.000	0.000	0.000
197	A	1686	VAL	0	0.029	0.020	39.614	0.003	0.003	0.000	0.000	0.000	0.000
198	A	1687	VAL	0	-0.004	-0.004	41.892	0.003	0.003	0.000	0.000	0.000	0.000
199	A	1688	LYS	1	0.886	0.939	44.253	0.037	0.037	0.000	0.000	0.000	0.000
200	A	1689	GLN	0	0.025	0.018	45.864	0.001	0.001	0.000	0.000	0.000	0.000
201	A	1690	MET	0	-0.034	-0.020	45.555	0.002	0.002	0.000	0.000	0.000	0.000
202	A	1691	PHE	0	0.031	0.007	47.644	0.002	0.002	0.000	0.000	0.000	0.000
203	A	1692	TYR	0	-0.013	-0.009	50.309	0.001	0.001	0.000	0.000	0.000	0.000
204	A	1693	ILE	0	-0.012	-0.008	49.519	0.001	0.001	0.000	0.000	0.000	0.000
205	A	1694	ILE	0	0.014	0.012	50.503	0.001	0.001	0.000	0.000	0.000	0.000
206	A	1695	GLY	0	0.035	0.018	54.159	0.001	0.001	0.000	0.000	0.000	0.000
207	A	1696	ALA	0	0.015	0.006	56.024	0.001	0.001	0.000	0.000	0.000	0.000
208	A	1697	ILE	0	-0.021	-0.015	55.288	0.001	0.001	0.000	0.000	0.000	0.000
209	A	1698	THR	0	-0.023	-0.013	57.702	0.001	0.001	0.000	0.000	0.000	0.000
210	A	1699	LEU	0	0.032	0.005	60.200	0.001	0.001	0.000	0.000	0.000	0.000
211	A	1700	ASN	0	0.011	-0.012	61.216	0.001	0.001	0.000	0.000	0.000	0.000
212	A	1701	ASN	0	-0.031	-0.035	62.882	0.001	0.001	0.000	0.000	0.000	0.000
213	A	1702	LEU	0	0.050	0.026	64.488	0.001	0.001	0.000	0.000	0.000	0.000
214	A	1703	LEU	0	-0.006	0.000	65.510	0.001	0.001	0.000	0.000	0.000	0.000
215	A	1704	LEU	0	-0.024	0.002	65.821	0.000	0.000	0.000	0.000	0.000	0.000
216	A	1705	ARG	1	0.817	0.911	66.805	0.011	0.011	0.000	0.000	0.000	0.000
217	A	1706	LYS	1	0.853	0.908	70.571	0.011	0.011	0.000	0.000	0.000	0.000
218	A	1707	ASP	-1	-0.751	-0.826	70.839	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	1708	MET	0	0.009	0.027	66.648	0.000	0.000	0.000	0.000	0.000	0.000
220	A	1709	CYS	0	-0.036	-0.004	68.996	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	1710	SER	0	0.040	0.007	70.716	0.000	0.000	0.000	0.000	0.000	0.000
222	A	1711	TRP	0	0.070	0.024	70.377	0.000	0.000	0.000	0.000	0.000	0.000
223	A	1712	SER	0	-0.035	-0.047	69.700	0.000	0.000	0.000	0.000	0.000	0.000
224	A	1713	LYS	1	0.831	0.901	66.092	0.011	0.011	0.000	0.000	0.000	0.000
225	A	1714	GLY	0	0.027	0.021	65.793	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	1715	MET	0	-0.020	-0.014	64.919	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	1716	GLN	0	0.056	0.062	62.920	0.000	0.000	0.000	0.000	0.000	0.000
228	A	1717	ILE	0	0.006	0.003	60.798	0.000	0.000	0.000	0.000	0.000	0.000
229	A	1718	ARG	1	0.924	0.952	60.053	0.013	0.013	0.000	0.000	0.000	0.000
230	A	1719	TYR	0	0.000	0.013	57.666	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	1720	ASN	0	0.038	0.017	57.407	0.000	0.000	0.000	0.000	0.000	0.000
232	A	1721	VAL	0	-0.011	-0.013	55.462	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	1722	SER	0	-0.047	-0.026	54.517	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	1723	GLN	0	0.049	0.026	53.355	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	1724	LEU	0	-0.015	-0.009	50.944	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	1725	GLU	-1	-0.796	-0.874	49.740	-0.023	-0.023	0.000	0.000	0.000	0.000
237	A	1726	GLU	-1	-0.914	-0.955	49.257	-0.018	-0.018	0.000	0.000	0.000	0.000
238	A	1727	TRP	0	0.008	0.002	43.356	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	1728	LEU	0	-0.044	-0.030	45.284	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	1729	ARG	1	0.876	0.922	44.362	0.022	0.022	0.000	0.000	0.000	0.000
241	A	1730	ASP	-1	-0.814	-0.884	43.906	-0.023	-0.023	0.000	0.000	0.000	0.000
242	A	1731	LYS	1	0.831	0.926	40.295	0.024	0.024	0.000	0.000	0.000	0.000
243	A	1732	ASN	0	-0.004	0.061	37.629	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	1733	LEU	0	0.006	0.010	39.731	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	1734	MET	0	0.008	-0.001	42.697	0.001	0.001	0.000	0.000	0.000	0.000
246	A	1735	ASN	0	0.011	0.016	40.764	0.001	0.001	0.000	0.000	0.000	0.000
247	A	1736	SER	0	-0.011	-0.014	43.056	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	1737	GLY	0	0.038	0.030	44.159	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	1738	ALA	0	0.046	0.025	46.682	0.001	0.001	0.000	0.000	0.000	0.000
250	A	1739	LYS	1	0.948	0.985	48.526	0.026	0.026	0.000	0.000	0.000	0.000
251	A	1740	GLU	-1	-0.826	-0.900	50.229	-0.028	-0.028	0.000	0.000	0.000	0.000
252	A	1741	THR	0	-0.075	-0.032	50.523	0.001	0.001	0.000	0.000	0.000	0.000
253	A	1742	LEU	0	0.013	0.012	53.051	0.001	0.001	0.000	0.000	0.000	0.000
254	A	1743	GLU	-1	-0.721	-0.777	55.687	-0.020	-0.020	0.000	0.000	0.000	0.000
255	A	1744	PRO	0	0.014	0.008	57.952	0.001	0.001	0.000	0.000	0.000	0.000
256	A	1745	LEU	0	0.022	0.009	58.128	0.001	0.001	0.000	0.000	0.000	0.000
257	A	1746	ILE	0	-0.021	0.005	56.369	0.001	0.001	0.000	0.000	0.000	0.000
258	A	1747	GLN	0	0.042	-0.001	60.827	0.001	0.001	0.000	0.000	0.000	0.000
259	A	1748	ALA	0	0.002	0.001	63.769	0.001	0.001	0.000	0.000	0.000	0.000
260	A	1749	ALA	0	-0.008	-0.007	63.442	0.001	0.001	0.000	0.000	0.000	0.000
261	A	1750	GLN	0	0.006	-0.010	63.072	0.000	0.000	0.000	0.000	0.000	0.000
262	A	1751	LEU	0	-0.017	0.007	66.567	0.001	0.001	0.000	0.000	0.000	0.000
263	A	1752	LEU	0	-0.052	-0.030	67.572	0.001	0.001	0.000	0.000	0.000	0.000
264	A	1753	GLN	0	0.003	0.021	67.350	0.000	0.000	0.000	0.000	0.000	0.000
265	A	1754	VAL	0	-0.026	0.024	70.153	0.000	0.000	0.000	0.000	0.000	0.000
266	A	1755	LYS	1	0.938	0.980	72.740	0.011	0.011	0.000	0.000	0.000	0.000
267	A	1756	LYS	1	0.793	0.890	73.786	0.011	0.011	0.000	0.000	0.000	0.000
268	A	1757	LYS	1	0.962	0.993	77.994	0.009	0.009	0.000	0.000	0.000	0.000
269	A	1758	THR	0	0.005	0.003	80.902	0.000	0.000	0.000	0.000	0.000	0.000
270	A	1759	ASP	-1	-0.824	-0.934	80.461	-0.011	-0.011	0.000	0.000	0.000	0.000
271	A	1760	ASP	-1	-0.874	-0.936	78.654	-0.012	-0.012	0.000	0.000	0.000	0.000
272	A	1761	ASP	-1	-0.758	-0.850	76.601	-0.012	-0.012	0.000	0.000	0.000	0.000
273	A	1762	ALA	0	0.009	-0.003	75.597	0.000	0.000	0.000	0.000	0.000	0.000
274	A	1763	GLU	-1	-0.816	-0.866	74.835	-0.014	-0.014	0.000	0.000	0.000	0.000
275	A	1764	ALA	0	0.024	0.011	72.621	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	1765	ILE	0	0.002	-0.005	71.097	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	1766	CYS	0	-0.079	-0.039	70.313	0.000	0.000	0.000	0.000	0.000	0.000
278	A	1767	SER	0	-0.016	0.018	69.428	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	1768	MET	0	0.038	0.026	66.682	0.000	0.000	0.000	0.000	0.000	0.000
280	A	1769	CYS	0	-0.044	-0.003	65.429	0.000	0.000	0.000	0.000	0.000	0.000
281	A	1770	ASN	0	0.037	0.025	60.994	0.000	0.000	0.000	0.000	0.000	0.000
282	A	1771	ALA	0	-0.003	0.014	60.514	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	1772	LEU	0	-0.033	0.004	62.444	0.000	0.000	0.000	0.000	0.000	0.000
284	A	1773	THR	0	0.041	0.020	65.235	0.000	0.000	0.000	0.000	0.000	0.000
285	A	1774	THR	0	-0.003	-0.046	67.417	0.000	0.000	0.000	0.000	0.000	0.000
286	A	1775	ALA	0	-0.003	0.013	70.036	0.001	0.001	0.000	0.000	0.000	0.000
287	A	1776	GLN	0	0.039	0.021	63.692	0.000	0.000	0.000	0.000	0.000	0.000
288	A	1777	ILE	0	0.032	0.025	68.969	0.000	0.000	0.000	0.000	0.000	0.000
289	A	1778	VAL	0	0.016	0.001	70.918	0.001	0.001	0.000	0.000	0.000	0.000
290	A	1779	LYS	1	0.921	0.974	71.062	0.013	0.013	0.000	0.000	0.000	0.000
291	A	1780	VAL	0	0.043	0.015	68.636	0.000	0.000	0.000	0.000	0.000	0.000
292	A	1781	LEU	0	0.005	0.003	71.938	0.000	0.000	0.000	0.000	0.000	0.000
293	A	1782	ASN	0	-0.022	-0.004	75.176	0.001	0.001	0.000	0.000	0.000	0.000
294	A	1783	LEU	0	-0.098	-0.035	71.679	0.000	0.000	0.000	0.000	0.000	0.000
295	A	1784	TYR	0	-0.093	-0.110	73.431	0.000	0.000	0.000	0.000	0.000	0.000
296	A	1785	THR	0	0.036	0.061	75.332	0.000	0.000	0.000	0.000	0.000	0.000
297	A	1786	PRO	0	-0.017	0.011	76.523	0.000	0.000	0.000	0.000	0.000	0.000
298	A	1787	VAL	0	0.003	-0.001	75.948	0.000	0.000	0.000	0.000	0.000	0.000
299	A	1788	ASN	0	-0.016	-0.020	77.889	0.000	0.000	0.000	0.000	0.000	0.000
300	A	1789	GLU	-1	-0.908	-0.959	81.455	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	1790	PHE	0	-0.023	0.005	82.916	0.000	0.000	0.000	0.000	0.000	0.000
302	A	1791	GLU	-1	-0.803	-0.806	77.363	-0.010	-0.010	0.000	0.000	0.000	0.000
303	A	1792	GLU	-1	-0.904	-0.949	82.006	-0.008	-0.008	0.000	0.000	0.000	0.000
304	A	1793	ARG	1	0.833	0.900	78.321	0.009	0.009	0.000	0.000	0.000	0.000
305	A	1794	VAL	0	-0.004	0.016	77.305	0.000	0.000	0.000	0.000	0.000	0.000
306	A	1795	SER	0	0.021	0.009	80.744	0.000	0.000	0.000	0.000	0.000	0.000
307	A	1796	VAL	0	0.054	0.009	82.382	0.000	0.000	0.000	0.000	0.000	0.000
308	A	1797	SER	0	-0.003	-0.005	83.413	0.000	0.000	0.000	0.000	0.000	0.000
309	A	1798	PHE	0	0.032	0.032	76.950	0.000	0.000	0.000	0.000	0.000	0.000
310	A	1799	ILE	0	0.041	0.008	78.004	0.000	0.000	0.000	0.000	0.000	0.000
311	A	1800	ARG	1	0.954	0.975	79.171	0.010	0.010	0.000	0.000	0.000	0.000
312	A	1801	THR	0	0.002	0.010	80.037	0.000	0.000	0.000	0.000	0.000	0.000
313	A	1802	ILE	0	-0.020	0.001	74.571	0.000	0.000	0.000	0.000	0.000	0.000
314	A	1803	GLN	0	0.016	-0.004	76.339	0.000	0.000	0.000	0.000	0.000	0.000
315	A	1804	MET	0	-0.028	-0.012	77.386	0.000	0.000	0.000	0.000	0.000	0.000
316	A	1805	ARG	1	0.935	0.959	76.024	0.013	0.013	0.000	0.000	0.000	0.000
317	A	1806	LEU	0	-0.005	0.002	71.508	0.000	0.000	0.000	0.000	0.000	0.000
318	A	1807	ARG	1	0.925	0.975	73.630	0.013	0.013	0.000	0.000	0.000	0.000
319	A	1808	ASP	-1	-0.907	-0.948	74.360	-0.016	-0.016	0.000	0.000	0.000	0.000
320	A	1809	ARG	1	0.826	0.921	67.561	0.017	0.017	0.000	0.000	0.000	0.000
321	A	1810	LYS	1	0.946	0.988	66.794	0.020	0.020	0.000	0.000	0.000	0.000
322	A	1811	ASP	-1	-0.898	-0.967	67.281	-0.017	-0.017	0.000	0.000	0.000	0.000
323	A	1812	SER	0	0.055	0.030	65.239	0.000	0.000	0.000	0.000	0.000	0.000
324	A	1813	PRO	0	0.029	0.026	67.435	0.000	0.000	0.000	0.000	0.000	0.000
325	A	1814	GLN	0	0.054	0.037	65.348	0.001	0.001	0.000	0.000	0.000	0.000
326	A	1815	LEU	0	0.024	0.013	67.728	0.000	0.000	0.000	0.000	0.000	0.000
327	A	1816	LEU	0	-0.007	-0.004	63.815	0.000	0.000	0.000	0.000	0.000	0.000
328	A	1817	MET	0	0.029	0.032	57.553	0.000	0.000	0.000	0.000	0.000	0.000
329	A	1818	ASP	-1	-0.773	-0.871	57.673	-0.021	-0.021	0.000	0.000	0.000	0.000
330	A	1819	ALA	0	0.007	0.007	56.335	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	1820	LYS	1	0.861	0.926	53.933	0.020	0.020	0.000	0.000	0.000	0.000
332	A	1821	HIS	0	-0.015	0.007	52.174	0.000	0.000	0.000	0.000	0.000	0.000
333	A	1822	ILE	0	-0.018	-0.004	47.021	0.000	0.000	0.000	0.000	0.000	0.000
334	A	1823	PHE	0	-0.015	-0.007	47.273	0.000	0.000	0.000	0.000	0.000	0.000
335	A	1824	PRO	0	0.045	0.025	46.361	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	1825	VAL	0	0.029	0.080	40.078	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	1826	THR	0	0.016	-0.020	39.470	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	1827	PHE	0	0.038	0.015	34.559	0.001	0.001	0.000	0.000	0.000	0.000
339	A	1828	PRO	0	-0.008	0.025	34.584	-0.005	-0.005	0.000	0.000	0.000	0.000
340	A	1829	PHE	0	0.005	0.014	26.122	0.001	0.001	0.000	0.000	0.000	0.000
341	A	1830	ASN	0	0.006	0.001	29.085	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	1831	PRO	0	0.050	0.060	24.599	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	1832	SER	0	0.014	0.041	21.542	0.008	0.008	0.000	0.000	0.000	0.000
344	A	1833	SER	0	0.093	0.043	20.028	-0.015	-0.015	0.000	0.000	0.000	0.000
345	A	1834	LEU	0	-0.016	0.015	16.834	-0.024	-0.024	0.000	0.000	0.000	0.000
346	A	1835	ALA	0	0.039	0.031	12.644	-0.008	-0.008	0.000	0.000	0.000	0.000
347	A	1836	LEU	0	0.025	-0.004	13.656	0.013	0.013	0.000	0.000	0.000	0.000
348	A	1837	GLU	-1	-0.692	-0.828	8.458	-0.579	-0.579	0.000	0.000	0.000	0.000
349	A	1838	THR	0	-0.081	-0.035	8.968	-0.013	-0.013	0.000	0.000	0.000	0.000
350	A	1839	ILE	0	0.023	0.019	10.871	0.096	0.096	0.000	0.000	0.000	0.000
351	A	1840	GLN	0	-0.020	0.014	11.080	0.014	0.014	0.000	0.000	0.000	0.000
352	A	1841	ILE	0	-0.009	-0.013	14.466	0.000	0.000	0.000	0.000	0.000	0.000
353	A	1842	PRO	0	0.012	0.006	17.712	0.022	0.022	0.000	0.000	0.000	0.000
354	A	1843	ALA	0	0.067	0.035	19.584	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	1844	SER	0	0.003	-0.012	20.883	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	1845	LEU	0	-0.036	-0.014	22.303	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	1846	GLY	0	0.014	0.031	24.289	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	1847	LEU	0	-0.003	-0.023	21.469	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	1848	GLY	0	0.017	0.009	19.772	-0.005	-0.005	0.000	0.000	0.000	0.000
360	A	1849	PHE	0	-0.030	-0.004	19.581	0.007	0.007	0.000	0.000	0.000	0.000
361	A	1850	ILE	0	0.007	0.017	17.152	-0.006	-0.006	0.000	0.000	0.000	0.000
362	A	1851	SER	0	0.000	0.006	14.296	0.030	0.030	0.000	0.000	0.000	0.000
363	A	1852	ARG	1	0.851	0.924	8.791	0.149	0.149	0.000	0.000	0.000	0.000
364	A	1853	VAL	-1	-0.702	-0.812	9.000	-0.567	-0.567	0.000	0.000	0.000	0.000
365	A	1901	EPE	1	0.810	0.885	28.491	0.069	0.069	0.000	0.000	0.000	0.000
366	A	2001	HOH	0	-0.019	-0.013	66.786	0.000	0.000	0.000	0.000	0.000	0.000
367	A	2002	HOH	0	-0.031	-0.018	27.455	0.002	0.002	0.000	0.000	0.000	0.000
368	A	2003	HOH	0	-0.023	-0.016	61.977	0.000	0.000	0.000	0.000	0.000	0.000
369	A	2004	HOH	0	-0.052	-0.041	58.018	0.000	0.000	0.000	0.000	0.000	0.000
370	A	2007	HOH	0	-0.022	-0.062	33.846	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	2008	HOH	0	-0.014	-0.022	69.891	0.000	0.000	0.000	0.000	0.000	0.000
372	A	2009	HOH	0	-0.026	-0.021	19.385	0.007	0.007	0.000	0.000	0.000	0.000
373	A	2010	HOH	0	-0.002	0.000	45.930	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	2011	HOH	0	-0.006	-0.019	81.445	0.000	0.000	0.000	0.000	0.000	0.000
375	A	2012	HOH	0	-0.039	-0.029	55.276	0.000	0.000	0.000	0.000	0.000	0.000
376	A	2013	HOH	0	-0.035	-0.020	18.817	-0.014	-0.014	0.000	0.000	0.000	0.000
377	A	2014	HOH	0	0.023	0.003	14.976	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	2015	HOH	0	-0.047	-0.048	41.708	0.000	0.000	0.000	0.000	0.000	0.000
379	A	2016	HOH	0	-0.021	-0.022	58.246	0.000	0.000	0.000	0.000	0.000	0.000
380	A	2018	HOH	0	0.018	-0.002	75.311	0.000	0.000	0.000	0.000	0.000	0.000
381	A	2019	HOH	0	-0.029	-0.022	13.049	0.020	0.020	0.000	0.000	0.000	0.000
382	A	2020	HOH	0	0.001	-0.013	23.124	0.006	0.006	0.000	0.000	0.000	0.000
383	A	2021	HOH	0	-0.014	-0.003	47.026	0.001	0.001	0.000	0.000	0.000	0.000
384	A	2023	HOH	0	0.034	0.020	51.673	0.000	0.000	0.000	0.000	0.000	0.000
385	A	2024	HOH	0	0.010	-0.001	31.360	0.002	0.002	0.000	0.000	0.000	0.000
386	A	2025	HOH	0	-0.037	-0.030	72.595	0.000	0.000	0.000	0.000	0.000	0.000
387	A	2026	HOH	0	-0.042	-0.032	74.479	0.000	0.000	0.000	0.000	0.000	0.000
388	A	2027	HOH	0	0.003	0.007	58.785	0.000	0.000	0.000	0.000	0.000	0.000
389	A	2028	HOH	0	-0.011	-0.015	73.762	0.000	0.000	0.000	0.000	0.000	0.000
390	A	2029	HOH	0	-0.033	-0.023	42.742	0.000	0.000	0.000	0.000	0.000	0.000
391	A	2030	HOH	0	-0.006	-0.011	32.976	0.000	0.000	0.000	0.000	0.000	0.000
392	A	2031	HOH	0	0.039	0.027	13.562	-0.014	-0.014	0.000	0.000	0.000	0.000
393	A	2032	HOH	0	-0.052	-0.040	44.956	0.000	0.000	0.000	0.000	0.000	0.000
394	A	2033	HOH	0	0.010	0.020	31.069	0.002	0.002	0.000	0.000	0.000	0.000
395	A	2034	HOH	0	-0.017	-0.015	78.327	0.000	0.000	0.000	0.000	0.000	0.000
396	A	2035	HOH	0	0.000	-0.013	59.121	0.000	0.000	0.000	0.000	0.000	0.000
397	A	2036	HOH	0	0.001	0.006	18.676	0.004	0.004	0.000	0.000	0.000	0.000
398	A	2037	HOH	0	0.047	0.027	32.983	0.001	0.001	0.000	0.000	0.000	0.000
399	A	2038	HOH	0	-0.011	-0.003	51.719	0.000	0.000	0.000	0.000	0.000	0.000
400	A	2039	HOH	0	-0.024	-0.023	24.197	0.005	0.005	0.000	0.000	0.000	0.000
401	A	2040	HOH	0	-0.001	0.005	31.312	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	2041	HOH	0	-0.019	-0.022	51.898	0.000	0.000	0.000	0.000	0.000	0.000
403	A	2042	HOH	0	0.006	-0.004	26.780	0.001	0.001	0.000	0.000	0.000	0.000
404	A	2043	HOH	0	0.024	0.014	14.181	-0.003	-0.003	0.000	0.000	0.000	0.000
405	A	2044	HOH	0	-0.012	-0.014	29.959	0.000	0.000	0.000	0.000	0.000	0.000
406	A	2045	HOH	0	0.025	0.041	56.118	0.000	0.000	0.000	0.000	0.000	0.000
407	A	2049	HOH	0	-0.020	0.023	77.434	0.000	0.000	0.000	0.000	0.000	0.000
408	A	2050	HOH	0	-0.030	-0.024	15.620	0.007	0.007	0.000	0.000	0.000	0.000
409	A	2051	HOH	0	-0.010	-0.006	38.394	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	2052	HOH	0	-0.029	-0.027	81.074	0.000	0.000	0.000	0.000	0.000	0.000
411	A	2054	HOH	0	-0.038	-0.032	10.710	-0.014	-0.014	0.000	0.000	0.000	0.000
412	A	2055	HOH	0	-0.029	-0.016	50.237	0.000	0.000	0.000	0.000	0.000	0.000
413	A	2057	HOH	0	-0.001	0.003	67.569	0.000	0.000	0.000	0.000	0.000	0.000
414	A	2059	HOH	0	0.008	-0.007	71.730	0.000	0.000	0.000	0.000	0.000	0.000
415	A	2060	HOH	0	-0.057	-0.032	63.049	0.000	0.000	0.000	0.000	0.000	0.000
416	A	2061	HOH	0	0.012	0.004	74.020	0.000	0.000	0.000	0.000	0.000	0.000
417	A	2062	HOH	0	-0.011	-0.014	61.663	0.000	0.000	0.000	0.000	0.000	0.000
418	A	2063	HOH	0	0.003	0.012	33.442	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	2064	HOH	0	-0.019	-0.018	17.830	-0.011	-0.011	0.000	0.000	0.000	0.000
420	A	2065	HOH	0	-0.013	-0.006	9.060	-0.014	-0.014	0.000	0.000	0.000	0.000
421	A	2066	HOH	0	-0.025	-0.034	21.739	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	2069	HOH	0	-0.010	-0.010	47.887	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	2070	HOH	0	0.027	0.020	51.737	0.000	0.000	0.000	0.000	0.000	0.000
424	A	2071	HOH	0	-0.047	-0.031	51.208	0.000	0.000	0.000	0.000	0.000	0.000
425	A	2072	HOH	0	-0.030	-0.049	13.746	0.018	0.018	0.000	0.000	0.000	0.000
426	A	2074	HOH	0	0.039	0.024	43.731	0.000	0.000	0.000	0.000	0.000	0.000
427	A	2075	HOH	0	0.031	0.009	77.126	0.000	0.000	0.000	0.000	0.000	0.000
428	A	2076	HOH	0	-0.004	0.001	25.363	-0.003	-0.003	0.000	0.000	0.000	0.000
429	A	2077	HOH	0	-0.034	-0.023	73.005	0.000	0.000	0.000	0.000	0.000	0.000
430	A	2078	HOH	0	-0.030	-0.022	40.025	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	2079	HOH	0	-0.009	-0.009	28.391	0.001	0.001	0.000	0.000	0.000	0.000
432	A	2080	HOH	0	0.050	0.022	75.672	0.000	0.000	0.000	0.000	0.000	0.000
433	A	2081	HOH	0	-0.017	-0.024	33.428	0.002	0.002	0.000	0.000	0.000	0.000
434	A	2082	HOH	0	-0.032	-0.021	19.446	0.007	0.007	0.000	0.000	0.000	0.000
435	A	2083	HOH	0	0.032	0.016	44.716	0.000	0.000	0.000	0.000	0.000	0.000
436	A	2084	HOH	0	-0.050	-0.042	72.034	0.000	0.000	0.000	0.000	0.000	0.000
437	A	2085	HOH	0	0.034	0.030	51.402	0.000	0.000	0.000	0.000	0.000	0.000
438	A	2089	HOH	0	-0.019	-0.049	19.324	0.008	0.008	0.000	0.000	0.000	0.000
439	A	2090	HOH	0	-0.041	-0.025	17.151	0.005	0.005	0.000	0.000	0.000	0.000
440	A	2091	HOH	0	-0.007	-0.001	83.748	0.000	0.000	0.000	0.000	0.000	0.000
441	A	2094	HOH	0	-0.058	-0.049	44.309	0.001	0.001	0.000	0.000	0.000	0.000
442	A	2096	HOH	0	-0.027	-0.043	60.036	0.000	0.000	0.000	0.000	0.000	0.000
443	A	2097	HOH	0	-0.020	-0.021	49.401	0.001	0.001	0.000	0.000	0.000	0.000
444	A	2099	HOH	0	-0.063	-0.055	62.464	0.000	0.000	0.000	0.000	0.000	0.000
445	A	2100	HOH	0	-0.047	-0.047	39.961	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	2102	HOH	0	0.009	-0.001	20.589	0.000	0.000	0.000	0.000	0.000	0.000
447	A	2103	HOH	0	0.015	0.008	29.124	0.001	0.001	0.000	0.000	0.000	0.000
448	A	2104	HOH	0	0.023	0.017	30.432	0.001	0.001	0.000	0.000	0.000	0.000
449	A	2105	HOH	0	-0.058	-0.047	20.427	0.003	0.003	0.000	0.000	0.000	0.000
450	A	2106	HOH	0	-0.014	-0.008	5.920	0.071	0.071	0.000	0.000	0.000	0.000
451	A	2107	HOH	0	0.030	0.010	36.157	0.000	0.000	0.000	0.000	0.000	0.000
452	A	2108	HOH	0	-0.016	-0.013	20.452	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	2116	HOH	0	-0.036	-0.029	37.225	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	2117	HOH	0	-0.061	-0.049	27.254	0.001	0.001	0.000	0.000	0.000	0.000
455	A	2118	HOH	0	-0.028	-0.019	42.260	0.001	0.001	0.000	0.000	0.000	0.000
456	A	2120	HOH	0	-0.036	-0.018	19.382	-0.002	-0.002	0.000	0.000	0.000	0.000
457	A	2121	HOH	0	-0.041	-0.036	51.385	0.000	0.000	0.000	0.000	0.000	0.000
458	A	2124	HOH	0	-0.005	0.003	33.679	-0.003	-0.003	0.000	0.000	0.000	0.000
459	A	2127	HOH	0	-0.007	-0.024	35.810	0.001	0.001	0.000	0.000	0.000	0.000
460	A	2128	HOH	0	-0.018	-0.016	26.843	0.005	0.005	0.000	0.000	0.000	0.000
461	A	2129	HOH	0	-0.007	-0.010	67.700	0.000	0.000	0.000	0.000	0.000	0.000
462	A	2130	HOH	0	-0.039	-0.023	71.985	0.000	0.000	0.000	0.000	0.000	0.000
463	A	2131	HOH	0	-0.001	0.002	11.926	0.049	0.049	0.000	0.000	0.000	0.000
464	A	2132	HOH	0	0.023	0.012	38.399	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	2133	HOH	0	-0.079	-0.080	40.788	0.000	0.000	0.000	0.000	0.000	0.000
466	A	2135	HOH	0	0.025	0.018	33.974	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	2136	HOH	0	-0.002	-0.002	79.522	0.000	0.000	0.000	0.000	0.000	0.000
468	A	2138	HOH	0	-0.063	-0.050	82.698	0.000	0.000	0.000	0.000	0.000	0.000
469	A	2139	HOH	0	0.036	0.020	15.510	-0.003	-0.003	0.000	0.000	0.000	0.000
470	A	2141	HOH	0	0.010	0.008	22.823	-0.003	-0.003	0.000	0.000	0.000	0.000
471	A	2142	HOH	0	-0.057	-0.034	39.627	0.001	0.001	0.000	0.000	0.000	0.000
472	A	2144	HOH	0	-0.040	-0.034	32.486	0.001	0.001	0.000	0.000	0.000	0.000
473	A	2146	HOH	0	-0.003	-0.002	41.763	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	2148	HOH	0	-0.043	-0.013	42.440	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	2149	HOH	0	0.073	0.085	35.291	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	2150	HOH	0	0.006	-0.001	22.513	0.001	0.001	0.000	0.000	0.000	0.000
477	A	2151	HOH	0	-0.046	-0.047	30.889	0.001	0.001	0.000	0.000	0.000	0.000
478	A	2155	HOH	0	-0.054	-0.043	27.538	0.000	0.000	0.000	0.000	0.000	0.000
479	A	2162	HOH	0	0.032	0.018	59.094	0.000	0.000	0.000	0.000	0.000	0.000
480	A	2170	HOH	0	-0.031	-0.016	84.502	0.000	0.000	0.000	0.000	0.000	0.000
481	A	2171	HOH	0	-0.022	-0.032	35.054	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	2172	HOH	0	-0.072	-0.066	30.423	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	2174	HOH	0	-0.019	-0.049	38.677	0.000	0.000	0.000	0.000	0.000	0.000
484	A	2175	HOH	0	0.011	0.022	69.521	0.000	0.000	0.000	0.000	0.000	0.000
485	A	2176	HOH	0	-0.048	-0.033	75.342	0.000	0.000	0.000	0.000	0.000	0.000
486	A	2178	HOH	0	0.015	0.018	71.648	0.000	0.000	0.000	0.000	0.000	0.000
487	A	2181	HOH	0	-0.027	-0.027	28.049	0.000	0.000	0.000	0.000	0.000	0.000
488	A	2183	HOH	0	0.049	0.043	27.124	0.003	0.003	0.000	0.000	0.000	0.000
489	A	2192	HOH	0	0.063	0.046	29.686	-0.002	-0.002	0.000	0.000	0.000	0.000
490	A	2194	HOH	0	-0.003	0.006	46.207	0.000	0.000	0.000	0.000	0.000	0.000
491	A	2195	HOH	0	-0.019	-0.014	8.042	-0.053	-0.053	0.000	0.000	0.000	0.000
492	A	2196	HOH	0	-0.059	-0.065	60.829	0.000	0.000	0.000	0.000	0.000	0.000
493	A	2197	HOH	0	-0.066	-0.055	77.150	0.000	0.000	0.000	0.000	0.000	0.000
494	A	2198	HOH	0	0.024	0.025	22.777	0.004	0.004	0.000	0.000	0.000	0.000
495	A	2199	HOH	0	-0.048	-0.062	43.048	0.000	0.000	0.000	0.000	0.000	0.000
496	A	2200	HOH	0	-0.025	-0.029	29.242	0.001	0.001	0.000	0.000	0.000	0.000
497	A	2201	HOH	0	-0.028	-0.056	34.989	-0.002	-0.002	0.000	0.000	0.000	0.000
498	A	2202	HOH	0	0.012	0.002	22.426	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	2203	HOH	0	0.023	0.005	46.826	0.000	0.000	0.000	0.000	0.000	0.000
500	A	2204	HOH	0	-0.004	-0.011	66.226	0.000	0.000	0.000	0.000	0.000	0.000
501	A	2205	HOH	0	-0.034	-0.068	35.407	0.000	0.000	0.000	0.000	0.000	0.000
502	A	2208	HOH	0	-0.033	-0.030	24.551	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	2210	HOH	0	-0.009	0.009	32.754	0.000	0.000	0.000	0.000	0.000	0.000
504	A	2211	HOH	0	-0.011	-0.019	56.636	0.000	0.000	0.000	0.000	0.000	0.000
505	A	2213	HOH	0	-0.084	-0.076	25.079	0.000	0.000	0.000	0.000	0.000	0.000
506	A	2214	HOH	0	-0.013	-0.027	37.465	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	2215	HOH	0	-0.077	-0.060	16.537	0.004	0.004	0.000	0.000	0.000	0.000
508	A	2216	HOH	0	-0.059	-0.053	77.334	0.000	0.000	0.000	0.000	0.000	0.000
509	A	2217	HOH	0	-0.049	-0.041	33.580	0.002	0.002	0.000	0.000	0.000	0.000
510	A	2218	HOH	0	-0.083	-0.097	41.414	0.000	0.000	0.000	0.000	0.000	0.000
511	A	2222	HOH	0	-0.039	-0.019	39.213	0.001	0.001	0.000	0.000	0.000	0.000
512	A	2223	HOH	0	0.027	0.016	56.652	0.000	0.000	0.000	0.000	0.000	0.000
513	A	2224	HOH	0	-0.053	-0.044	24.254	0.002	0.002	0.000	0.000	0.000	0.000
514	A	2225	HOH	0	0.013	0.004	10.833	-0.032	-0.032	0.000	0.000	0.000	0.000
515	A	2228	HOH	0	0.015	0.014	51.343	0.000	0.000	0.000	0.000	0.000	0.000
516	A	2231	HOH	0	-0.002	-0.010	23.930	-0.006	-0.006	0.000	0.000	0.000	0.000
517	A	2232	HOH	0	-0.058	-0.039	19.064	0.005	0.005	0.000	0.000	0.000	0.000
518	A	2233	HOH	0	-0.022	-0.025	29.638	0.000	0.000	0.000	0.000	0.000	0.000
519	A	2236	HOH	0	-0.022	-0.014	48.147	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	2238	HOH	0	-0.039	-0.033	70.876	0.000	0.000	0.000	0.000	0.000	0.000
521	A	2243	HOH	0	-0.015	-0.008	6.023	0.055	0.055	0.000	0.000	0.000	0.000
522	A	2247	HOH	0	-0.020	-0.044	53.516	0.000	0.000	0.000	0.000	0.000	0.000
523	A	2249	HOH	0	-0.044	-0.045	47.209	0.000	0.000	0.000	0.000	0.000	0.000
524	A	2254	HOH	0	-0.058	-0.031	84.062	0.000	0.000	0.000	0.000	0.000	0.000
525	A	2257	HOH	0	-0.073	-0.074	53.062	0.000	0.000	0.000	0.000	0.000	0.000
526	A	2260	HOH	0	-0.049	-0.036	8.151	0.073	0.073	0.000	0.000	0.000	0.000
527	A	2264	HOH	0	-0.033	-0.019	79.974	0.000	0.000	0.000	0.000	0.000	0.000
528	A	2265	HOH	0	-0.043	-0.030	32.580	0.001	0.001	0.000	0.000	0.000	0.000
529	A	2266	HOH	0	0.040	0.021	77.261	0.000	0.000	0.000	0.000	0.000	0.000
530	A	2272	HOH	0	-0.008	-0.012	52.315	0.000	0.000	0.000	0.000	0.000	0.000
531	A	2273	HOH	0	-0.017	-0.011	60.945	0.000	0.000	0.000	0.000	0.000	0.000
532	A	2277	HOH	0	-0.066	-0.056	56.152	0.000	0.000	0.000	0.000	0.000	0.000
533	A	2280	HOH	0	-0.050	-0.028	75.996	0.000	0.000	0.000	0.000	0.000	0.000
534	A	2281	HOH	0	-0.040	-0.021	9.492	0.038	0.038	0.000	0.000	0.000	0.000
535	A	2282	HOH	0	0.023	0.017	22.890	-0.001	-0.001	0.000	0.000	0.000	0.000
536	A	2284	HOH	0	-0.006	-0.002	28.084	-0.003	-0.003	0.000	0.000	0.000	0.000
537	A	2285	HOH	0	-0.010	-0.016	28.772	-0.003	-0.003	0.000	0.000	0.000	0.000
538	A	2286	HOH	0	-0.018	-0.009	17.173	0.015	0.015	0.000	0.000	0.000	0.000
539	A	2287	HOH	0	-0.033	-0.034	33.350	0.000	0.000	0.000	0.000	0.000	0.000
540	A	2288	HOH	0	0.051	0.031	14.698	-0.007	-0.007	0.000	0.000	0.000	0.000
541	A	2289	HOH	0	-0.042	-0.032	64.424	0.000	0.000	0.000	0.000	0.000	0.000
542	A	2290	HOH	0	-0.087	-0.091	39.298	0.000	0.000	0.000	0.000	0.000	0.000
543	A	2291	HOH	0	-0.022	-0.015	63.634	0.000	0.000	0.000	0.000	0.000	0.000
544	A	2292	HOH	0	-0.032	-0.024	71.274	0.000	0.000	0.000	0.000	0.000	0.000
545	A	2293	HOH	0	-0.031	-0.019	50.405	0.000	0.000	0.000	0.000	0.000	0.000
546	A	2294	HOH	0	-0.026	-0.019	35.198	-0.002	-0.002	0.000	0.000	0.000	0.000
547	A	2297	HOH	0	-0.034	-0.034	28.752	-0.003	-0.003	0.000	0.000	0.000	0.000
548	A	2299	HOH	0	-0.028	-0.017	43.463	0.001	0.001	0.000	0.000	0.000	0.000
549	A	2300	HOH	0	-0.014	-0.011	11.751	0.031	0.031	0.000	0.000	0.000	0.000
550	A	2301	HOH	0	-0.057	-0.074	54.462	0.000	0.000	0.000	0.000	0.000	0.000
551	A	2302	HOH	0	0.023	0.010	82.608	0.000	0.000	0.000	0.000	0.000	0.000
552	A	2304	HOH	0	-0.034	-0.028	76.361	0.000	0.000	0.000	0.000	0.000	0.000
553	A	2306	HOH	0	-0.058	-0.043	58.402	0.000	0.000	0.000	0.000	0.000	0.000
554	A	2309	HOH	0	-0.046	-0.028	17.311	0.004	0.004	0.000	0.000	0.000	0.000
555	A	2310	HOH	0	0.048	0.041	65.391	0.000	0.000	0.000	0.000	0.000	0.000
556	A	2311	HOH	0	-0.087	-0.069	76.030	0.000	0.000	0.000	0.000	0.000	0.000
557	A	2312	HOH	0	-0.040	-0.026	59.129	0.000	0.000	0.000	0.000	0.000	0.000
558	A	2313	HOH	0	0.016	0.025	73.197	0.000	0.000	0.000	0.000	0.000	0.000
559	A	2314	HOH	0	-0.002	0.002	23.255	-0.003	-0.003	0.000	0.000	0.000	0.000
560	A	2315	HOH	0	-0.030	-0.017	53.561	0.000	0.000	0.000	0.000	0.000	0.000
561	A	2316	HOH	0	-0.033	-0.034	80.350	0.000	0.000	0.000	0.000	0.000	0.000
562	A	2317	HOH	0	-0.027	-0.020	34.567	0.001	0.001	0.000	0.000	0.000	0.000
563	A	2318	HOH	0	0.036	0.022	74.932	0.000	0.000	0.000	0.000	0.000	0.000
564	A	2319	HOH	0	0.006	0.002	78.440	0.000	0.000	0.000	0.000	0.000	0.000
565	A	2320	HOH	0	-0.018	-0.017	40.817	-0.001	-0.001	0.000	0.000	0.000	0.000
566	A	2321	HOH	0	-0.007	-0.007	55.134	0.000	0.000	0.000	0.000	0.000	0.000
567	A	2322	HOH	0	0.053	0.044	43.474	0.000	0.000	0.000	0.000	0.000	0.000
568	A	2323	HOH	0	-0.001	-0.003	56.284	0.000	0.000	0.000	0.000	0.000	0.000
569	A	2326	HOH	0	-0.030	-0.022	55.570	0.000	0.000	0.000	0.000	0.000	0.000
570	A	2327	HOH	0	0.040	0.029	46.356	0.000	0.000	0.000	0.000	0.000	0.000
571	A	2328	HOH	0	-0.033	-0.021	41.471	-0.001	-0.001	0.000	0.000	0.000	0.000
572	A	2331	HOH	0	0.036	0.020	31.606	0.000	0.000	0.000	0.000	0.000	0.000
573	A	2332	HOH	0	0.020	0.016	84.912	0.000	0.000	0.000	0.000	0.000	0.000
574	A	2335	HOH	0	-0.001	-0.004	21.360	-0.002	-0.002	0.000	0.000	0.000	0.000
575	A	2341	HOH	0	-0.033	-0.052	41.791	0.000	0.000	0.000	0.000	0.000	0.000
576	A	2342	HOH	0	-0.078	-0.095	22.929	0.000	0.000	0.000	0.000	0.000	0.000
577	A	2343	HOH	0	-0.008	-0.010	26.029	0.001	0.001	0.000	0.000	0.000	0.000
578	A	2345	HOH	0	0.050	0.044	7.320	0.039	0.039	0.000	0.000	0.000	0.000
579	A	2347	HOH	0	-0.030	-0.025	50.118	0.000	0.000	0.000	0.000	0.000	0.000
580	A	2348	HOH	0	-0.025	-0.018	55.892	0.000	0.000	0.000	0.000	0.000	0.000
581	A	2350	HOH	0	0.029	0.009	42.300	0.001	0.001	0.000	0.000	0.000	0.000
582	A	2351	HOH	0	-0.008	0.004	22.075	0.003	0.003	0.000	0.000	0.000	0.000
583	A	2353	HOH	0	-0.065	-0.048	9.827	-0.119	-0.119	0.000	0.000	0.000	0.000
584	A	2354	HOH	0	0.040	0.024	46.878	0.001	0.001	0.000	0.000	0.000	0.000
585	A	2355	HOH	0	-0.032	-0.057	77.457	0.000	0.000	0.000	0.000	0.000	0.000
586	A	2356	HOH	0	0.023	0.017	41.228	0.000	0.000	0.000	0.000	0.000	0.000
587	A	2357	HOH	0	0.024	0.014	47.178	0.000	0.000	0.000	0.000	0.000	0.000
588	A	2362	HOH	0	-0.025	-0.015	45.178	0.000	0.000	0.000	0.000	0.000	0.000
589	A	2364	HOH	0	-0.041	-0.031	53.644	0.000	0.000	0.000	0.000	0.000	0.000
590	A	2366	HOH	0	-0.059	-0.044	27.998	0.001	0.001	0.000	0.000	0.000	0.000
591	A	2367	HOH	0	-0.021	-0.021	26.811	0.001	0.001	0.000	0.000	0.000	0.000
592	A	2369	HOH	0	-0.012	-0.014	16.909	-0.018	-0.018	0.000	0.000	0.000	0.000
593	A	2371	HOH	0	-0.029	-0.015	59.280	0.000	0.000	0.000	0.000	0.000	0.000
594	A	2373	HOH	0	0.015	0.028	56.019	0.000	0.000	0.000	0.000	0.000	0.000
595	A	2375	HOH	0	0.028	0.046	37.312	0.001	0.001	0.000	0.000	0.000	0.000
596	A	2376	HOH	0	-0.016	-0.027	69.258	0.000	0.000	0.000	0.000	0.000	0.000
597	A	2377	HOH	0	-0.080	-0.083	57.974	0.000	0.000	0.000	0.000	0.000	0.000
598	A	2378	HOH	0	0.033	0.021	42.276	0.000	0.000	0.000	0.000	0.000	0.000
599	A	2379	HOH	0	0.011	0.009	73.956	0.000	0.000	0.000	0.000	0.000	0.000
600	A	2381	HOH	0	-0.016	-0.017	69.873	0.000	0.000	0.000	0.000	0.000	0.000
601	A	2383	HOH	0	-0.028	-0.027	11.640	-0.010	-0.010	0.000	0.000	0.000	0.000
602	A	2384	HOH	0	-0.042	-0.032	18.224	0.007	0.007	0.000	0.000	0.000	0.000
603	A	2385	HOH	0	-0.017	-0.028	55.569	0.000	0.000	0.000	0.000	0.000	0.000
604	A	2391	HOH	0	-0.039	-0.026	33.178	0.001	0.001	0.000	0.000	0.000	0.000
605	A	2395	HOH	0	0.054	0.034	28.806	0.002	0.002	0.000	0.000	0.000	0.000
606	A	2398	HOH	0	-0.032	-0.028	48.452	0.000	0.000	0.000	0.000	0.000	0.000
607	A	2402	HOH	0	0.006	0.011	46.404	0.000	0.000	0.000	0.000	0.000	0.000
608	A	2404	HOH	0	0.003	0.001	52.368	0.000	0.000	0.000	0.000	0.000	0.000
609	A	2407	HOH	0	0.041	0.021	66.975	0.000	0.000	0.000	0.000	0.000	0.000
610	A	2408	HOH	0	-0.027	-0.052	52.706	0.000	0.000	0.000	0.000	0.000	0.000
611	A	2409	HOH	0	-0.022	-0.016	40.017	-0.001	-0.001	0.000	0.000	0.000	0.000
612	A	2411	HOH	0	-0.021	-0.016	12.420	0.030	0.030	0.000	0.000	0.000	0.000
613	A	2417	HOH	0	0.027	0.026	55.939	0.000	0.000	0.000	0.000	0.000	0.000
614	A	2421	HOH	0	-0.004	0.029	2.082	10.060	0.030	10.251	1.141	-1.362	-0.011
615	A	2425	HOH	0	-0.005	-0.009	32.001	0.000	0.000	0.000	0.000	0.000	0.000
616	A	2426	HOH	0	-0.003	0.000	28.052	-0.002	-0.002	0.000	0.000	0.000	0.000
617	A	2427	HOH	0	-0.013	-0.015	27.742	-0.001	-0.001	0.000	0.000	0.000	0.000
618	B	301	HOH	0	0.003	0.000	32.450	0.000	0.000	0.000	0.000	0.000	0.000
619	B	303	HOH	0	-0.011	-0.011	27.942	0.002	0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:1469:ACE)