FMO DATABASE

FMODB ID: XN2RQ

Calculation Name: 1E5M-A-Xray41

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1E5M

Chain ID: A

ChEMBL ID:

UniProt ID: P73283

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	660
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-8349510.073359
FMO2-HF: Nuclear repulsion	8175019.50075
FMO2-HF: Total energy	-174490.572609
FMO2-MP2: Total energy	-174983.495849

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:5:ACE)

Summations of interaction energy for fragment #1(A:5: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.
-1.157	-0.498	-0.01	-0.268	-0.381	0

Interaction energy analysis for fragmet #1(A:5:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.008

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].
3	A	7	LYS	1	0.841	0.935	3.867	1.553	2.212	-0.010	-0.268	-0.381
4	A	8	ARG	1	0.814	0.875	6.747	0.093	0.093	0.000	0.000	0.000
5	A	9	VAL	0	-0.043	-0.023	9.471	0.032	0.032	0.000	0.000	0.000
6	A	10	VAL	0	0.028	0.019	12.743	0.036	0.036	0.000	0.000	0.000
7	A	11	VAL	0	-0.005	-0.003	16.182	-0.013	-0.013	0.000	0.000	0.000
8	A	12	THR	0	0.008	-0.008	18.998	0.021	0.021	0.000	0.000	0.000
9	A	13	GLY	0	0.006	0.006	21.695	0.017	0.017	0.000	0.000	0.000
10	A	14	LEU	0	-0.014	-0.007	24.357	-0.014	-0.014	0.000	0.000	0.000
11	A	15	GLY	0	0.025	0.013	27.042	0.010	0.010	0.000	0.000	0.000
12	A	16	ALA	0	-0.040	-0.029	29.844	-0.006	-0.006	0.000	0.000	0.000
13	A	17	ILE	0	-0.033	0.010	32.517	0.006	0.006	0.000	0.000	0.000
14	A	18	THR	0	0.018	-0.004	34.515	-0.002	-0.002	0.000	0.000	0.000
15	A	19	PRO	0	-0.003	0.008	37.262	0.003	0.003	0.000	0.000	0.000
16	A	20	ILE	0	0.008	0.019	37.075	0.004	0.004	0.000	0.000	0.000
17	A	21	GLY	0	0.041	0.028	38.884	0.002	0.002	0.000	0.000	0.000
18	A	22	ASN	0	-0.017	-0.014	37.859	-0.006	-0.006	0.000	0.000	0.000
19	A	23	THR	0	0.018	0.011	35.751	-0.002	-0.002	0.000	0.000	0.000
20	A	24	LEU	0	0.024	0.018	29.755	0.001	0.001	0.000	0.000	0.000
21	A	25	GLN	0	-0.014	-0.008	33.429	0.002	0.002	0.000	0.000	0.000
22	A	26	ASP	-1	-0.784	-0.863	35.887	-0.049	-0.049	0.000	0.000	0.000
23	A	27	TYR	0	-0.055	-0.049	31.224	0.004	0.004	0.000	0.000	0.000
24	A	28	TRP	0	0.027	-0.003	31.072	-0.001	-0.001	0.000	0.000	0.000
25	A	29	GLN	0	0.039	0.037	34.972	0.003	0.003	0.000	0.000	0.000
26	A	30	GLY	0	0.032	0.003	38.475	0.003	0.003	0.000	0.000	0.000
27	A	31	LEU	0	-0.028	-0.018	33.102	0.002	0.002	0.000	0.000	0.000
28	A	32	MET	0	-0.045	-0.019	34.113	0.004	0.004	0.000	0.000	0.000
29	A	33	GLU	-1	-0.860	-0.889	38.116	-0.037	-0.037	0.000	0.000	0.000
30	A	34	GLY	0	0.031	0.010	40.194	0.002	0.002	0.000	0.000	0.000
31	A	35	ARG	1	0.777	0.900	41.091	0.049	0.049	0.000	0.000	0.000
32	A	36	ASN	0	0.024	-0.011	41.712	-0.004	-0.004	0.000	0.000	0.000
33	A	37	GLY	0	0.007	0.009	42.409	0.001	0.001	0.000	0.000	0.000
34	A	38	ILE	0	-0.053	-0.021	41.945	-0.001	-0.001	0.000	0.000	0.000
35	A	39	GLY	0	0.028	0.010	45.397	0.002	0.002	0.000	0.000	0.000
36	A	40	PRO	0	0.003	0.005	48.554	-0.001	-0.001	0.000	0.000	0.000
37	A	41	ILE	0	0.004	0.028	46.684	-0.001	-0.001	0.000	0.000	0.000
38	A	42	THR	0	-0.113	-0.067	49.200	0.002	0.002	0.000	0.000	0.000
39	A	43	ARG	1	0.874	0.945	44.862	0.052	0.052	0.000	0.000	0.000
40	A	44	PHE	0	-0.057	-0.029	47.192	0.000	0.000	0.000	0.000	0.000
41	A	45	ASP	-1	-0.832	-0.896	51.470	-0.032	-0.032	0.000	0.000	0.000
42	A	46	ALA	0	0.024	0.001	51.323	0.000	0.000	0.000	0.000	0.000
43	A	47	SER	0	-0.030	-0.024	53.313	0.000	0.000	0.000	0.000	0.000
44	A	48	ASP	-1	-0.844	-0.910	55.164	-0.034	-0.034	0.000	0.000	0.000
45	A	49	GLN	0	-0.028	0.002	50.518	-0.001	-0.001	0.000	0.000	0.000
46	A	50	ALA	0	-0.006	0.003	50.996	0.001	0.001	0.000	0.000	0.000
47	A	51	CYS	0	-0.039	0.021	47.711	0.000	0.000	0.000	0.000	0.000
48	A	52	ARG	1	0.880	0.919	50.154	0.032	0.032	0.000	0.000	0.000
49	A	53	PHE	0	0.023	-0.003	46.345	0.001	0.001	0.000	0.000	0.000
50	A	54	GLY	0	0.068	0.030	44.707	-0.001	-0.001	0.000	0.000	0.000
51	A	55	GLY	0	0.016	0.007	41.840	0.002	0.002	0.000	0.000	0.000
52	A	56	GLU	-1	-0.736	-0.869	41.536	-0.049	-0.049	0.000	0.000	0.000
53	A	57	VAL	0	-0.065	-0.022	39.027	0.001	0.001	0.000	0.000	0.000
54	A	58	LYS	1	0.815	0.895	42.068	0.051	0.051	0.000	0.000	0.000
55	A	59	ASP	-1	-0.908	-0.950	44.084	-0.043	-0.043	0.000	0.000	0.000
56	A	60	PHE	0	-0.039	-0.024	38.918	-0.001	-0.001	0.000	0.000	0.000
57	A	61	ASP	-1	-0.851	-0.913	43.557	-0.046	-0.046	0.000	0.000	0.000
58	A	62	ALA	0	0.057	0.020	40.860	-0.001	-0.001	0.000	0.000	0.000
59	A	63	THR	0	-0.123	-0.075	41.532	-0.001	-0.001	0.000	0.000	0.000
60	A	64	GLN	0	-0.039	0.000	42.774	0.001	0.001	0.000	0.000	0.000
61	A	65	PHE	0	0.004	-0.002	38.049	0.000	0.000	0.000	0.000	0.000
62	A	66	LEU	0	-0.011	0.003	36.749	-0.003	-0.003	0.000	0.000	0.000
63	A	67	ASP	-1	-0.763	-0.863	40.318	-0.047	-0.047	0.000	0.000	0.000
64	A	68	ARG	1	0.991	0.983	42.494	0.042	0.042	0.000	0.000	0.000
65	A	69	LYS	1	0.896	0.961	45.101	0.045	0.045	0.000	0.000	0.000
66	A	70	GLU	-1	-0.741	-0.839	38.560	-0.066	-0.066	0.000	0.000	0.000
67	A	71	ALA	0	0.028	0.027	41.238	-0.002	-0.002	0.000	0.000	0.000
68	A	72	LYS	1	0.892	0.946	42.235	0.041	0.041	0.000	0.000	0.000
69	A	73	ARG	1	0.849	0.937	42.312	0.053	0.053	0.000	0.000	0.000
70	A	74	MET	0	0.048	0.050	37.271	-0.004	-0.004	0.000	0.000	0.000
71	A	75	ASP	-1	-0.725	-0.870	39.347	-0.061	-0.061	0.000	0.000	0.000
72	A	76	ARG	1	0.856	0.914	39.127	0.056	0.056	0.000	0.000	0.000
73	A	77	PHE	0	0.005	0.001	33.573	-0.002	-0.002	0.000	0.000	0.000
74	A	78	CYS	0	-0.027	0.035	34.658	-0.007	-0.007	0.000	0.000	0.000
75	A	79	HIS	0	0.013	0.002	35.259	-0.002	-0.002	0.000	0.000	0.000
76	A	80	PHE	0	-0.009	-0.004	35.025	-0.001	-0.001	0.000	0.000	0.000
77	A	81	ALA	0	0.049	0.029	30.930	-0.002	-0.002	0.000	0.000	0.000
78	A	82	VAL	0	0.031	0.024	31.262	-0.005	-0.005	0.000	0.000	0.000
79	A	83	CYS	0	-0.051	-0.007	32.727	0.000	0.000	0.000	0.000	0.000
80	A	84	ALA	0	0.055	0.032	31.178	0.001	0.001	0.000	0.000	0.000
81	A	85	SER	0	0.035	-0.011	28.549	-0.009	-0.009	0.000	0.000	0.000
82	A	86	GLN	0	-0.015	0.005	29.027	0.000	0.000	0.000	0.000	0.000
83	A	87	GLN	0	-0.027	0.001	31.115	-0.002	-0.002	0.000	0.000	0.000
84	A	88	ALA	0	0.018	0.014	26.234	0.002	0.002	0.000	0.000	0.000
85	A	89	ILE	0	0.039	0.022	25.158	-0.004	-0.004	0.000	0.000	0.000
86	A	90	ASN	0	-0.006	-0.013	27.608	0.003	0.003	0.000	0.000	0.000
87	A	91	ASP	-1	-0.795	-0.838	27.706	-0.091	-0.091	0.000	0.000	0.000
88	A	92	ALA	0	0.020	0.013	23.893	0.004	0.004	0.000	0.000	0.000
89	A	93	LYS	1	0.896	0.938	25.494	0.069	0.069	0.000	0.000	0.000
90	A	94	LEU	0	-0.007	0.016	22.097	0.003	0.003	0.000	0.000	0.000
91	A	95	VAL	0	0.013	-0.004	25.463	0.003	0.003	0.000	0.000	0.000
92	A	96	ILE	0	-0.017	0.012	24.785	-0.006	-0.006	0.000	0.000	0.000
93	A	97	ASN	0	0.042	0.027	26.316	0.004	0.004	0.000	0.000	0.000
94	A	98	GLU	-1	-0.932	-0.990	26.562	-0.070	-0.070	0.000	0.000	0.000
95	A	99	LEU	0	-0.044	-0.013	24.998	-0.003	-0.003	0.000	0.000	0.000
96	A	100	ASN	0	0.041	0.020	21.401	0.001	0.001	0.000	0.000	0.000
97	A	101	ALA	0	0.041	0.030	21.925	-0.018	-0.018	0.000	0.000	0.000
98	A	102	ASP	-1	-0.852	-0.916	21.901	-0.132	-0.132	0.000	0.000	0.000
99	A	103	GLU	-1	-0.933	-0.957	17.330	-0.204	-0.204	0.000	0.000	0.000
100	A	104	ILE	0	0.023	0.007	18.139	-0.034	-0.034	0.000	0.000	0.000
101	A	105	GLY	0	0.041	0.012	20.018	0.019	0.019	0.000	0.000	0.000
102	A	106	VAL	0	-0.052	-0.027	21.508	0.004	0.004	0.000	0.000	0.000
103	A	107	LEU	0	-0.053	-0.030	19.492	-0.002	-0.002	0.000	0.000	0.000
104	A	108	ILE	0	-0.005	0.012	23.179	-0.003	-0.003	0.000	0.000	0.000
105	A	109	GLY	0	0.032	0.024	26.290	0.005	0.005	0.000	0.000	0.000
106	A	110	THR	0	-0.040	-0.039	27.502	0.009	0.009	0.000	0.000	0.000
107	A	111	GLY	0	0.000	-0.010	30.917	-0.005	-0.005	0.000	0.000	0.000
108	A	112	ILE	0	-0.028	-0.032	33.021	0.002	0.002	0.000	0.000	0.000
109	A	113	GLY	0	0.027	0.046	35.252	0.002	0.002	0.000	0.000	0.000
110	A	114	GLY	0	0.039	0.032	36.097	0.003	0.003	0.000	0.000	0.000
111	A	115	LEU	0	-0.013	-0.008	39.415	0.003	0.003	0.000	0.000	0.000
112	A	116	LYS	1	0.914	0.977	41.835	0.050	0.050	0.000	0.000	0.000
113	A	117	VAL	0	-0.001	0.007	42.312	0.003	0.003	0.000	0.000	0.000
114	A	118	LEU	0	0.027	-0.012	41.383	0.003	0.003	0.000	0.000	0.000
115	A	119	GLU	-1	-0.722	-0.807	44.937	-0.048	-0.048	0.000	0.000	0.000
116	A	120	ASP	-1	-0.812	-0.884	47.732	-0.043	-0.043	0.000	0.000	0.000
117	A	121	GLN	0	0.048	0.009	46.949	0.003	0.003	0.000	0.000	0.000
118	A	122	GLN	0	0.054	0.041	48.810	0.001	0.001	0.000	0.000	0.000
119	A	123	THR	0	-0.013	-0.014	50.475	0.002	0.002	0.000	0.000	0.000
120	A	124	ILE	0	-0.005	0.005	51.687	0.002	0.002	0.000	0.000	0.000
121	A	125	LEU	0	-0.010	0.006	50.995	0.002	0.002	0.000	0.000	0.000
122	A	126	LEU	0	-0.034	-0.018	53.924	0.002	0.002	0.000	0.000	0.000
123	A	127	ASP	-1	-0.853	-0.900	56.378	-0.029	-0.029	0.000	0.000	0.000
124	A	128	LYS	1	0.765	0.874	57.300	0.032	0.032	0.000	0.000	0.000
125	A	129	GLY	0	0.014	0.020	57.182	0.001	0.001	0.000	0.000	0.000
126	A	130	PRO	0	0.059	0.004	53.137	-0.001	-0.001	0.000	0.000	0.000
127	A	131	SER	0	-0.055	-0.036	52.983	-0.001	-0.001	0.000	0.000	0.000
128	A	132	ARG	1	0.932	0.959	54.818	0.031	0.031	0.000	0.000	0.000
129	A	133	CYS	0	-0.005	0.028	49.629	0.000	0.000	0.000	0.000	0.000
130	A	134	SER	0	0.026	0.013	47.644	0.000	0.000	0.000	0.000	0.000
131	A	135	PRO	0	0.028	0.013	47.581	-0.002	-0.002	0.000	0.000	0.000
132	A	136	PHE	0	-0.019	-0.030	43.862	-0.001	-0.001	0.000	0.000	0.000
133	A	137	MET	0	0.046	0.024	43.062	-0.003	-0.003	0.000	0.000	0.000
134	A	138	ILE	0	0.061	0.021	39.091	-0.002	-0.002	0.000	0.000	0.000
135	A	139	PRO	0	-0.015	-0.010	38.194	-0.004	-0.004	0.000	0.000	0.000
136	A	140	MET	0	-0.027	0.005	38.384	-0.002	-0.002	0.000	0.000	0.000
137	A	141	MET	0	-0.006	0.018	39.369	0.000	0.000	0.000	0.000	0.000
138	A	142	ILE	0	-0.002	0.006	34.907	-0.002	-0.002	0.000	0.000	0.000
139	A	143	ALA	0	0.109	0.038	31.910	-0.002	-0.002	0.000	0.000	0.000
140	A	144	ASN	0	0.069	0.036	29.851	0.000	0.000	0.000	0.000	0.000
141	A	145	MET	0	-0.057	-0.012	30.827	-0.002	-0.002	0.000	0.000	0.000
142	A	146	ALA	0	0.057	0.032	30.638	0.002	0.002	0.000	0.000	0.000
143	A	147	SER	0	0.036	-0.001	26.293	0.001	0.001	0.000	0.000	0.000
144	A	148	GLY	0	0.017	0.018	28.578	-0.002	-0.002	0.000	0.000	0.000
145	A	149	LEU	0	0.011	-0.015	30.554	0.002	0.002	0.000	0.000	0.000
146	A	150	THR	0	0.022	0.007	28.111	0.006	0.006	0.000	0.000	0.000
147	A	151	ALA	0	0.003	0.007	27.181	0.000	0.000	0.000	0.000	0.000
148	A	152	ILE	0	-0.058	-0.022	28.730	0.003	0.003	0.000	0.000	0.000
149	A	153	ASN	0	-0.048	-0.003	32.128	0.001	0.001	0.000	0.000	0.000
150	A	154	LEU	0	0.009	0.008	27.539	0.004	0.004	0.000	0.000	0.000
151	A	155	GLY	0	0.044	0.036	29.095	0.000	0.000	0.000	0.000	0.000
152	A	156	ALA	0	-0.016	0.003	24.389	-0.002	-0.002	0.000	0.000	0.000
153	A	157	LYS	1	0.873	0.912	24.587	0.099	0.099	0.000	0.000	0.000
154	A	158	GLY	0	0.070	0.054	20.803	-0.001	-0.001	0.000	0.000	0.000
155	A	159	PRO	0	-0.020	-0.021	17.514	0.017	0.017	0.000	0.000	0.000
156	A	160	ASN	0	-0.003	-0.003	20.814	0.003	0.003	0.000	0.000	0.000
157	A	161	ASN	0	0.030	0.025	20.918	0.025	0.025	0.000	0.000	0.000
158	A	162	CYS	0	-0.062	-0.025	23.941	0.008	0.008	0.000	0.000	0.000
159	A	163	THR	0	0.000	0.017	22.381	0.006	0.006	0.000	0.000	0.000
160	A	164	VAL	0	0.009	-0.002	25.650	0.006	0.006	0.000	0.000	0.000
161	A	165	THR	0	-0.011	-0.021	25.790	0.005	0.005	0.000	0.000	0.000
162	A	166	ALA	0	0.041	0.019	28.856	0.002	0.002	0.000	0.000	0.000
163	A	167	CYS	0	-0.071	-0.010	30.752	-0.003	-0.003	0.000	0.000	0.000
164	A	168	ALA	0	0.038	0.040	25.875	-0.001	-0.001	0.000	0.000	0.000
165	A	169	ALA	0	-0.033	0.011	25.734	-0.014	-0.014	0.000	0.000	0.000
166	A	170	GLY	0	0.059	0.022	25.484	-0.013	-0.013	0.000	0.000	0.000
167	A	171	SER	0	0.008	-0.026	23.169	-0.014	-0.014	0.000	0.000	0.000
168	A	172	ASN	0	0.021	0.005	21.198	-0.001	-0.001	0.000	0.000	0.000
169	A	173	ALA	0	-0.030	0.013	20.550	-0.026	-0.026	0.000	0.000	0.000
170	A	174	ILE	0	0.048	0.012	19.141	-0.026	-0.026	0.000	0.000	0.000
171	A	175	GLY	0	0.040	0.009	17.190	-0.038	-0.038	0.000	0.000	0.000
172	A	176	ASP	-1	-0.777	-0.873	15.805	-0.357	-0.357	0.000	0.000	0.000
173	A	177	ALA	0	0.023	0.010	15.875	-0.052	-0.052	0.000	0.000	0.000
174	A	178	PHE	0	0.027	-0.003	11.449	-0.067	-0.067	0.000	0.000	0.000
175	A	179	ARG	1	0.788	0.887	11.172	0.480	0.480	0.000	0.000	0.000
176	A	180	LEU	0	-0.018	-0.005	11.030	-0.153	-0.153	0.000	0.000	0.000
177	A	181	VAL	0	0.006	0.024	11.618	-0.059	-0.059	0.000	0.000	0.000
178	A	182	GLN	0	-0.016	-0.001	7.716	-0.086	-0.086	0.000	0.000	0.000
179	A	183	ASN	0	-0.035	-0.012	6.896	-1.035	-1.035	0.000	0.000	0.000
180	A	184	GLY	0	0.016	0.013	8.421	0.135	0.135	0.000	0.000	0.000
181	A	185	TYR	0	-0.031	0.009	10.272	0.087	0.087	0.000	0.000	0.000
182	A	186	ALA	0	0.044	0.022	13.383	0.082	0.082	0.000	0.000	0.000
183	A	187	LYS	1	0.866	0.937	11.783	0.220	0.220	0.000	0.000	0.000
184	A	188	ALA	0	0.023	0.011	15.274	-0.004	-0.004	0.000	0.000	0.000
185	A	189	MET	0	-0.078	-0.007	17.024	0.002	0.002	0.000	0.000	0.000
186	A	190	ILE	0	0.037	0.041	19.492	0.006	0.006	0.000	0.000	0.000
187	A	191	CYS	0	-0.047	-0.026	20.612	-0.009	-0.009	0.000	0.000	0.000
188	A	192	GLY	0	0.070	0.032	23.007	0.008	0.008	0.000	0.000	0.000
189	A	193	GLY	0	0.048	0.021	25.221	-0.005	-0.005	0.000	0.000	0.000
190	A	194	THR	0	-0.111	-0.054	28.382	0.007	0.007	0.000	0.000	0.000
191	A	195	GLU	-1	-0.670	-0.814	32.056	-0.092	-0.092	0.000	0.000	0.000
192	A	196	ALA	0	-0.007	-0.007	35.281	0.003	0.003	0.000	0.000	0.000
193	A	197	ALA	0	0.013	0.008	38.818	0.002	0.002	0.000	0.000	0.000
194	A	198	ILE	0	0.043	0.025	40.576	0.002	0.002	0.000	0.000	0.000
195	A	199	THR	0	-0.094	-0.088	43.464	0.001	0.001	0.000	0.000	0.000
196	A	200	PRO	0	0.052	0.021	46.029	0.000	0.000	0.000	0.000	0.000
197	A	201	LEU	0	0.021	0.016	45.428	0.001	0.001	0.000	0.000	0.000
198	A	202	SER	0	-0.016	-0.005	41.898	0.000	0.000	0.000	0.000	0.000
199	A	203	TYR	0	-0.032	-0.047	44.006	-0.002	-0.002	0.000	0.000	0.000
200	A	204	ALA	0	0.030	0.029	46.367	0.001	0.001	0.000	0.000	0.000
201	A	205	GLY	0	-0.004	-0.004	45.062	0.001	0.001	0.000	0.000	0.000
202	A	206	PHE	0	-0.006	-0.012	38.437	0.000	0.000	0.000	0.000	0.000
203	A	207	ALA	0	0.022	0.022	44.191	0.001	0.001	0.000	0.000	0.000
204	A	208	SER	0	-0.012	0.003	47.628	0.002	0.002	0.000	0.000	0.000
205	A	209	ALA	0	-0.032	-0.009	43.851	0.001	0.001	0.000	0.000	0.000
206	A	210	ARG	1	0.870	0.936	45.433	0.036	0.036	0.000	0.000	0.000
207	A	211	ALA	0	0.009	0.013	41.490	0.000	0.000	0.000	0.000	0.000
208	A	212	LEU	0	-0.036	-0.016	42.644	-0.001	-0.001	0.000	0.000	0.000
209	A	213	SER	0	-0.047	-0.002	44.765	0.002	0.002	0.000	0.000	0.000
210	A	214	PHE	0	-0.004	-0.031	46.606	0.000	0.000	0.000	0.000	0.000
211	A	215	ARG	1	0.879	0.958	48.833	0.036	0.036	0.000	0.000	0.000
212	A	216	ASN	0	-0.031	-0.056	51.289	-0.002	-0.002	0.000	0.000	0.000
213	A	217	ASP	-1	-0.888	-0.935	53.137	-0.030	-0.030	0.000	0.000	0.000
214	A	218	ASP	-1	-0.807	-0.883	52.196	-0.031	-0.031	0.000	0.000	0.000
215	A	219	PRO	0	0.012	0.018	49.466	-0.001	-0.001	0.000	0.000	0.000
216	A	220	LEU	0	-0.015	-0.010	47.743	-0.002	-0.002	0.000	0.000	0.000
217	A	221	HIS	1	0.849	0.929	47.023	0.032	0.032	0.000	0.000	0.000
218	A	222	ALA	0	0.020	0.029	46.525	0.000	0.000	0.000	0.000	0.000
219	A	223	SER	0	-0.005	-0.012	40.336	-0.001	-0.001	0.000	0.000	0.000
220	A	224	ARG	1	0.873	0.944	42.555	0.036	0.036	0.000	0.000	0.000
221	A	225	PRO	0	0.032	0.003	37.406	0.001	0.001	0.000	0.000	0.000
222	A	226	PHE	0	-0.027	-0.046	34.018	0.001	0.001	0.000	0.000	0.000
223	A	227	ASP	-1	-0.710	-0.831	40.067	-0.032	-0.032	0.000	0.000	0.000
224	A	228	LYS	1	0.921	0.975	43.804	0.026	0.026	0.000	0.000	0.000
225	A	229	ASP	-1	-0.895	-0.929	46.220	-0.030	-0.030	0.000	0.000	0.000
226	A	230	ARG	1	0.723	0.863	40.704	0.043	0.043	0.000	0.000	0.000
227	A	231	ASP	-1	-0.756	-0.867	45.254	-0.038	-0.038	0.000	0.000	0.000
228	A	232	GLY	0	0.046	0.029	42.903	0.000	0.000	0.000	0.000	0.000
229	A	233	PHE	0	-0.046	-0.003	39.176	0.000	0.000	0.000	0.000	0.000
230	A	234	VAL	0	0.049	0.026	40.863	0.002	0.002	0.000	0.000	0.000
231	A	235	MET	0	-0.053	0.008	39.630	-0.004	-0.004	0.000	0.000	0.000
232	A	236	GLY	0	0.062	0.044	39.030	0.004	0.004	0.000	0.000	0.000
233	A	237	GLU	-1	-0.784	-0.854	37.755	-0.062	-0.062	0.000	0.000	0.000
234	A	238	GLY	0	0.045	-0.001	36.031	0.002	0.002	0.000	0.000	0.000
235	A	239	SER	0	-0.071	-0.052	30.721	-0.005	-0.005	0.000	0.000	0.000
236	A	240	GLY	0	0.032	0.018	29.337	0.006	0.006	0.000	0.000	0.000
237	A	241	ILE	0	-0.068	-0.031	25.613	-0.010	-0.010	0.000	0.000	0.000
238	A	242	LEU	0	0.044	0.000	20.976	0.007	0.007	0.000	0.000	0.000
239	A	243	ILE	0	-0.031	0.006	20.662	-0.007	-0.007	0.000	0.000	0.000
240	A	244	LEU	0	-0.040	-0.014	16.254	-0.001	-0.001	0.000	0.000	0.000
241	A	245	GLU	-1	-0.724	-0.833	16.309	-0.177	-0.177	0.000	0.000	0.000
242	A	246	GLU	-1	-0.717	-0.858	10.512	-0.352	-0.352	0.000	0.000	0.000
243	A	247	LEU	0	-0.042	-0.020	11.551	0.055	0.055	0.000	0.000	0.000
244	A	248	GLU	-1	-0.873	-0.942	10.948	-0.020	-0.020	0.000	0.000	0.000
245	A	249	SER	0	-0.054	-0.046	13.721	0.046	0.046	0.000	0.000	0.000
246	A	250	ALA	0	0.030	0.023	15.959	0.027	0.027	0.000	0.000	0.000
247	A	251	LEU	0	0.018	0.010	15.233	0.024	0.024	0.000	0.000	0.000
248	A	252	ALA	0	-0.011	0.009	17.854	0.021	0.021	0.000	0.000	0.000
249	A	253	ARG	1	0.726	0.845	19.633	0.143	0.143	0.000	0.000	0.000
250	A	254	GLY	0	-0.020	-0.010	21.671	0.005	0.005	0.000	0.000	0.000
251	A	255	ALA	0	-0.090	-0.034	20.554	0.003	0.003	0.000	0.000	0.000
252	A	256	LYS	1	0.841	0.923	22.497	0.089	0.089	0.000	0.000	0.000
253	A	257	ILE	0	-0.027	-0.028	18.021	-0.015	-0.015	0.000	0.000	0.000
254	A	258	TYR	0	-0.034	-0.043	21.704	0.014	0.014	0.000	0.000	0.000
255	A	259	GLY	0	0.054	0.030	20.127	0.016	0.016	0.000	0.000	0.000
256	A	260	GLU	-1	-0.773	-0.843	11.938	-0.297	-0.297	0.000	0.000	0.000
257	A	261	MET	0	-0.021	0.011	15.026	0.024	0.024	0.000	0.000	0.000
258	A	262	VAL	0	-0.038	-0.027	12.363	-0.065	-0.065	0.000	0.000	0.000
259	A	263	GLY	0	0.029	0.025	12.203	-0.050	-0.050	0.000	0.000	0.000
260	A	264	TYR	0	-0.070	-0.033	14.377	0.051	0.051	0.000	0.000	0.000
261	A	265	ALA	0	-0.011	0.002	15.402	-0.027	-0.027	0.000	0.000	0.000
262	A	266	MET	0	0.000	0.016	18.003	0.028	0.028	0.000	0.000	0.000
263	A	267	THR	0	-0.069	-0.032	20.720	0.002	0.002	0.000	0.000	0.000
264	A	268	CYS	0	0.002	0.009	23.391	0.002	0.002	0.000	0.000	0.000
265	A	269	ASP	-1	-0.754	-0.842	26.934	-0.077	-0.077	0.000	0.000	0.000
266	A	270	ALA	0	0.003	0.010	30.043	0.005	0.005	0.000	0.000	0.000
267	A	271	TYR	0	-0.039	0.001	31.687	0.006	0.006	0.000	0.000	0.000
268	A	272	HIS	0	0.089	0.068	34.807	0.001	0.001	0.000	0.000	0.000
269	A	273	ILE	0	0.050	0.028	34.461	-0.005	-0.005	0.000	0.000	0.000
270	A	274	THR	0	-0.029	-0.026	35.597	-0.003	-0.003	0.000	0.000	0.000
271	A	275	ALA	0	0.024	0.016	37.047	-0.001	-0.001	0.000	0.000	0.000
272	A	276	PRO	0	0.042	0.030	34.218	-0.002	-0.002	0.000	0.000	0.000
273	A	277	VAL	0	-0.045	-0.015	31.966	0.004	0.004	0.000	0.000	0.000
274	A	278	PRO	0	0.060	0.021	34.739	-0.001	-0.001	0.000	0.000	0.000
275	A	279	ASP	-1	-0.819	-0.902	33.140	-0.051	-0.051	0.000	0.000	0.000
276	A	280	GLY	0	0.074	0.038	31.970	0.000	0.000	0.000	0.000	0.000
277	A	281	ARG	1	0.913	0.958	26.742	0.057	0.057	0.000	0.000	0.000
278	A	282	GLY	0	0.012	-0.006	26.655	-0.004	-0.004	0.000	0.000	0.000
279	A	283	ALA	0	0.054	0.031	25.491	-0.011	-0.011	0.000	0.000	0.000
280	A	284	THR	0	0.001	0.003	25.553	-0.004	-0.004	0.000	0.000	0.000
281	A	285	ARG	1	0.885	0.941	22.159	0.081	0.081	0.000	0.000	0.000
282	A	286	ALA	0	0.029	0.031	21.304	-0.011	-0.011	0.000	0.000	0.000
283	A	287	ILE	0	0.078	0.041	20.548	-0.017	-0.017	0.000	0.000	0.000
284	A	288	ALA	0	-0.012	-0.006	20.492	-0.007	-0.007	0.000	0.000	0.000
285	A	289	TRP	0	-0.036	-0.039	14.967	0.006	0.006	0.000	0.000	0.000
286	A	290	ALA	0	0.061	0.045	15.935	-0.033	-0.033	0.000	0.000	0.000
287	A	291	LEU	0	0.029	0.023	15.732	-0.028	-0.028	0.000	0.000	0.000
288	A	292	LYS	1	0.937	0.970	14.775	0.066	0.066	0.000	0.000	0.000
289	A	293	ASP	-1	-0.802	-0.878	11.214	-0.543	-0.543	0.000	0.000	0.000
290	A	294	SER	0	0.024	0.015	10.816	-0.093	-0.093	0.000	0.000	0.000
291	A	295	GLY	0	-0.040	-0.001	11.971	0.027	0.027	0.000	0.000	0.000
292	A	296	LEU	0	-0.018	-0.005	12.800	0.040	0.040	0.000	0.000	0.000
293	A	297	LYS	1	0.864	0.927	16.418	0.009	0.009	0.000	0.000	0.000
294	A	298	PRO	0	0.058	0.016	19.701	-0.007	-0.007	0.000	0.000	0.000
295	A	299	GLU	-1	-0.864	-0.938	22.620	-0.030	-0.030	0.000	0.000	0.000
296	A	300	MET	0	-0.042	-0.011	19.051	0.009	0.009	0.000	0.000	0.000
297	A	301	VAL	0	0.002	0.022	22.134	-0.006	-0.006	0.000	0.000	0.000
298	A	302	SER	0	0.001	-0.005	23.714	0.007	0.007	0.000	0.000	0.000
299	A	303	TYR	0	0.018	-0.029	25.651	0.003	0.003	0.000	0.000	0.000
300	A	304	ILE	0	-0.007	0.006	25.550	-0.010	-0.010	0.000	0.000	0.000
301	A	305	ASN	0	0.049	0.038	26.827	0.004	0.004	0.000	0.000	0.000
302	A	306	ALA	0	0.021	-0.009	28.016	-0.007	-0.007	0.000	0.000	0.000
303	A	307	HIS	0	-0.058	-0.024	29.797	-0.003	-0.003	0.000	0.000	0.000
304	A	308	GLY	0	0.029	-0.005	31.083	0.002	0.002	0.000	0.000	0.000
305	A	309	THR	0	-0.018	-0.014	34.339	0.003	0.003	0.000	0.000	0.000
306	A	310	SER	0	0.053	0.024	36.676	0.002	0.002	0.000	0.000	0.000
307	A	311	THR	0	-0.016	0.010	38.093	0.003	0.003	0.000	0.000	0.000
308	A	312	PRO	0	0.079	0.029	39.978	-0.001	-0.001	0.000	0.000	0.000
309	A	313	ALA	0	0.037	0.016	38.921	0.000	0.000	0.000	0.000	0.000
310	A	314	ASN	0	-0.038	-0.006	33.585	-0.004	-0.004	0.000	0.000	0.000
311	A	315	ASP	-1	-0.685	-0.832	35.160	-0.059	-0.059	0.000	0.000	0.000
312	A	316	VAL	0	0.060	0.033	36.110	0.000	0.000	0.000	0.000	0.000
313	A	317	THR	0	-0.023	-0.025	32.991	0.001	0.001	0.000	0.000	0.000
314	A	318	GLU	-1	-0.733	-0.857	30.081	-0.084	-0.084	0.000	0.000	0.000
315	A	319	THR	0	0.022	0.017	31.375	-0.002	-0.002	0.000	0.000	0.000
316	A	320	ARG	1	0.921	0.963	32.861	0.043	0.043	0.000	0.000	0.000
317	A	321	ALA	0	-0.023	-0.019	28.528	0.001	0.001	0.000	0.000	0.000
318	A	322	ILE	0	0.027	0.010	28.073	-0.002	-0.002	0.000	0.000	0.000
319	A	323	LYS	1	0.904	0.942	28.725	0.038	0.038	0.000	0.000	0.000
320	A	324	GLN	0	-0.052	-0.007	29.662	0.008	0.008	0.000	0.000	0.000
321	A	325	ALA	0	-0.045	-0.017	24.476	0.002	0.002	0.000	0.000	0.000
322	A	326	LEU	0	-0.016	-0.005	24.308	0.000	0.000	0.000	0.000	0.000
323	A	327	GLY	0	0.013	0.026	26.886	0.006	0.006	0.000	0.000	0.000
324	A	328	ASN	0	0.010	-0.028	29.884	-0.002	-0.002	0.000	0.000	0.000
325	A	329	HIS	0	0.027	0.033	26.349	0.006	0.006	0.000	0.000	0.000
326	A	330	ALA	0	-0.005	0.009	29.890	-0.003	-0.003	0.000	0.000	0.000
327	A	331	TYR	0	-0.079	-0.059	30.829	-0.002	-0.002	0.000	0.000	0.000
328	A	332	ASN	0	-0.084	-0.043	31.235	0.002	0.002	0.000	0.000	0.000
329	A	333	ILE	0	-0.013	0.014	27.589	-0.001	-0.001	0.000	0.000	0.000
330	A	334	ALA	0	0.027	0.026	30.362	0.003	0.003	0.000	0.000	0.000
331	A	335	VAL	0	-0.021	-0.021	30.271	-0.007	-0.007	0.000	0.000	0.000
332	A	336	SER	0	-0.016	0.009	31.672	0.002	0.002	0.000	0.000	0.000
333	A	337	SER	0	-0.004	-0.012	32.196	-0.007	-0.007	0.000	0.000	0.000
334	A	338	THR	0	0.075	0.005	32.794	0.003	0.003	0.000	0.000	0.000
335	A	339	LYS	1	0.760	0.893	31.470	0.090	0.090	0.000	0.000	0.000
336	A	340	SER	0	-0.035	0.004	36.507	0.004	0.004	0.000	0.000	0.000
337	A	341	MET	0	-0.039	0.022	36.787	0.003	0.003	0.000	0.000	0.000
338	A	342	THR	0	-0.004	-0.014	35.754	0.001	0.001	0.000	0.000	0.000
339	A	343	GLY	0	0.060	0.040	38.567	0.000	0.000	0.000	0.000	0.000
340	A	344	HIS	0	-0.008	-0.037	32.968	-0.005	-0.005	0.000	0.000	0.000
341	A	345	LEU	0	-0.001	0.007	33.928	0.002	0.002	0.000	0.000	0.000
342	A	346	LEU	0	-0.021	-0.010	34.051	-0.004	-0.004	0.000	0.000	0.000
343	A	347	GLY	0	0.037	0.021	30.676	-0.006	-0.006	0.000	0.000	0.000
344	A	348	GLY	0	-0.007	-0.015	29.651	-0.010	-0.010	0.000	0.000	0.000
345	A	349	SER	0	-0.080	-0.040	30.635	-0.004	-0.004	0.000	0.000	0.000
346	A	350	GLY	0	0.047	0.020	26.804	0.000	0.000	0.000	0.000	0.000
347	A	351	GLY	0	0.004	0.005	26.204	-0.010	-0.010	0.000	0.000	0.000
348	A	352	ILE	0	0.034	0.004	27.398	-0.003	-0.003	0.000	0.000	0.000
349	A	353	GLU	-1	-0.730	-0.815	28.397	-0.093	-0.093	0.000	0.000	0.000
350	A	354	ALA	0	0.006	0.030	23.441	0.000	0.000	0.000	0.000	0.000
351	A	355	VAL	0	-0.025	-0.012	25.090	-0.001	-0.001	0.000	0.000	0.000
352	A	356	ALA	0	-0.003	-0.003	27.177	0.004	0.004	0.000	0.000	0.000
353	A	357	THR	0	-0.001	-0.023	23.552	0.007	0.007	0.000	0.000	0.000
354	A	358	VAL	0	-0.017	-0.007	21.863	0.002	0.002	0.000	0.000	0.000
355	A	359	MET	0	-0.003	0.021	24.386	0.004	0.004	0.000	0.000	0.000
356	A	360	ALA	0	0.012	0.015	27.324	0.007	0.007	0.000	0.000	0.000
357	A	361	ILE	0	-0.068	-0.016	21.210	0.006	0.006	0.000	0.000	0.000
358	A	362	ALA	0	0.006	0.011	25.226	0.007	0.007	0.000	0.000	0.000
359	A	363	GLU	-1	-0.769	-0.833	26.498	-0.053	-0.053	0.000	0.000	0.000
360	A	364	ASP	-1	-0.734	-0.812	28.205	-0.045	-0.045	0.000	0.000	0.000
361	A	365	LYS	1	0.935	0.970	30.167	0.051	0.051	0.000	0.000	0.000
362	A	366	VAL	0	-0.001	0.013	30.120	-0.006	-0.006	0.000	0.000	0.000
363	A	367	PRO	0	0.006	-0.003	31.634	0.005	0.005	0.000	0.000	0.000
364	A	368	PRO	0	0.050	0.022	34.812	-0.001	-0.001	0.000	0.000	0.000
365	A	369	THR	0	-0.068	-0.018	36.739	-0.005	-0.005	0.000	0.000	0.000
366	A	370	ILE	0	-0.039	-0.032	38.434	0.003	0.003	0.000	0.000	0.000
367	A	371	ASN	0	-0.035	-0.051	41.912	0.001	0.001	0.000	0.000	0.000
368	A	372	LEU	0	-0.046	0.012	40.078	0.001	0.001	0.000	0.000	0.000
369	A	373	GLU	-1	-0.924	-0.955	43.767	-0.029	-0.029	0.000	0.000	0.000
370	A	374	ASN	0	-0.019	0.014	46.889	0.002	0.002	0.000	0.000	0.000
371	A	375	PRO	0	0.063	0.048	42.046	-0.001	-0.001	0.000	0.000	0.000
372	A	376	ASP	-1	-0.747	-0.863	42.647	-0.034	-0.034	0.000	0.000	0.000
373	A	377	PRO	0	-0.029	-0.019	42.944	-0.001	-0.001	0.000	0.000	0.000
374	A	378	GLU	-1	-0.964	-0.977	39.919	-0.031	-0.031	0.000	0.000	0.000
375	A	379	CYS	0	-0.117	-0.035	38.163	-0.003	-0.003	0.000	0.000	0.000
376	A	380	ASP	-1	-0.714	-0.829	38.276	-0.033	-0.033	0.000	0.000	0.000
377	A	381	LEU	0	0.011	0.020	32.605	0.002	0.002	0.000	0.000	0.000
378	A	382	ASP	-1	-0.723	-0.823	35.392	-0.037	-0.037	0.000	0.000	0.000
379	A	383	TYR	0	-0.044	-0.053	34.892	-0.002	-0.002	0.000	0.000	0.000
380	A	384	VAL	0	0.002	0.013	34.339	-0.002	-0.002	0.000	0.000	0.000
381	A	385	PRO	0	0.023	0.027	37.546	-0.002	-0.002	0.000	0.000	0.000
382	A	386	GLY	0	0.044	0.027	40.911	0.001	0.001	0.000	0.000	0.000
383	A	387	GLN	0	-0.002	-0.007	41.457	-0.001	-0.001	0.000	0.000	0.000
384	A	388	SER	0	-0.019	0.001	36.800	0.000	0.000	0.000	0.000	0.000
385	A	389	ARG	1	0.747	0.838	36.035	0.040	0.040	0.000	0.000	0.000
386	A	390	ALA	0	-0.011	0.002	34.833	-0.004	-0.004	0.000	0.000	0.000
387	A	391	LEU	0	-0.027	-0.030	30.422	0.003	0.003	0.000	0.000	0.000
388	A	392	ILE	0	0.008	0.030	27.134	-0.004	-0.004	0.000	0.000	0.000
389	A	393	VAL	0	0.003	0.005	25.006	-0.001	-0.001	0.000	0.000	0.000
390	A	394	ASP	-1	-0.797	-0.889	22.389	-0.049	-0.049	0.000	0.000	0.000
391	A	395	VAL	0	0.005	-0.002	19.309	-0.015	-0.015	0.000	0.000	0.000
392	A	396	ALA	0	-0.002	0.000	21.339	0.012	0.012	0.000	0.000	0.000
393	A	397	LEU	0	-0.033	-0.023	20.359	-0.020	-0.020	0.000	0.000	0.000
394	A	398	SER	0	-0.006	-0.004	22.687	0.017	0.017	0.000	0.000	0.000
395	A	399	ASN	0	0.004	-0.004	23.660	-0.023	-0.023	0.000	0.000	0.000
396	A	400	SER	0	0.034	0.018	25.852	0.001	0.001	0.000	0.000	0.000
397	A	401	PHE	0	-0.013	0.004	25.815	-0.007	-0.007	0.000	0.000	0.000
398	A	402	GLY	0	0.011	-0.008	29.082	0.008	0.008	0.000	0.000	0.000
399	A	403	PHE	0	0.004	-0.025	31.043	0.000	0.000	0.000	0.000	0.000
400	A	404	GLY	0	0.050	0.019	32.154	-0.005	-0.005	0.000	0.000	0.000
401	A	405	GLY	0	-0.015	0.008	30.839	-0.001	-0.001	0.000	0.000	0.000
402	A	406	HIS	0	0.014	0.031	26.327	0.002	0.002	0.000	0.000	0.000
403	A	407	ASN	0	0.015	0.013	25.340	0.009	0.009	0.000	0.000	0.000
404	A	408	VAL	0	0.017	-0.011	21.153	-0.013	-0.013	0.000	0.000	0.000
405	A	409	THR	0	-0.004	0.009	20.733	0.016	0.016	0.000	0.000	0.000
406	A	410	LEU	0	-0.067	-0.027	18.748	-0.031	-0.031	0.000	0.000	0.000
407	A	411	ALA	0	0.013	0.005	16.614	0.031	0.031	0.000	0.000	0.000
408	A	412	PHE	0	0.011	-0.003	16.955	-0.044	-0.044	0.000	0.000	0.000
409	A	413	LYS	1	0.874	0.906	13.768	0.140	0.140	0.000	0.000	0.000
410	A	414	LYS	1	0.880	0.949	18.850	0.048	0.048	0.000	0.000	0.000
411	A	415	TYR	0	-0.022	0.013	15.156	-0.009	-0.009	0.000	0.000	0.000
412	A	416	GLN	-1	-1.129	-1.192	16.073	-0.030	-0.030	0.000	0.000	0.000
413	A	2001	HOH	0	-0.022	-0.025	8.377	-0.024	-0.024	0.000	0.000	0.000
414	A	2002	HOH	0	0.002	0.011	9.891	-0.015	-0.015	0.000	0.000	0.000
415	A	2003	HOH	0	0.053	0.034	9.939	-0.036	-0.036	0.000	0.000	0.000
416	A	2005	HOH	0	0.027	0.026	30.692	0.003	0.003	0.000	0.000	0.000
417	A	2009	HOH	0	-0.008	-0.015	41.114	0.001	0.001	0.000	0.000	0.000
418	A	2015	HOH	0	-0.012	-0.012	38.144	0.000	0.000	0.000	0.000	0.000
419	A	2017	HOH	0	0.020	0.023	39.316	-0.001	-0.001	0.000	0.000	0.000
420	A	2019	HOH	0	0.022	0.014	34.689	0.001	0.001	0.000	0.000	0.000
421	A	2020	HOH	0	-0.051	-0.045	36.363	-0.001	-0.001	0.000	0.000	0.000
422	A	2022	HOH	0	-0.015	-0.018	41.331	-0.001	-0.001	0.000	0.000	0.000
423	A	2023	HOH	0	0.008	0.007	34.603	0.000	0.000	0.000	0.000	0.000
424	A	2024	HOH	0	0.048	0.027	36.934	0.000	0.000	0.000	0.000	0.000
425	A	2025	HOH	0	-0.020	-0.028	38.653	-0.001	-0.001	0.000	0.000	0.000
426	A	2026	HOH	0	-0.022	-0.029	40.292	0.000	0.000	0.000	0.000	0.000
427	A	2030	HOH	0	-0.027	-0.029	41.305	0.000	0.000	0.000	0.000	0.000
428	A	2031	HOH	0	-0.055	-0.037	44.750	0.001	0.001	0.000	0.000	0.000
429	A	2032	HOH	0	0.000	-0.005	44.459	-0.001	-0.001	0.000	0.000	0.000
430	A	2035	HOH	0	0.002	-0.004	44.417	0.000	0.000	0.000	0.000	0.000
431	A	2042	HOH	0	-0.038	-0.019	46.656	0.000	0.000	0.000	0.000	0.000
432	A	2043	HOH	0	0.026	0.019	46.452	-0.001	-0.001	0.000	0.000	0.000
433	A	2045	HOH	0	-0.006	-0.014	45.644	-0.001	-0.001	0.000	0.000	0.000
434	A	2047	HOH	0	-0.028	-0.011	47.844	0.000	0.000	0.000	0.000	0.000
435	A	2048	HOH	0	-0.004	-0.005	53.136	0.000	0.000	0.000	0.000	0.000
436	A	2049	HOH	0	-0.023	-0.024	53.479	0.000	0.000	0.000	0.000	0.000
437	A	2052	HOH	0	-0.049	-0.030	58.275	0.000	0.000	0.000	0.000	0.000
438	A	2056	HOH	0	-0.020	-0.020	53.012	-0.001	-0.001	0.000	0.000	0.000
439	A	2057	HOH	0	-0.022	-0.017	54.401	-0.001	-0.001	0.000	0.000	0.000
440	A	2058	HOH	0	0.003	-0.006	51.360	0.000	0.000	0.000	0.000	0.000
441	A	2059	HOH	0	0.006	-0.007	48.646	0.000	0.000	0.000	0.000	0.000
442	A	2060	HOH	0	-0.039	-0.025	53.371	0.000	0.000	0.000	0.000	0.000
443	A	2062	HOH	0	-0.004	-0.007	56.774	0.000	0.000	0.000	0.000	0.000
444	A	2063	HOH	0	0.056	0.049	54.922	0.000	0.000	0.000	0.000	0.000
445	A	2065	HOH	0	0.002	-0.004	44.751	-0.001	-0.001	0.000	0.000	0.000
446	A	2066	HOH	0	-0.015	-0.020	46.985	-0.001	-0.001	0.000	0.000	0.000
447	A	2067	HOH	0	0.030	0.017	48.287	-0.001	-0.001	0.000	0.000	0.000
448	A	2069	HOH	0	0.017	0.001	43.415	-0.001	-0.001	0.000	0.000	0.000
449	A	2070	HOH	0	-0.048	-0.042	44.230	0.001	0.001	0.000	0.000	0.000
450	A	2071	HOH	0	-0.032	-0.031	42.644	0.001	0.001	0.000	0.000	0.000
451	A	2074	HOH	0	-0.026	-0.027	46.087	0.001	0.001	0.000	0.000	0.000
452	A	2076	HOH	0	-0.017	-0.019	45.551	0.001	0.001	0.000	0.000	0.000
453	A	2077	HOH	0	-0.008	-0.028	36.245	-0.002	-0.002	0.000	0.000	0.000
454	A	2078	HOH	0	-0.024	-0.020	39.688	0.000	0.000	0.000	0.000	0.000
455	A	2079	HOH	0	0.054	0.030	38.507	0.000	0.000	0.000	0.000	0.000
456	A	2081	HOH	0	-0.038	-0.039	36.423	0.000	0.000	0.000	0.000	0.000
457	A	2083	HOH	0	0.030	0.018	51.977	0.000	0.000	0.000	0.000	0.000
458	A	2084	HOH	0	-0.062	-0.043	39.077	0.000	0.000	0.000	0.000	0.000
459	A	2086	HOH	0	0.024	0.012	41.067	0.001	0.001	0.000	0.000	0.000
460	A	2088	HOH	0	-0.014	-0.012	43.545	0.000	0.000	0.000	0.000	0.000
461	A	2090	HOH	0	-0.034	-0.025	43.644	0.001	0.001	0.000	0.000	0.000
462	A	2091	HOH	0	-0.003	-0.016	37.399	0.002	0.002	0.000	0.000	0.000
463	A	2092	HOH	0	-0.020	-0.013	42.920	0.001	0.001	0.000	0.000	0.000
464	A	2093	HOH	0	-0.027	-0.020	42.206	0.000	0.000	0.000	0.000	0.000
465	A	2094	HOH	0	-0.034	-0.031	34.986	0.002	0.002	0.000	0.000	0.000
466	A	2095	HOH	0	-0.003	-0.007	37.530	-0.001	-0.001	0.000	0.000	0.000
467	A	2096	HOH	0	-0.024	-0.018	36.694	0.001	0.001	0.000	0.000	0.000
468	A	2098	HOH	0	0.006	0.006	36.948	-0.002	-0.002	0.000	0.000	0.000
469	A	2099	HOH	0	-0.007	-0.022	33.054	0.003	0.003	0.000	0.000	0.000
470	A	2103	HOH	0	-0.037	-0.026	31.232	0.002	0.002	0.000	0.000	0.000
471	A	2105	HOH	0	0.033	0.023	34.590	-0.002	-0.002	0.000	0.000	0.000
472	A	2106	HOH	0	-0.008	-0.012	31.537	-0.002	-0.002	0.000	0.000	0.000
473	A	2108	HOH	0	-0.018	-0.016	26.509	0.004	0.004	0.000	0.000	0.000
474	A	2109	HOH	0	-0.052	-0.041	31.173	0.003	0.003	0.000	0.000	0.000
475	A	2111	HOH	0	-0.013	-0.012	23.779	0.001	0.001	0.000	0.000	0.000
476	A	2114	HOH	0	0.005	0.018	29.764	0.003	0.003	0.000	0.000	0.000
477	A	2115	HOH	0	0.029	0.018	24.967	-0.003	-0.003	0.000	0.000	0.000
478	A	2116	HOH	0	-0.051	-0.039	25.175	0.003	0.003	0.000	0.000	0.000
479	A	2118	HOH	0	0.028	0.025	28.313	-0.001	-0.001	0.000	0.000	0.000
480	A	2119	HOH	0	-0.051	-0.031	29.909	0.002	0.002	0.000	0.000	0.000
481	A	2120	HOH	0	0.002	-0.010	24.253	0.001	0.001	0.000	0.000	0.000
482	A	2121	HOH	0	-0.007	0.010	25.919	0.002	0.002	0.000	0.000	0.000
483	A	2122	HOH	0	0.046	0.022	31.447	-0.002	-0.002	0.000	0.000	0.000
484	A	2123	HOH	0	-0.021	-0.010	23.201	-0.004	-0.004	0.000	0.000	0.000
485	A	2124	HOH	0	-0.064	-0.037	21.100	-0.005	-0.005	0.000	0.000	0.000
486	A	2125	HOH	0	-0.039	-0.026	24.312	0.000	0.000	0.000	0.000	0.000
487	A	2129	HOH	0	0.004	-0.004	28.785	0.001	0.001	0.000	0.000	0.000
488	A	2130	HOH	0	-0.016	-0.013	34.871	0.001	0.001	0.000	0.000	0.000
489	A	2131	HOH	0	-0.060	-0.042	36.282	0.000	0.000	0.000	0.000	0.000
490	A	2139	HOH	0	-0.022	-0.029	48.944	0.000	0.000	0.000	0.000	0.000
491	A	2140	HOH	0	-0.044	-0.033	48.415	0.000	0.000	0.000	0.000	0.000
492	A	2141	HOH	0	-0.033	-0.023	52.337	0.001	0.001	0.000	0.000	0.000
493	A	2142	HOH	0	-0.045	-0.036	46.007	0.000	0.000	0.000	0.000	0.000
494	A	2147	HOH	0	-0.014	-0.021	56.555	0.000	0.000	0.000	0.000	0.000
495	A	2148	HOH	0	-0.025	-0.018	52.789	0.000	0.000	0.000	0.000	0.000
496	A	2149	HOH	0	-0.035	-0.028	57.095	0.000	0.000	0.000	0.000	0.000
497	A	2150	HOH	0	-0.012	-0.012	56.500	0.000	0.000	0.000	0.000	0.000
498	A	2151	HOH	0	-0.032	-0.025	51.215	0.000	0.000	0.000	0.000	0.000
499	A	2152	HOH	0	0.052	0.049	58.086	0.000	0.000	0.000	0.000	0.000
500	A	2154	HOH	0	-0.056	-0.037	52.358	0.000	0.000	0.000	0.000	0.000
501	A	2156	HOH	0	-0.026	-0.015	43.650	-0.001	-0.001	0.000	0.000	0.000
502	A	2158	HOH	0	-0.029	-0.026	32.464	0.003	0.003	0.000	0.000	0.000
503	A	2159	HOH	0	-0.012	-0.008	34.563	0.001	0.001	0.000	0.000	0.000
504	A	2160	HOH	0	-0.043	-0.027	34.590	0.002	0.002	0.000	0.000	0.000
505	A	2161	HOH	0	-0.022	-0.019	33.232	0.002	0.002	0.000	0.000	0.000
506	A	2163	HOH	0	-0.040	-0.035	29.184	0.001	0.001	0.000	0.000	0.000
507	A	2164	HOH	0	-0.038	-0.030	28.265	0.002	0.002	0.000	0.000	0.000
508	A	2165	HOH	0	0.001	-0.004	28.105	0.000	0.000	0.000	0.000	0.000
509	A	2168	HOH	0	-0.024	-0.022	24.031	-0.001	-0.001	0.000	0.000	0.000
510	A	2169	HOH	0	-0.044	-0.031	24.356	-0.004	-0.004	0.000	0.000	0.000
511	A	2171	HOH	0	0.001	-0.006	28.876	-0.004	-0.004	0.000	0.000	0.000
512	A	2172	HOH	0	-0.037	-0.033	20.373	-0.005	-0.005	0.000	0.000	0.000
513	A	2173	HOH	0	-0.004	-0.004	16.550	-0.016	-0.016	0.000	0.000	0.000
514	A	2174	HOH	0	-0.033	-0.024	15.779	-0.015	-0.015	0.000	0.000	0.000
515	A	2176	HOH	0	-0.003	-0.003	14.821	-0.025	-0.025	0.000	0.000	0.000
516	A	2177	HOH	0	-0.030	-0.024	5.718	0.036	0.036	0.000	0.000	0.000
517	A	2178	HOH	0	-0.011	0.008	9.215	-0.101	-0.101	0.000	0.000	0.000
518	A	2179	HOH	0	-0.046	-0.025	10.063	0.035	0.035	0.000	0.000	0.000
519	A	2181	HOH	0	-0.017	-0.012	7.828	-0.138	-0.138	0.000	0.000	0.000
520	A	2184	HOH	0	-0.021	-0.025	10.729	-0.041	-0.041	0.000	0.000	0.000
521	A	2185	HOH	0	-0.032	-0.027	16.711	-0.004	-0.004	0.000	0.000	0.000
522	A	2186	HOH	0	-0.006	-0.019	10.674	0.020	0.020	0.000	0.000	0.000
523	A	2187	HOH	0	0.025	0.013	10.415	0.038	0.038	0.000	0.000	0.000
524	A	2188	HOH	0	-0.026	-0.036	36.669	0.000	0.000	0.000	0.000	0.000
525	A	2190	HOH	0	-0.027	-0.027	40.914	0.001	0.001	0.000	0.000	0.000
526	A	2191	HOH	0	-0.034	-0.025	43.183	0.000	0.000	0.000	0.000	0.000
527	A	2193	HOH	0	-0.043	-0.030	50.429	0.001	0.001	0.000	0.000	0.000
528	A	2194	HOH	0	-0.023	-0.021	53.648	0.000	0.000	0.000	0.000	0.000
529	A	2196	HOH	0	-0.018	-0.012	52.972	-0.001	-0.001	0.000	0.000	0.000
530	A	2197	HOH	0	0.004	0.005	55.118	0.000	0.000	0.000	0.000	0.000
531	A	2198	HOH	0	-0.019	-0.009	54.072	0.000	0.000	0.000	0.000	0.000
532	A	2199	HOH	0	0.003	-0.011	52.263	-0.001	-0.001	0.000	0.000	0.000
533	A	2200	HOH	0	-0.008	-0.010	44.793	0.000	0.000	0.000	0.000	0.000
534	A	2201	HOH	0	-0.059	-0.062	48.196	0.000	0.000	0.000	0.000	0.000
535	A	2202	HOH	0	-0.030	-0.024	49.413	0.000	0.000	0.000	0.000	0.000
536	A	2203	HOH	0	-0.035	-0.011	46.305	0.000	0.000	0.000	0.000	0.000
537	A	2204	HOH	0	-0.008	-0.013	46.453	0.001	0.001	0.000	0.000	0.000
538	A	2206	HOH	0	-0.057	-0.032	49.429	0.001	0.001	0.000	0.000	0.000
539	A	2207	HOH	0	-0.027	-0.027	47.177	0.001	0.001	0.000	0.000	0.000
540	A	2208	HOH	0	-0.006	-0.018	43.849	0.001	0.001	0.000	0.000	0.000
541	A	2209	HOH	0	0.013	-0.002	44.607	-0.001	-0.001	0.000	0.000	0.000
542	A	2210	HOH	0	0.004	-0.010	38.595	0.000	0.000	0.000	0.000	0.000
543	A	2211	HOH	0	-0.003	-0.004	41.730	0.001	0.001	0.000	0.000	0.000
544	A	2212	HOH	0	-0.008	-0.003	13.104	-0.003	-0.003	0.000	0.000	0.000
545	A	2213	HOH	0	-0.011	-0.011	8.806	-0.085	-0.085	0.000	0.000	0.000
546	A	2215	HOH	0	-0.038	-0.019	9.713	-0.042	-0.042	0.000	0.000	0.000
547	A	2216	HOH	0	0.005	0.007	18.179	-0.008	-0.008	0.000	0.000	0.000
548	A	2217	HOH	0	-0.038	-0.027	19.201	0.008	0.008	0.000	0.000	0.000
549	A	2218	HOH	0	-0.045	-0.027	21.857	0.003	0.003	0.000	0.000	0.000
550	A	2219	HOH	0	-0.012	-0.010	21.106	-0.002	-0.002	0.000	0.000	0.000
551	A	2220	HOH	0	-0.022	-0.014	25.178	-0.002	-0.002	0.000	0.000	0.000
552	A	2221	HOH	0	0.006	0.009	25.563	-0.002	-0.002	0.000	0.000	0.000
553	A	2223	HOH	0	0.030	0.016	30.936	-0.002	-0.002	0.000	0.000	0.000
554	A	2225	HOH	0	0.010	-0.012	22.108	-0.002	-0.002	0.000	0.000	0.000
555	A	2226	HOH	0	0.004	-0.007	29.201	0.002	0.002	0.000	0.000	0.000
556	A	2227	HOH	0	0.005	0.003	11.075	-0.068	-0.068	0.000	0.000	0.000
557	A	2228	HOH	0	-0.018	-0.022	15.115	0.013	0.013	0.000	0.000	0.000
558	A	2229	HOH	0	-0.019	-0.016	9.938	0.048	0.048	0.000	0.000	0.000
559	A	2230	HOH	0	-0.024	-0.018	9.428	0.039	0.039	0.000	0.000	0.000
560	A	2231	HOH	0	-0.023	-0.032	14.936	0.006	0.006	0.000	0.000	0.000
561	A	2232	HOH	0	-0.030	-0.033	19.128	0.009	0.009	0.000	0.000	0.000
562	A	2233	HOH	0	-0.004	-0.003	16.481	0.009	0.009	0.000	0.000	0.000
563	A	2234	HOH	0	-0.014	-0.015	23.384	-0.001	-0.001	0.000	0.000	0.000
564	A	2235	HOH	0	0.010	-0.008	29.812	0.000	0.000	0.000	0.000	0.000
565	A	2237	HOH	0	0.005	0.000	30.138	0.000	0.000	0.000	0.000	0.000
566	A	2238	HOH	0	-0.040	-0.030	34.026	0.000	0.000	0.000	0.000	0.000
567	A	2239	HOH	0	-0.036	-0.023	33.520	0.002	0.002	0.000	0.000	0.000
568	A	2240	HOH	0	0.032	0.033	40.612	-0.001	-0.001	0.000	0.000	0.000
569	A	2241	HOH	0	-0.017	-0.021	39.960	0.001	0.001	0.000	0.000	0.000
570	A	2242	HOH	0	0.003	0.006	38.619	0.000	0.000	0.000	0.000	0.000
571	A	2243	HOH	0	-0.043	-0.030	37.073	0.001	0.001	0.000	0.000	0.000
572	A	2244	HOH	0	0.030	0.020	31.977	0.000	0.000	0.000	0.000	0.000
573	A	2245	HOH	0	-0.015	-0.011	33.547	-0.001	-0.001	0.000	0.000	0.000
574	A	2246	HOH	0	-0.003	-0.005	38.973	-0.001	-0.001	0.000	0.000	0.000
575	A	2247	HOH	0	-0.020	-0.013	40.633	0.000	0.000	0.000	0.000	0.000
576	A	2248	HOH	0	0.031	0.019	41.804	-0.001	-0.001	0.000	0.000	0.000
577	A	2249	HOH	0	-0.015	-0.031	33.207	0.000	0.000	0.000	0.000	0.000
578	A	2250	HOH	0	-0.053	-0.036	37.290	0.001	0.001	0.000	0.000	0.000
579	A	2251	HOH	0	-0.061	-0.043	32.672	-0.001	-0.001	0.000	0.000	0.000
580	A	2255	HOH	0	-0.002	-0.010	28.120	0.001	0.001	0.000	0.000	0.000
581	A	2256	HOH	0	-0.037	-0.022	19.470	0.004	0.004	0.000	0.000	0.000
582	A	2257	HOH	0	0.033	0.032	13.490	0.008	0.008	0.000	0.000	0.000
583	A	2258	HOH	0	-0.035	-0.026	12.229	0.012	0.012	0.000	0.000	0.000
584	A	2259	HOH	0	-0.030	-0.029	9.449	0.030	0.030	0.000	0.000	0.000
585	A	2260	HOH	0	-0.050	-0.027	8.707	0.007	0.007	0.000	0.000	0.000
586	A	2261	HOH	0	0.023	0.007	12.399	0.019	0.019	0.000	0.000	0.000
587	A	2262	HOH	0	-0.045	-0.043	17.771	0.006	0.006	0.000	0.000	0.000
588	A	2263	HOH	0	0.044	0.027	21.929	0.001	0.001	0.000	0.000	0.000
589	A	2264	HOH	0	-0.004	0.007	25.857	0.001	0.001	0.000	0.000	0.000
590	A	2265	HOH	0	-0.028	-0.028	22.824	0.002	0.002	0.000	0.000	0.000
591	A	2266	HOH	0	-0.027	-0.009	29.278	0.002	0.002	0.000	0.000	0.000
592	A	2267	HOH	0	0.026	0.029	26.332	-0.003	-0.003	0.000	0.000	0.000
593	A	2268	HOH	0	-0.008	-0.011	31.417	0.003	0.003	0.000	0.000	0.000
594	A	2269	HOH	0	0.057	0.044	33.388	0.000	0.000	0.000	0.000	0.000
595	A	2270	HOH	0	-0.023	-0.006	35.501	0.001	0.001	0.000	0.000	0.000
596	A	2271	HOH	0	-0.020	-0.016	39.451	-0.001	-0.001	0.000	0.000	0.000
597	A	2272	HOH	0	0.010	0.004	37.472	-0.002	-0.002	0.000	0.000	0.000
598	A	2276	HOH	0	-0.034	-0.029	34.335	0.000	0.000	0.000	0.000	0.000
599	A	2277	HOH	0	-0.033	-0.016	29.000	0.002	0.002	0.000	0.000	0.000
600	A	2279	HOH	0	-0.025	-0.027	23.132	-0.004	-0.004	0.000	0.000	0.000
601	A	2282	HOH	0	0.031	0.025	30.214	-0.001	-0.001	0.000	0.000	0.000
602	A	2283	HOH	0	-0.014	-0.015	33.395	0.001	0.001	0.000	0.000	0.000
603	A	2285	HOH	0	-0.025	-0.020	29.605	0.001	0.001	0.000	0.000	0.000
604	A	2287	HOH	0	-0.058	-0.044	31.296	0.001	0.001	0.000	0.000	0.000
605	A	2289	HOH	0	-0.018	0.004	33.137	0.000	0.000	0.000	0.000	0.000
606	A	2290	HOH	0	-0.007	-0.009	43.082	0.001	0.001	0.000	0.000	0.000
607	A	2291	HOH	0	-0.003	-0.005	33.268	-0.001	-0.001	0.000	0.000	0.000
608	A	2292	HOH	0	-0.041	-0.035	28.246	-0.003	-0.003	0.000	0.000	0.000
609	A	2293	HOH	0	-0.046	-0.031	27.237	-0.001	-0.001	0.000	0.000	0.000
610	A	2294	HOH	0	-0.043	-0.033	29.482	0.002	0.002	0.000	0.000	0.000
611	A	2295	HOH	0	-0.046	-0.037	32.990	0.002	0.002	0.000	0.000	0.000
612	A	2296	HOH	0	-0.013	-0.017	33.330	0.001	0.001	0.000	0.000	0.000
613	A	2297	HOH	0	-0.033	-0.050	28.744	-0.002	-0.002	0.000	0.000	0.000
614	A	2298	HOH	0	-0.039	-0.019	32.501	0.000	0.000	0.000	0.000	0.000
615	A	2299	HOH	0	-0.037	-0.022	30.871	0.002	0.002	0.000	0.000	0.000
616	A	2300	HOH	0	-0.037	-0.033	27.964	0.000	0.000	0.000	0.000	0.000
617	A	2301	HOH	0	-0.037	-0.030	33.485	0.002	0.002	0.000	0.000	0.000
618	A	2302	HOH	0	-0.057	-0.040	29.488	0.002	0.002	0.000	0.000	0.000
619	A	2304	HOH	0	0.009	0.005	41.414	0.000	0.000	0.000	0.000	0.000
620	A	2305	HOH	0	-0.049	-0.033	47.179	0.000	0.000	0.000	0.000	0.000
621	A	2306	HOH	0	0.019	0.006	45.006	-0.001	-0.001	0.000	0.000	0.000
622	A	2307	HOH	0	-0.045	-0.059	48.174	0.000	0.000	0.000	0.000	0.000
623	A	2308	HOH	0	-0.023	-0.018	51.074	0.001	0.001	0.000	0.000	0.000
624	A	2309	HOH	0	-0.016	-0.011	47.386	0.001	0.001	0.000	0.000	0.000
625	A	2310	HOH	0	-0.020	-0.010	42.841	0.001	0.001	0.000	0.000	0.000
626	A	2311	HOH	0	-0.078	-0.059	46.685	0.000	0.000	0.000	0.000	0.000
627	A	2312	HOH	0	-0.063	-0.040	44.591	-0.001	-0.001	0.000	0.000	0.000
628	A	2313	HOH	0	0.043	0.008	43.801	0.000	0.000	0.000	0.000	0.000
629	A	2314	HOH	0	-0.032	-0.028	38.641	0.000	0.000	0.000	0.000	0.000
630	A	2315	HOH	0	-0.035	-0.024	39.910	0.001	0.001	0.000	0.000	0.000
631	A	2316	HOH	0	-0.048	-0.031	39.758	0.001	0.001	0.000	0.000	0.000
632	A	2317	HOH	0	-0.036	-0.027	36.486	0.001	0.001	0.000	0.000	0.000
633	A	2318	HOH	0	-0.026	-0.022	39.301	0.000	0.000	0.000	0.000	0.000
634	A	2319	HOH	0	0.045	0.039	40.335	0.000	0.000	0.000	0.000	0.000
635	A	2320	HOH	0	-0.014	-0.006	43.871	-0.001	-0.001	0.000	0.000	0.000
636	A	2321	HOH	0	0.004	-0.002	42.924	0.000	0.000	0.000	0.000	0.000
637	A	2322	HOH	0	-0.024	-0.011	44.144	0.000	0.000	0.000	0.000	0.000
638	A	2323	HOH	0	-0.042	-0.036	39.716	0.001	0.001	0.000	0.000	0.000
639	A	2324	HOH	0	0.019	0.016	43.626	0.000	0.000	0.000	0.000	0.000
640	A	2326	HOH	0	0.000	-0.005	35.755	0.000	0.000	0.000	0.000	0.000
641	A	2327	HOH	0	0.029	0.018	39.008	-0.001	-0.001	0.000	0.000	0.000
642	A	2328	HOH	0	-0.005	0.001	35.735	0.000	0.000	0.000	0.000	0.000
643	A	2330	HOH	0	-0.007	-0.007	28.667	0.001	0.001	0.000	0.000	0.000
644	A	2332	HOH	0	-0.039	-0.031	25.076	0.003	0.003	0.000	0.000	0.000
645	A	2333	HOH	0	-0.055	-0.041	26.295	0.002	0.002	0.000	0.000	0.000
646	A	2334	HOH	0	-0.015	0.005	24.876	0.000	0.000	0.000	0.000	0.000
647	A	2335	HOH	0	0.018	0.003	29.269	-0.002	-0.002	0.000	0.000	0.000
648	A	2336	HOH	0	-0.027	-0.023	30.615	-0.003	-0.003	0.000	0.000	0.000
649	A	2337	HOH	0	-0.053	-0.056	31.572	0.000	0.000	0.000	0.000	0.000
650	A	2338	HOH	0	-0.031	-0.020	29.679	0.002	0.002	0.000	0.000	0.000
651	A	2339	HOH	0	-0.042	-0.034	30.127	0.001	0.001	0.000	0.000	0.000
652	A	2340	HOH	0	0.013	0.013	11.922	0.008	0.008	0.000	0.000	0.000
653	A	2341	HOH	0	0.013	0.012	16.787	-0.007	-0.007	0.000	0.000	0.000
654	A	2342	HOH	0	-0.047	-0.022	18.630	-0.001	-0.001	0.000	0.000	0.000
655	A	2343	HOH	0	-0.041	-0.054	14.961	0.001	0.001	0.000	0.000	0.000
656	A	2344	HOH	0	0.406	0.366	20.988	-0.003	-0.003	0.000	0.000	0.000
657	A	2345	HOH	0	-0.043	-0.028	14.723	0.002	0.002	0.000	0.000	0.000
658	A	2346	HOH	0	-0.024	-0.025	16.575	0.007	0.007	0.000	0.000	0.000
659	A	2347	HOH	0	-0.002	0.003	14.895	-0.002	-0.002	0.000	0.000	0.000
660	A	2348	HOH	0	-0.043	-0.031	18.152	-0.001	-0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ACE)