FMO DATABASE

FMODB ID: 63VVZ

Calculation Name: 6WRH-A-Xray129

Preferred Name:

Target Type:

Ligand Name: phosphate ion

ligand 3-letter code: PO4

PDB ID: 6WRH

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-06-09

Reference: Y.Handa, K. Kato, Y. Kawashima, K. Fukuzawa et.al., FMO calculation for SARS Cov-2 related proteins. To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	All crystal waters in PDB.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	696
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-6378114.871055
FMO2-HF: Nuclear repulsion	6221757.349567
FMO2-HF: Total energy	-156357.521489
FMO2-MP2: Total energy	-156796.219294

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:0:ALA )

Summations of interaction energy for fragment #1(A:0:ALA )

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.
22.692	23.866	-0.005	-0.437	-0.732	0

Interaction energy analysis for fragmet #1(A:0:ALA )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.833 / q_NPA : 0.899

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	2	VAL	0	-0.010	0.004	3.871	0.887	2.061	-0.005	-0.437	-0.732
4	A	3	ARG	1	0.930	0.966	6.165	33.156	33.156	0.000	0.000	0.000
5	A	4	THR	0	0.021	0.013	8.829	0.946	0.946	0.000	0.000	0.000
6	A	5	ILE	0	-0.015	0.016	12.156	0.422	0.422	0.000	0.000	0.000
7	A	6	LYS	1	0.947	0.970	15.636	13.366	13.366	0.000	0.000	0.000
8	A	7	VAL	0	-0.047	-0.016	18.568	0.359	0.359	0.000	0.000	0.000
9	A	8	PHE	0	0.011	0.000	21.089	-0.066	-0.066	0.000	0.000	0.000
10	A	9	THR	0	0.015	0.002	22.821	-0.014	-0.014	0.000	0.000	0.000
11	A	10	THR	0	0.022	-0.006	25.483	0.388	0.388	0.000	0.000	0.000
12	A	11	VAL	0	0.050	0.031	29.129	-0.145	-0.145	0.000	0.000	0.000
13	A	12	ASP	-1	-0.704	-0.808	31.867	-8.727	-8.727	0.000	0.000	0.000
14	A	13	ASN	0	0.005	0.018	31.652	-0.109	-0.109	0.000	0.000	0.000
15	A	14	ILE	0	0.000	0.032	33.099	0.093	0.093	0.000	0.000	0.000
16	A	15	ASN	0	0.041	0.028	33.300	-0.092	-0.092	0.000	0.000	0.000
17	A	16	LEU	0	-0.051	-0.003	28.355	-0.257	-0.257	0.000	0.000	0.000
18	A	17	HIS	0	0.011	0.011	26.266	-0.108	-0.108	0.000	0.000	0.000
19	A	18	THR	0	-0.004	-0.011	22.262	-0.248	-0.248	0.000	0.000	0.000
20	A	19	GLN	0	0.015	0.034	19.601	-0.722	-0.722	0.000	0.000	0.000
21	A	20	VAL	0	-0.021	-0.005	14.645	0.005	0.005	0.000	0.000	0.000
22	A	21	VAL	0	-0.020	-0.003	14.833	-0.285	-0.285	0.000	0.000	0.000
23	A	22	ASP	-1	-0.740	-0.840	8.312	-34.258	-34.258	0.000	0.000	0.000
24	A	23	MET	0	-0.049	-0.024	9.390	1.062	1.062	0.000	0.000	0.000
25	A	24	SER	0	-0.109	-0.068	6.153	0.295	0.295	0.000	0.000	0.000
26	A	25	MET	0	-0.015	-0.003	8.162	0.149	0.149	0.000	0.000	0.000
27	A	26	THR	0	-0.024	-0.033	11.445	0.987	0.987	0.000	0.000	0.000
28	A	27	TYR	0	0.067	0.001	14.983	-0.485	-0.485	0.000	0.000	0.000
29	A	28	GLY	0	0.011	0.012	17.791	0.249	0.249	0.000	0.000	0.000
30	A	29	GLN	0	-0.062	-0.026	12.530	0.220	0.220	0.000	0.000	0.000
31	A	30	GLN	0	-0.022	0.005	13.272	-0.448	-0.448	0.000	0.000	0.000
32	A	31	PHE	0	0.041	0.009	17.136	0.260	0.260	0.000	0.000	0.000
33	A	32	GLY	0	0.045	0.062	20.606	0.769	0.769	0.000	0.000	0.000
34	A	33	PRO	0	-0.011	-0.016	22.325	-0.322	-0.322	0.000	0.000	0.000
35	A	34	THR	0	0.013	0.010	21.449	0.004	0.004	0.000	0.000	0.000
36	A	35	TYR	0	-0.045	-0.025	24.005	-0.042	-0.042	0.000	0.000	0.000
37	A	36	LEU	0	-0.006	0.013	22.995	-0.059	-0.059	0.000	0.000	0.000
38	A	37	ASP	-1	-0.824	-0.907	26.174	-9.379	-9.379	0.000	0.000	0.000
39	A	38	GLY	0	0.078	0.049	29.574	0.268	0.268	0.000	0.000	0.000
40	A	39	ALA	0	-0.035	-0.003	26.718	0.087	0.087	0.000	0.000	0.000
41	A	40	ASP	-1	-0.763	-0.837	24.624	-12.103	-12.103	0.000	0.000	0.000
42	A	41	VAL	0	-0.016	-0.001	20.847	-0.165	-0.165	0.000	0.000	0.000
43	A	42	THR	0	0.064	0.023	20.111	-0.793	-0.793	0.000	0.000	0.000
44	A	43	LYS	1	0.924	0.952	18.929	11.899	11.899	0.000	0.000	0.000
45	A	44	ILE	0	-0.017	0.007	17.429	-0.491	-0.491	0.000	0.000	0.000
46	A	45	LYS	1	0.861	0.928	9.453	25.007	25.007	0.000	0.000	0.000
47	A	46	PRO	0	0.039	0.035	12.884	0.780	0.780	0.000	0.000	0.000
48	A	47	HIS	0	-0.089	-0.050	13.773	-0.536	-0.536	0.000	0.000	0.000
49	A	48	ASN	0	0.100	0.030	14.267	-0.486	-0.486	0.000	0.000	0.000
50	A	49	SER	0	-0.019	-0.015	16.766	0.494	0.494	0.000	0.000	0.000
51	A	50	HIS	0	0.016	0.012	18.325	0.182	0.182	0.000	0.000	0.000
52	A	51	GLU	-1	-0.784	-0.871	18.040	-16.630	-16.630	0.000	0.000	0.000
53	A	52	GLY	0	-0.005	0.009	20.111	0.675	0.675	0.000	0.000	0.000
54	A	53	LYS	1	0.879	0.959	22.634	12.584	12.584	0.000	0.000	0.000
55	A	54	THR	0	0.005	0.006	23.841	-0.299	-0.299	0.000	0.000	0.000
56	A	55	PHE	0	-0.022	-0.012	20.951	0.132	0.132	0.000	0.000	0.000
57	A	56	TYR	0	0.018	0.003	25.306	0.048	0.048	0.000	0.000	0.000
58	A	57	VAL	0	-0.025	-0.005	24.042	-0.393	-0.393	0.000	0.000	0.000
59	A	58	LEU	0	-0.018	-0.017	26.884	0.451	0.451	0.000	0.000	0.000
60	A	59	PRO	0	-0.006	-0.009	28.471	-0.266	-0.266	0.000	0.000	0.000
61	A	60	ASN	0	-0.028	0.003	25.092	0.228	0.228	0.000	0.000	0.000
62	A	61	ASP	-1	-0.728	-0.831	27.678	-11.042	-11.042	0.000	0.000	0.000
63	A	62	ASP	-1	-0.772	-0.864	29.712	-9.219	-9.219	0.000	0.000	0.000
64	A	63	THR	0	-0.029	-0.007	30.994	0.325	0.325	0.000	0.000	0.000
65	A	64	LEU	0	-0.008	0.014	27.422	0.294	0.294	0.000	0.000	0.000
66	A	65	ARG	1	0.875	0.928	32.085	9.473	9.473	0.000	0.000	0.000
67	A	66	VAL	0	0.050	0.033	34.737	0.244	0.244	0.000	0.000	0.000
68	A	67	GLU	-1	-0.780	-0.850	32.605	-9.426	-9.426	0.000	0.000	0.000
69	A	68	ALA	0	-0.012	-0.007	34.484	0.180	0.180	0.000	0.000	0.000
70	A	69	PHE	0	-0.049	-0.018	36.443	0.178	0.178	0.000	0.000	0.000
71	A	70	GLU	-1	-0.751	-0.833	39.560	-7.068	-7.068	0.000	0.000	0.000
72	A	71	TYR	0	-0.039	-0.008	38.095	0.121	0.121	0.000	0.000	0.000
73	A	72	TYR	0	-0.052	-0.050	34.880	0.173	0.173	0.000	0.000	0.000
74	A	73	HIS	0	-0.018	0.026	41.104	0.241	0.241	0.000	0.000	0.000
75	A	74	THR	0	0.041	0.015	39.604	0.133	0.133	0.000	0.000	0.000
76	A	75	THR	0	0.047	0.043	38.866	-0.143	-0.143	0.000	0.000	0.000
77	A	76	ASP	-1	-0.775	-0.849	38.810	-8.158	-8.158	0.000	0.000	0.000
78	A	77	PRO	0	0.045	0.026	34.589	-0.183	-0.183	0.000	0.000	0.000
79	A	78	SER	0	-0.030	-0.009	34.049	-0.288	-0.288	0.000	0.000	0.000
80	A	79	PHE	0	0.067	0.032	35.488	-0.078	-0.078	0.000	0.000	0.000
81	A	80	LEU	0	0.028	0.005	31.764	0.046	0.046	0.000	0.000	0.000
82	A	81	GLY	0	0.029	0.024	31.515	-0.111	-0.111	0.000	0.000	0.000
83	A	82	ARG	1	0.713	0.866	32.391	7.826	7.826	0.000	0.000	0.000
84	A	83	TYR	0	0.004	-0.008	35.387	0.121	0.121	0.000	0.000	0.000
85	A	84	MET	0	-0.013	0.010	30.267	-0.045	-0.045	0.000	0.000	0.000
86	A	85	SER	0	-0.031	-0.037	32.888	-0.121	-0.121	0.000	0.000	0.000
87	A	86	ALA	0	0.007	0.017	33.741	0.073	0.073	0.000	0.000	0.000
88	A	87	LEU	0	0.033	0.015	33.372	0.121	0.121	0.000	0.000	0.000
89	A	88	ASN	0	-0.033	-0.020	30.483	0.056	0.056	0.000	0.000	0.000
90	A	89	HIS	0	0.026	0.022	33.700	0.059	0.059	0.000	0.000	0.000
91	A	90	THR	0	0.017	0.006	37.125	0.036	0.036	0.000	0.000	0.000
92	A	91	LYS	1	0.838	0.925	30.422	9.889	9.889	0.000	0.000	0.000
93	A	92	LYS	1	0.841	0.920	32.504	9.045	9.045	0.000	0.000	0.000
94	A	93	TRP	0	-0.046	-0.022	38.546	0.196	0.196	0.000	0.000	0.000
95	A	94	LYS	1	0.911	0.976	41.116	7.290	7.290	0.000	0.000	0.000
96	A	95	TYR	0	0.047	-0.001	41.674	0.128	0.128	0.000	0.000	0.000
97	A	96	PRO	0	-0.041	0.011	47.175	0.014	0.014	0.000	0.000	0.000
98	A	97	GLN	0	0.097	0.061	50.205	0.161	0.161	0.000	0.000	0.000
99	A	98	VAL	0	-0.017	-0.008	53.115	0.070	0.070	0.000	0.000	0.000
100	A	99	ASN	0	-0.025	-0.017	56.151	0.039	0.039	0.000	0.000	0.000
101	A	100	GLY	0	0.059	0.046	57.169	0.058	0.058	0.000	0.000	0.000
102	A	101	LEU	0	-0.067	0.000	55.149	-0.033	-0.033	0.000	0.000	0.000
103	A	102	THR	0	0.003	0.005	48.296	0.012	0.012	0.000	0.000	0.000
104	A	103	SER	0	0.009	0.000	51.497	0.023	0.023	0.000	0.000	0.000
105	A	104	ILE	0	-0.014	-0.018	46.167	-0.145	-0.145	0.000	0.000	0.000
106	A	105	LYS	1	0.836	0.938	46.566	6.688	6.688	0.000	0.000	0.000
107	A	106	TRP	0	0.023	0.024	47.369	-0.192	-0.192	0.000	0.000	0.000
108	A	107	ALA	0	0.031	0.014	43.598	-0.047	-0.047	0.000	0.000	0.000
109	A	108	ASP	-1	-0.715	-0.769	41.223	-7.515	-7.515	0.000	0.000	0.000
110	A	109	ASN	0	-0.010	0.008	44.332	-0.138	-0.138	0.000	0.000	0.000
111	A	110	ASN	0	0.075	0.058	45.410	0.191	0.191	0.000	0.000	0.000
112	A	111	SER	0	0.028	0.016	47.798	0.026	0.026	0.000	0.000	0.000
113	A	112	TYR	0	0.013	-0.009	46.189	0.115	0.115	0.000	0.000	0.000
114	A	113	LEU	0	0.004	0.006	45.313	0.051	0.051	0.000	0.000	0.000
115	A	114	ALA	0	0.013	0.013	49.529	0.017	0.017	0.000	0.000	0.000
116	A	115	THR	0	-0.010	0.002	51.323	0.077	0.077	0.000	0.000	0.000
117	A	116	ALA	0	0.023	0.026	51.155	0.079	0.079	0.000	0.000	0.000
118	A	117	LEU	0	0.029	0.004	48.146	0.032	0.032	0.000	0.000	0.000
119	A	118	LEU	0	-0.020	-0.011	51.617	0.048	0.048	0.000	0.000	0.000
120	A	119	THR	0	0.011	-0.010	54.900	0.122	0.122	0.000	0.000	0.000
121	A	120	LEU	0	0.023	0.022	50.984	0.069	0.069	0.000	0.000	0.000
122	A	121	GLN	0	-0.027	0.004	52.569	0.044	0.044	0.000	0.000	0.000
123	A	122	GLN	0	-0.025	-0.017	55.680	0.028	0.028	0.000	0.000	0.000
124	A	123	ILE	0	-0.017	0.022	56.937	0.131	0.131	0.000	0.000	0.000
125	A	124	GLU	-1	-0.830	-0.888	57.994	-5.276	-5.276	0.000	0.000	0.000
126	A	125	LEU	0	0.005	0.002	53.509	0.048	0.048	0.000	0.000	0.000
127	A	126	LYS	1	0.933	0.987	50.999	6.116	6.116	0.000	0.000	0.000
128	A	127	PHE	0	0.019	-0.004	48.638	0.028	0.028	0.000	0.000	0.000
129	A	128	ASN	0	0.025	0.008	49.547	0.023	0.023	0.000	0.000	0.000
130	A	129	PRO	0	0.062	0.049	44.201	-0.056	-0.056	0.000	0.000	0.000
131	A	130	PRO	0	0.022	0.020	42.290	0.043	0.043	0.000	0.000	0.000
132	A	131	ALA	0	-0.001	0.019	40.487	-0.015	-0.015	0.000	0.000	0.000
133	A	132	LEU	0	0.014	0.002	41.869	-0.010	-0.010	0.000	0.000	0.000
134	A	133	GLN	0	-0.067	-0.033	45.077	0.052	0.052	0.000	0.000	0.000
135	A	134	ASP	-1	-0.687	-0.744	41.731	-7.299	-7.299	0.000	0.000	0.000
136	A	135	ALA	0	0.035	0.021	41.775	0.021	0.021	0.000	0.000	0.000
137	A	136	TYR	0	0.001	-0.010	43.384	0.038	0.038	0.000	0.000	0.000
138	A	137	TYR	0	-0.006	0.002	45.796	0.105	0.105	0.000	0.000	0.000
139	A	138	ARG	1	0.788	0.896	39.676	7.768	7.768	0.000	0.000	0.000
140	A	139	ALA	0	-0.001	-0.004	45.086	0.030	0.030	0.000	0.000	0.000
141	A	140	ARG	1	0.793	0.903	46.778	5.901	5.901	0.000	0.000	0.000
142	A	141	ALA	0	0.015	0.029	46.873	0.118	0.118	0.000	0.000	0.000
143	A	142	GLY	0	0.027	0.017	47.563	0.015	0.015	0.000	0.000	0.000
144	A	143	GLU	-1	-0.906	-0.906	40.779	-7.665	-7.665	0.000	0.000	0.000
145	A	144	ALA	0	0.056	0.030	43.302	-0.055	-0.055	0.000	0.000	0.000
146	A	145	ALA	0	0.031	0.032	38.929	0.015	0.015	0.000	0.000	0.000
147	A	146	ASN	0	0.016	0.022	36.174	0.025	0.025	0.000	0.000	0.000
148	A	147	PHE	0	0.046	0.029	39.815	0.002	0.002	0.000	0.000	0.000
149	A	148	CYS	0	-0.015	-0.016	42.772	0.114	0.114	0.000	0.000	0.000
150	A	149	ALA	0	-0.022	-0.001	38.089	0.035	0.035	0.000	0.000	0.000
151	A	150	LEU	0	0.013	0.001	39.263	-0.031	-0.031	0.000	0.000	0.000
152	A	151	ILE	0	-0.012	0.008	41.524	0.071	0.071	0.000	0.000	0.000
153	A	152	LEU	0	-0.039	-0.016	41.182	0.058	0.058	0.000	0.000	0.000
154	A	153	ALA	0	0.019	0.018	39.095	0.015	0.015	0.000	0.000	0.000
155	A	154	TYR	0	-0.002	-0.034	40.893	-0.014	-0.014	0.000	0.000	0.000
156	A	155	CYS	0	-0.013	0.013	43.962	0.139	0.139	0.000	0.000	0.000
157	A	156	ASN	0	0.007	0.025	42.389	-0.080	-0.080	0.000	0.000	0.000
158	A	157	LYS	1	0.793	0.938	43.474	6.624	6.624	0.000	0.000	0.000
159	A	158	THR	0	0.013	0.013	39.102	-0.163	-0.163	0.000	0.000	0.000
160	A	159	VAL	0	0.039	0.019	38.945	0.222	0.222	0.000	0.000	0.000
161	A	160	GLY	0	0.029	0.033	41.378	-0.113	-0.113	0.000	0.000	0.000
162	A	161	GLU	-1	-0.761	-0.824	43.767	-6.881	-6.881	0.000	0.000	0.000
163	A	162	LEU	0	0.022	0.016	45.736	0.020	0.020	0.000	0.000	0.000
164	A	163	GLY	0	0.041	0.032	49.376	-0.066	-0.066	0.000	0.000	0.000
165	A	164	ASP	-1	-0.805	-0.880	50.516	-5.499	-5.499	0.000	0.000	0.000
166	A	165	VAL	0	0.012	0.001	53.085	-0.102	-0.102	0.000	0.000	0.000
167	A	166	ARG	1	0.810	0.895	54.857	5.451	5.451	0.000	0.000	0.000
168	A	167	GLU	-1	-0.816	-0.886	51.798	-5.907	-5.907	0.000	0.000	0.000
169	A	168	THR	0	-0.033	-0.040	49.371	-0.133	-0.133	0.000	0.000	0.000
170	A	169	MET	0	-0.028	-0.017	51.455	-0.109	-0.109	0.000	0.000	0.000
171	A	170	SER	0	-0.001	0.001	53.996	-0.002	-0.002	0.000	0.000	0.000
172	A	171	TYR	0	-0.011	-0.016	48.058	-0.051	-0.051	0.000	0.000	0.000
173	A	172	LEU	0	-0.028	-0.017	47.774	-0.070	-0.070	0.000	0.000	0.000
174	A	173	PHE	0	0.007	-0.020	50.823	0.008	0.008	0.000	0.000	0.000
175	A	174	GLN	0	0.029	0.042	50.993	0.082	0.082	0.000	0.000	0.000
176	A	175	HIS	0	-0.011	0.018	46.196	0.021	0.021	0.000	0.000	0.000
177	A	176	ALA	0	0.012	0.002	50.239	-0.081	-0.081	0.000	0.000	0.000
178	A	177	ASN	0	0.032	0.027	53.068	0.126	0.126	0.000	0.000	0.000
179	A	178	LEU	0	0.020	0.016	55.631	0.093	0.093	0.000	0.000	0.000
180	A	179	ASP	-1	-0.727	-0.785	57.278	-5.508	-5.508	0.000	0.000	0.000
181	A	180	SER	0	-0.019	-0.006	60.125	0.103	0.103	0.000	0.000	0.000
182	A	181	CYS	0	-0.064	0.005	61.926	0.112	0.112	0.000	0.000	0.000
183	A	182	LYS	1	0.909	0.943	64.194	4.478	4.478	0.000	0.000	0.000
184	A	183	ARG	1	0.810	0.904	66.445	4.791	4.791	0.000	0.000	0.000
185	A	184	VAL	0	-0.054	-0.019	69.232	-0.024	-0.024	0.000	0.000	0.000
186	A	185	LEU	0	0.026	0.015	69.674	0.027	0.027	0.000	0.000	0.000
187	A	186	ASN	0	0.051	0.015	73.777	-0.015	-0.015	0.000	0.000	0.000
188	A	187	VAL	0	-0.016	-0.003	74.448	-0.015	-0.015	0.000	0.000	0.000
189	A	188	VAL	0	0.034	0.024	77.635	0.028	0.028	0.000	0.000	0.000
190	A	189	CYS	0	-0.040	-0.002	80.809	0.009	0.009	0.000	0.000	0.000
191	A	190	LYS	1	0.956	0.987	82.604	3.730	3.730	0.000	0.000	0.000
192	A	191	THR	0	-0.005	-0.005	84.629	0.035	0.035	0.000	0.000	0.000
193	A	192	CYS	0	0.024	-0.012	80.766	0.029	0.029	0.000	0.000	0.000
194	A	193	GLY	0	0.043	0.053	83.581	-0.001	-0.001	0.000	0.000	0.000
195	A	194	GLN	0	0.021	0.011	81.276	-0.073	-0.073	0.000	0.000	0.000
196	A	195	GLN	0	-0.030	-0.011	75.437	0.045	0.045	0.000	0.000	0.000
197	A	196	GLN	0	0.047	0.049	75.153	0.013	0.013	0.000	0.000	0.000
198	A	197	THR	0	-0.069	-0.036	69.624	-0.026	-0.026	0.000	0.000	0.000
199	A	198	THR	0	-0.031	-0.023	68.573	0.031	0.031	0.000	0.000	0.000
200	A	199	LEU	0	-0.026	-0.006	65.391	-0.031	-0.031	0.000	0.000	0.000
201	A	200	LYS	1	0.952	0.959	63.192	4.935	4.935	0.000	0.000	0.000
202	A	201	GLY	0	0.087	0.074	60.044	-0.049	-0.049	0.000	0.000	0.000
203	A	202	VAL	0	0.013	-0.002	55.846	0.077	0.077	0.000	0.000	0.000
204	A	203	GLU	-1	-0.849	-0.900	58.950	-5.343	-5.343	0.000	0.000	0.000
205	A	204	ALA	0	-0.031	-0.008	62.199	0.103	0.103	0.000	0.000	0.000
206	A	205	VAL	0	0.024	0.014	60.245	0.087	0.087	0.000	0.000	0.000
207	A	206	MET	0	-0.007	0.026	57.580	-0.015	-0.015	0.000	0.000	0.000
208	A	207	TYR	0	-0.012	-0.006	62.641	0.061	0.061	0.000	0.000	0.000
209	A	208	MET	0	0.017	0.030	62.129	-0.023	-0.023	0.000	0.000	0.000
210	A	209	GLY	0	-0.035	-0.021	65.052	0.044	0.044	0.000	0.000	0.000
211	A	210	THR	0	-0.048	-0.026	68.283	0.064	0.064	0.000	0.000	0.000
212	A	211	LEU	0	0.068	0.037	65.669	-0.048	-0.048	0.000	0.000	0.000
213	A	212	SER	0	0.016	0.047	68.641	-0.014	-0.014	0.000	0.000	0.000
214	A	213	TYR	0	0.033	-0.027	70.198	0.013	0.013	0.000	0.000	0.000
215	A	214	GLU	-1	-0.817	-0.896	71.810	-4.081	-4.081	0.000	0.000	0.000
216	A	215	GLN	0	-0.063	-0.043	74.421	0.054	0.054	0.000	0.000	0.000
217	A	216	PHE	0	0.008	0.003	69.884	0.036	0.036	0.000	0.000	0.000
218	A	217	LYS	1	0.837	0.918	73.574	4.316	4.316	0.000	0.000	0.000
219	A	218	LYS	1	0.925	0.992	76.496	4.058	4.058	0.000	0.000	0.000
220	A	219	GLY	0	0.025	0.015	77.575	0.057	0.057	0.000	0.000	0.000
221	A	220	VAL	0	-0.023	0.003	72.763	0.021	0.021	0.000	0.000	0.000
222	A	221	GLN	0	-0.002	0.002	76.138	0.007	0.007	0.000	0.000	0.000
223	A	222	ILE	0	0.004	0.016	72.553	-0.063	-0.063	0.000	0.000	0.000
224	A	223	PRO	0	0.039	0.019	73.278	0.078	0.078	0.000	0.000	0.000
225	A	224	CYS	0	-0.095	-0.010	75.246	-0.041	-0.041	0.000	0.000	0.000
226	A	225	THR	0	0.098	0.047	74.314	0.036	0.036	0.000	0.000	0.000
227	A	226	CYS	0	-0.018	0.012	76.874	0.011	0.011	0.000	0.000	0.000
228	A	227	GLY	0	0.074	0.056	79.478	0.047	0.047	0.000	0.000	0.000
229	A	228	LYS	1	0.907	0.950	80.431	3.719	3.719	0.000	0.000	0.000
230	A	229	GLN	0	0.051	0.028	78.466	-0.018	-0.018	0.000	0.000	0.000
231	A	230	ALA	0	-0.024	0.020	77.944	0.072	0.072	0.000	0.000	0.000
232	A	231	THR	0	0.000	-0.007	78.619	-0.010	-0.010	0.000	0.000	0.000
233	A	232	LYS	1	0.832	0.910	70.008	4.549	4.549	0.000	0.000	0.000
234	A	233	TYR	0	0.012	0.000	75.858	-0.004	-0.004	0.000	0.000	0.000
235	A	234	LEU	0	-0.008	0.013	71.416	-0.015	-0.015	0.000	0.000	0.000
236	A	235	VAL	0	-0.003	0.000	74.732	0.054	0.054	0.000	0.000	0.000
237	A	236	GLN	0	0.021	0.023	72.918	0.100	0.100	0.000	0.000	0.000
238	A	237	GLN	0	-0.024	-0.017	66.668	-0.009	-0.009	0.000	0.000	0.000
239	A	238	GLU	-1	-0.799	-0.853	68.642	-4.433	-4.433	0.000	0.000	0.000
240	A	239	SER	0	0.016	-0.011	64.263	-0.046	-0.046	0.000	0.000	0.000
241	A	240	PRO	0	0.029	0.033	61.952	0.074	0.074	0.000	0.000	0.000
242	A	241	PHE	0	-0.036	-0.002	58.782	0.030	0.030	0.000	0.000	0.000
243	A	242	VAL	0	-0.039	0.008	64.371	-0.003	-0.003	0.000	0.000	0.000
244	A	243	MET	0	-0.005	0.014	57.938	-0.031	-0.031	0.000	0.000	0.000
245	A	244	MET	0	-0.064	0.020	63.287	0.007	0.007	0.000	0.000	0.000
246	A	245	SER	0	0.016	-0.015	61.275	-0.035	-0.035	0.000	0.000	0.000
247	A	246	ALA	0	0.002	-0.007	63.943	0.076	0.076	0.000	0.000	0.000
248	A	247	PRO	0	0.031	0.022	63.503	-0.071	-0.071	0.000	0.000	0.000
249	A	248	PRO	0	-0.001	0.024	61.689	0.080	0.080	0.000	0.000	0.000
250	A	249	ALA	0	-0.025	-0.004	64.695	0.048	0.048	0.000	0.000	0.000
251	A	250	GLN	0	-0.021	-0.010	68.276	0.027	0.027	0.000	0.000	0.000
252	A	251	TYR	0	0.010	-0.001	69.041	0.075	0.075	0.000	0.000	0.000
253	A	252	GLU	-1	-0.889	-0.939	70.322	-4.219	-4.219	0.000	0.000	0.000
254	A	253	LEU	0	-0.032	0.003	66.179	0.014	0.014	0.000	0.000	0.000
255	A	254	LYS	1	0.850	0.926	70.775	4.177	4.177	0.000	0.000	0.000
256	A	255	HIS	0	0.013	-0.004	70.557	0.010	0.010	0.000	0.000	0.000
257	A	256	GLY	0	0.001	0.020	71.073	0.073	0.073	0.000	0.000	0.000
258	A	257	THR	0	-0.052	-0.025	71.995	0.019	0.019	0.000	0.000	0.000
259	A	258	PHE	0	-0.019	-0.003	65.457	-0.002	-0.002	0.000	0.000	0.000
260	A	259	THR	0	-0.001	0.007	62.937	0.054	0.054	0.000	0.000	0.000
261	A	260	CYS	0	-0.027	-0.012	60.612	-0.023	-0.023	0.000	0.000	0.000
262	A	261	ALA	0	0.022	0.014	62.267	0.051	0.051	0.000	0.000	0.000
263	A	262	SER	0	0.014	0.012	58.086	-0.059	-0.059	0.000	0.000	0.000
264	A	263	GLU	-1	-0.694	-0.784	60.263	-4.901	-4.901	0.000	0.000	0.000
265	A	264	TYR	0	0.014	0.005	55.631	-0.108	-0.108	0.000	0.000	0.000
266	A	265	THR	0	0.027	0.022	59.586	0.152	0.152	0.000	0.000	0.000
267	A	266	GLY	0	0.036	0.017	59.004	-0.114	-0.114	0.000	0.000	0.000
268	A	267	ASN	0	-0.014	0.006	58.185	0.044	0.044	0.000	0.000	0.000
269	A	268	TYR	0	0.044	0.005	57.467	-0.097	-0.097	0.000	0.000	0.000
270	A	269	GLN	0	0.019	0.060	54.538	-0.177	-0.177	0.000	0.000	0.000
271	A	270	CYS	0	0.041	0.023	53.406	-0.173	-0.173	0.000	0.000	0.000
272	A	271	GLY	0	0.010	0.023	54.372	0.144	0.144	0.000	0.000	0.000
273	A	272	HIS	0	-0.031	-0.014	53.302	-0.183	-0.183	0.000	0.000	0.000
274	A	273	TYR	0	0.010	-0.014	54.213	0.083	0.083	0.000	0.000	0.000
275	A	274	LYS	1	0.775	0.897	56.046	5.090	5.090	0.000	0.000	0.000
276	A	275	HIS	0	0.052	0.022	57.200	-0.010	-0.010	0.000	0.000	0.000
277	A	276	ILE	0	-0.021	-0.007	59.253	0.036	0.036	0.000	0.000	0.000
278	A	277	THR	0	0.003	-0.002	61.278	0.020	0.020	0.000	0.000	0.000
279	A	278	SER	0	0.002	-0.006	63.463	0.075	0.075	0.000	0.000	0.000
280	A	279	LYS	1	0.856	0.937	62.849	4.984	4.984	0.000	0.000	0.000
281	A	280	GLU	-1	-0.708	-0.800	66.952	-4.710	-4.710	0.000	0.000	0.000
282	A	281	THR	0	-0.031	-0.016	68.279	0.101	0.101	0.000	0.000	0.000
283	A	282	LEU	0	0.000	0.024	67.474	-0.069	-0.069	0.000	0.000	0.000
284	A	283	TYR	0	-0.022	-0.017	62.750	0.025	0.025	0.000	0.000	0.000
285	A	284	CYS	0	-0.021	0.011	62.119	-0.045	-0.045	0.000	0.000	0.000
286	A	285	ILE	0	0.029	0.026	55.967	-0.001	-0.001	0.000	0.000	0.000
287	A	286	ASP	-1	-0.680	-0.792	55.707	-5.625	-5.625	0.000	0.000	0.000
288	A	287	GLY	0	0.044	0.042	52.437	-0.038	-0.038	0.000	0.000	0.000
289	A	288	ALA	0	0.004	0.002	51.391	0.030	0.030	0.000	0.000	0.000
290	A	289	LEU	0	-0.032	0.005	53.344	0.066	0.066	0.000	0.000	0.000
291	A	290	LEU	0	0.018	0.009	56.912	-0.007	-0.007	0.000	0.000	0.000
292	A	291	THR	0	-0.024	-0.009	60.104	0.065	0.065	0.000	0.000	0.000
293	A	292	LYS	1	0.917	0.952	63.765	4.504	4.504	0.000	0.000	0.000
294	A	293	SER	0	-0.024	-0.004	66.870	0.000	0.000	0.000	0.000	0.000
295	A	294	SER	0	0.031	0.015	70.158	-0.023	-0.023	0.000	0.000	0.000
296	A	295	GLU	-1	-0.814	-0.830	72.856	-4.175	-4.175	0.000	0.000	0.000
297	A	296	TYR	0	-0.030	-0.021	64.504	-0.067	-0.067	0.000	0.000	0.000
298	A	297	LYS	1	0.941	0.978	70.220	4.381	4.381	0.000	0.000	0.000
299	A	298	GLY	0	0.029	0.020	66.830	-0.026	-0.026	0.000	0.000	0.000
300	A	299	PRO	0	-0.074	-0.019	63.690	0.055	0.055	0.000	0.000	0.000
301	A	300	ILE	0	0.015	0.014	63.817	-0.101	-0.101	0.000	0.000	0.000
302	A	301	THR	0	0.038	-0.014	60.261	0.050	0.050	0.000	0.000	0.000
303	A	302	ASP	-1	-0.704	-0.805	59.694	-5.307	-5.307	0.000	0.000	0.000
304	A	303	VAL	0	-0.008	0.006	62.517	-0.006	-0.006	0.000	0.000	0.000
305	A	304	PHE	0	0.020	0.005	58.461	0.004	0.004	0.000	0.000	0.000
306	A	305	TYR	0	0.026	-0.014	63.999	0.078	0.078	0.000	0.000	0.000
307	A	306	LYS	1	0.954	0.990	65.828	4.731	4.731	0.000	0.000	0.000
308	A	307	GLU	-1	-0.732	-0.768	67.057	-4.389	-4.389	0.000	0.000	0.000
309	A	308	ASN	0	0.057	0.038	67.751	-0.118	-0.118	0.000	0.000	0.000
310	A	309	SER	0	0.016	-0.009	69.551	-0.016	-0.016	0.000	0.000	0.000
311	A	310	TYR	0	-0.033	-0.031	72.399	0.057	0.057	0.000	0.000	0.000
312	A	311	THR	0	0.009	-0.018	74.647	-0.038	-0.038	0.000	0.000	0.000
313	A	312	THR	0	-0.013	0.008	77.586	0.057	0.057	0.000	0.000	0.000
314	A	313	THR	0	0.020	0.010	79.694	0.017	0.017	0.000	0.000	0.000
315	A	314	ILE	0	-0.045	-0.012	80.570	0.064	0.064	0.000	0.000	0.000
316	A	315	LYS	0	0.126	0.099	83.472	-0.219	-0.219	0.000	0.000	0.000
317	A	601	HOH	0	-0.023	-0.032	74.492	-0.016	-0.016	0.000	0.000	0.000
318	A	602	HOH	0	-0.047	-0.029	79.511	0.009	0.009	0.000	0.000	0.000
319	A	603	HOH	0	0.004	0.001	55.442	-0.030	-0.030	0.000	0.000	0.000
320	A	604	HOH	0	-0.035	-0.029	66.981	0.021	0.021	0.000	0.000	0.000
321	A	605	HOH	0	-0.015	-0.005	30.296	-0.016	-0.016	0.000	0.000	0.000
322	A	606	HOH	0	0.001	-0.007	27.317	-0.117	-0.117	0.000	0.000	0.000
323	A	607	HOH	0	0.010	0.016	11.557	-0.712	-0.712	0.000	0.000	0.000
324	A	608	HOH	0	-0.002	-0.006	76.181	-0.027	-0.027	0.000	0.000	0.000
325	A	609	HOH	0	-0.004	-0.004	45.219	0.012	0.012	0.000	0.000	0.000
326	A	610	HOH	0	-0.013	-0.012	47.930	0.053	0.053	0.000	0.000	0.000
327	A	611	HOH	0	-0.034	-0.028	55.679	0.042	0.042	0.000	0.000	0.000
328	A	612	HOH	0	-0.013	-0.021	58.405	0.020	0.020	0.000	0.000	0.000
329	A	613	HOH	0	-0.052	-0.036	51.813	-0.051	-0.051	0.000	0.000	0.000
330	A	614	HOH	0	-0.065	-0.054	72.917	0.013	0.013	0.000	0.000	0.000
331	A	615	HOH	0	-0.041	-0.035	82.334	-0.003	-0.003	0.000	0.000	0.000
332	A	616	HOH	0	0.042	0.029	18.834	-0.042	-0.042	0.000	0.000	0.000
333	A	617	HOH	0	-0.004	-0.008	40.713	0.067	0.067	0.000	0.000	0.000
334	A	618	HOH	0	-0.020	-0.018	14.291	-0.356	-0.356	0.000	0.000	0.000
335	A	619	HOH	0	-0.038	-0.029	62.777	0.034	0.034	0.000	0.000	0.000
336	A	620	HOH	0	-0.003	-0.015	83.039	0.020	0.020	0.000	0.000	0.000
337	A	621	HOH	0	-0.048	-0.039	33.926	0.040	0.040	0.000	0.000	0.000
338	A	622	HOH	0	-0.019	-0.025	34.421	-0.015	-0.015	0.000	0.000	0.000
339	A	623	HOH	0	-0.034	-0.039	72.564	0.011	0.011	0.000	0.000	0.000
340	A	624	HOH	0	-0.011	-0.043	73.130	-0.004	-0.004	0.000	0.000	0.000
341	A	625	HOH	0	-0.001	-0.004	37.275	0.005	0.005	0.000	0.000	0.000
342	A	626	HOH	0	0.001	-0.009	55.937	-0.016	-0.016	0.000	0.000	0.000
343	A	627	HOH	0	-0.024	-0.027	57.961	0.022	0.022	0.000	0.000	0.000
344	A	628	HOH	0	-0.015	-0.024	48.428	0.057	0.057	0.000	0.000	0.000
345	A	629	HOH	0	-0.027	-0.014	77.718	0.012	0.012	0.000	0.000	0.000
346	A	630	HOH	0	0.019	0.013	26.835	0.052	0.052	0.000	0.000	0.000
347	A	631	HOH	0	-0.055	-0.049	38.310	-0.014	-0.014	0.000	0.000	0.000
348	A	632	HOH	0	-0.036	-0.017	70.798	0.013	0.013	0.000	0.000	0.000
349	A	633	HOH	0	-0.023	-0.021	50.548	-0.061	-0.061	0.000	0.000	0.000
350	A	634	HOH	0	-0.057	-0.051	83.451	0.022	0.022	0.000	0.000	0.000
351	A	635	HOH	0	0.034	0.029	24.581	-0.039	-0.039	0.000	0.000	0.000
352	A	636	HOH	0	-0.018	-0.015	30.137	-0.033	-0.033	0.000	0.000	0.000
353	A	637	HOH	0	-0.036	-0.022	52.437	-0.025	-0.025	0.000	0.000	0.000
354	A	638	HOH	0	-0.038	-0.030	35.239	0.019	0.019	0.000	0.000	0.000
355	A	639	HOH	0	-0.043	-0.034	36.948	0.081	0.081	0.000	0.000	0.000
356	A	640	HOH	0	-0.002	-0.013	36.643	-0.020	-0.020	0.000	0.000	0.000
357	A	641	HOH	0	-0.015	-0.017	64.922	-0.011	-0.011	0.000	0.000	0.000
358	A	642	HOH	0	-0.002	0.001	36.733	-0.119	-0.119	0.000	0.000	0.000
359	A	643	HOH	0	-0.041	-0.027	55.292	-0.043	-0.043	0.000	0.000	0.000
360	A	644	HOH	0	-0.019	-0.018	79.030	0.000	0.000	0.000	0.000	0.000
361	A	645	HOH	0	-0.001	-0.004	73.392	-0.021	-0.021	0.000	0.000	0.000
362	A	646	HOH	0	0.014	0.007	50.595	0.066	0.066	0.000	0.000	0.000
363	A	647	HOH	0	-0.043	-0.044	43.903	0.075	0.075	0.000	0.000	0.000
364	A	648	HOH	0	-0.060	-0.046	56.362	-0.013	-0.013	0.000	0.000	0.000
365	A	649	HOH	0	0.006	-0.007	63.971	-0.028	-0.028	0.000	0.000	0.000
366	A	650	HOH	0	-0.009	-0.013	48.835	0.005	0.005	0.000	0.000	0.000
367	A	651	HOH	0	-0.027	-0.027	54.707	0.004	0.004	0.000	0.000	0.000
368	A	652	HOH	0	-0.012	-0.024	59.302	0.022	0.022	0.000	0.000	0.000
369	A	653	HOH	0	-0.005	-0.009	70.622	-0.012	-0.012	0.000	0.000	0.000
370	A	654	HOH	0	-0.001	0.000	82.535	-0.026	-0.026	0.000	0.000	0.000
371	A	655	HOH	0	-0.020	-0.029	57.144	-0.045	-0.045	0.000	0.000	0.000
372	A	656	HOH	0	-0.014	-0.029	56.618	-0.007	-0.007	0.000	0.000	0.000
373	A	657	HOH	0	-0.042	-0.032	73.530	-0.005	-0.005	0.000	0.000	0.000
374	A	658	HOH	0	-0.026	-0.021	42.705	-0.058	-0.058	0.000	0.000	0.000
375	A	659	HOH	0	0.002	0.002	60.281	0.026	0.026	0.000	0.000	0.000
376	A	660	HOH	0	-0.020	-0.019	45.286	-0.020	-0.020	0.000	0.000	0.000
377	A	661	HOH	0	-0.004	-0.013	66.693	0.037	0.037	0.000	0.000	0.000
378	A	662	HOH	0	-0.019	-0.015	48.382	0.063	0.063	0.000	0.000	0.000
379	A	663	HOH	0	-0.023	-0.017	74.144	-0.007	-0.007	0.000	0.000	0.000
380	A	664	HOH	0	0.009	-0.011	54.579	0.039	0.039	0.000	0.000	0.000
381	A	665	HOH	0	-0.010	-0.008	82.476	0.016	0.016	0.000	0.000	0.000
382	A	666	HOH	0	-0.016	-0.010	31.889	0.094	0.094	0.000	0.000	0.000
383	A	667	HOH	0	0.006	-0.005	53.966	0.012	0.012	0.000	0.000	0.000
384	A	668	HOH	0	-0.061	-0.046	33.539	0.060	0.060	0.000	0.000	0.000
385	A	669	HOH	0	0.017	0.001	62.861	-0.003	-0.003	0.000	0.000	0.000
386	A	670	HOH	0	0.026	0.019	54.683	-0.038	-0.038	0.000	0.000	0.000
387	A	671	HOH	0	-0.023	-0.018	60.010	-0.004	-0.004	0.000	0.000	0.000
388	A	672	HOH	0	-0.021	-0.024	69.717	0.014	0.014	0.000	0.000	0.000
389	A	673	HOH	0	0.002	-0.003	74.345	-0.026	-0.026	0.000	0.000	0.000
390	A	674	HOH	0	-0.017	-0.017	37.259	0.096	0.096	0.000	0.000	0.000
391	A	675	HOH	0	-0.044	-0.041	42.574	-0.089	-0.089	0.000	0.000	0.000
392	A	676	HOH	0	-0.029	-0.025	45.389	0.068	0.068	0.000	0.000	0.000
393	A	677	HOH	0	-0.013	-0.019	67.681	0.002	0.002	0.000	0.000	0.000
394	A	678	HOH	0	-0.013	-0.013	17.785	0.240	0.240	0.000	0.000	0.000
395	A	679	HOH	0	-0.035	-0.028	79.836	0.010	0.010	0.000	0.000	0.000
396	A	680	HOH	0	-0.022	-0.027	60.510	0.020	0.020	0.000	0.000	0.000
397	A	681	HOH	0	-0.017	-0.022	27.865	0.133	0.133	0.000	0.000	0.000
398	A	682	HOH	0	0.014	-0.006	37.137	-0.080	-0.080	0.000	0.000	0.000
399	A	683	HOH	0	-0.029	-0.039	24.639	0.219	0.219	0.000	0.000	0.000
400	A	684	HOH	0	0.032	0.028	60.686	-0.028	-0.028	0.000	0.000	0.000
401	A	685	HOH	0	0.008	0.006	48.676	0.007	0.007	0.000	0.000	0.000
402	A	686	HOH	0	-0.019	-0.010	81.506	0.014	0.014	0.000	0.000	0.000
403	A	687	HOH	0	-0.007	-0.011	75.664	0.015	0.015	0.000	0.000	0.000
404	A	688	HOH	0	-0.022	-0.024	48.595	0.069	0.069	0.000	0.000	0.000
405	A	689	HOH	0	0.000	0.013	35.734	-0.022	-0.022	0.000	0.000	0.000
406	A	690	HOH	0	-0.001	-0.008	66.364	-0.014	-0.014	0.000	0.000	0.000
407	A	691	HOH	0	0.001	-0.006	72.506	-0.009	-0.009	0.000	0.000	0.000
408	A	692	HOH	0	-0.019	-0.022	49.768	0.038	0.038	0.000	0.000	0.000
409	A	693	HOH	0	-0.019	-0.023	44.523	0.020	0.020	0.000	0.000	0.000
410	A	694	HOH	0	0.006	-0.011	30.338	-0.007	-0.007	0.000	0.000	0.000
411	A	695	HOH	0	0.009	-0.005	69.908	0.007	0.007	0.000	0.000	0.000
412	A	696	HOH	0	0.000	0.001	60.090	0.007	0.007	0.000	0.000	0.000
413	A	697	HOH	0	-0.024	-0.025	72.593	0.021	0.021	0.000	0.000	0.000
414	A	698	HOH	0	-0.023	-0.022	27.814	-0.140	-0.140	0.000	0.000	0.000
415	A	699	HOH	0	-0.040	-0.033	82.470	0.009	0.009	0.000	0.000	0.000
416	A	700	HOH	0	-0.003	-0.013	80.083	-0.009	-0.009	0.000	0.000	0.000
417	A	701	HOH	0	-0.009	0.001	70.578	0.015	0.015	0.000	0.000	0.000
418	A	702	HOH	0	-0.022	-0.019	56.629	0.014	0.014	0.000	0.000	0.000
419	A	703	HOH	0	-0.058	-0.045	44.391	0.005	0.005	0.000	0.000	0.000
420	A	704	HOH	0	-0.009	-0.008	65.319	0.030	0.030	0.000	0.000	0.000
421	A	705	HOH	0	-0.014	-0.017	31.644	0.025	0.025	0.000	0.000	0.000
422	A	706	HOH	0	-0.028	-0.025	38.164	0.098	0.098	0.000	0.000	0.000
423	A	707	HOH	0	0.004	-0.008	28.250	0.159	0.159	0.000	0.000	0.000
424	A	708	HOH	0	-0.064	-0.044	53.177	-0.044	-0.044	0.000	0.000	0.000
425	A	709	HOH	0	-0.011	-0.025	42.110	-0.052	-0.052	0.000	0.000	0.000
426	A	710	HOH	0	0.005	-0.011	63.731	0.029	0.029	0.000	0.000	0.000
427	A	711	HOH	0	-0.013	-0.014	65.424	0.040	0.040	0.000	0.000	0.000
428	A	712	HOH	0	-0.012	-0.019	58.825	0.041	0.041	0.000	0.000	0.000
429	A	713	HOH	0	-0.030	-0.032	59.510	-0.024	-0.024	0.000	0.000	0.000
430	A	714	HOH	0	-0.026	-0.028	66.663	-0.032	-0.032	0.000	0.000	0.000
431	A	715	HOH	0	-0.020	-0.013	48.949	0.061	0.061	0.000	0.000	0.000
432	A	716	HOH	0	0.021	0.002	29.676	0.096	0.096	0.000	0.000	0.000
433	A	717	HOH	0	-0.039	-0.026	65.884	-0.005	-0.005	0.000	0.000	0.000
434	A	718	HOH	0	0.029	0.012	71.928	-0.027	-0.027	0.000	0.000	0.000
435	A	719	HOH	0	-0.005	-0.015	39.241	0.001	0.001	0.000	0.000	0.000
436	A	720	HOH	0	-0.061	-0.046	21.193	0.169	0.169	0.000	0.000	0.000
437	A	721	HOH	0	-0.051	-0.038	24.142	0.184	0.184	0.000	0.000	0.000
438	A	722	HOH	0	0.008	-0.001	69.763	-0.017	-0.017	0.000	0.000	0.000
439	A	723	HOH	0	-0.045	-0.029	54.090	0.021	0.021	0.000	0.000	0.000
440	A	724	HOH	0	-0.033	-0.030	66.478	-0.006	-0.006	0.000	0.000	0.000
441	A	725	HOH	0	0.034	0.025	73.597	-0.001	-0.001	0.000	0.000	0.000
442	A	726	HOH	0	0.008	0.000	27.149	-0.058	-0.058	0.000	0.000	0.000
443	A	727	HOH	0	0.046	0.031	21.689	0.239	0.239	0.000	0.000	0.000
444	A	728	HOH	0	-0.029	-0.029	62.329	-0.001	-0.001	0.000	0.000	0.000
445	A	729	HOH	0	0.033	0.023	77.397	-0.025	-0.025	0.000	0.000	0.000
446	A	730	HOH	0	-0.012	-0.024	51.474	-0.043	-0.043	0.000	0.000	0.000
447	A	731	HOH	0	-0.011	-0.014	37.118	0.107	0.107	0.000	0.000	0.000
448	A	732	HOH	0	-0.026	-0.028	63.037	-0.024	-0.024	0.000	0.000	0.000
449	A	733	HOH	0	-0.004	0.004	47.470	0.071	0.071	0.000	0.000	0.000
450	A	734	HOH	0	0.014	0.004	73.548	0.005	0.005	0.000	0.000	0.000
451	A	735	HOH	0	-0.006	0.002	63.831	0.000	0.000	0.000	0.000	0.000
452	A	736	HOH	0	-0.027	-0.014	68.917	0.017	0.017	0.000	0.000	0.000
453	A	737	HOH	0	0.010	-0.003	60.411	0.036	0.036	0.000	0.000	0.000
454	A	738	HOH	0	-0.030	-0.025	59.365	0.037	0.037	0.000	0.000	0.000
455	A	739	HOH	0	-0.069	-0.047	22.676	0.184	0.184	0.000	0.000	0.000
456	A	740	HOH	0	0.008	-0.005	44.305	0.021	0.021	0.000	0.000	0.000
457	A	741	HOH	0	-0.016	-0.012	44.762	-0.051	-0.051	0.000	0.000	0.000
458	A	742	HOH	0	-0.014	-0.013	45.704	0.042	0.042	0.000	0.000	0.000
459	A	743	HOH	0	0.005	0.002	71.170	-0.028	-0.028	0.000	0.000	0.000
460	A	744	HOH	0	-0.030	-0.029	62.975	-0.023	-0.023	0.000	0.000	0.000
461	A	745	HOH	0	-0.019	-0.041	73.906	-0.010	-0.010	0.000	0.000	0.000
462	A	746	HOH	0	0.016	0.001	61.881	-0.021	-0.021	0.000	0.000	0.000
463	A	747	HOH	0	-0.029	-0.034	27.638	0.008	0.008	0.000	0.000	0.000
464	A	748	HOH	0	-0.005	-0.004	38.818	-0.099	-0.099	0.000	0.000	0.000
465	A	749	HOH	0	-0.035	-0.038	53.292	-0.024	-0.024	0.000	0.000	0.000
466	A	750	HOH	0	-0.019	-0.021	24.861	0.024	0.024	0.000	0.000	0.000
467	A	751	HOH	0	-0.002	-0.002	50.650	-0.008	-0.008	0.000	0.000	0.000
468	A	752	HOH	0	-0.018	-0.028	64.248	-0.023	-0.023	0.000	0.000	0.000
469	A	753	HOH	0	-0.024	-0.020	14.953	0.494	0.494	0.000	0.000	0.000
470	A	754	HOH	0	-0.025	-0.014	36.909	-0.004	-0.004	0.000	0.000	0.000
471	A	755	HOH	0	-0.051	-0.046	65.388	-0.013	-0.013	0.000	0.000	0.000
472	A	756	HOH	0	-0.030	-0.012	53.797	-0.054	-0.054	0.000	0.000	0.000
473	A	757	HOH	0	-0.009	-0.022	62.605	0.041	0.041	0.000	0.000	0.000
474	A	758	HOH	0	-0.014	-0.017	89.241	0.012	0.012	0.000	0.000	0.000
475	A	759	HOH	0	-0.042	-0.028	57.987	-0.028	-0.028	0.000	0.000	0.000
476	A	760	HOH	0	0.005	0.005	40.151	-0.068	-0.068	0.000	0.000	0.000
477	A	761	HOH	0	0.013	0.012	67.938	0.031	0.031	0.000	0.000	0.000
478	A	762	HOH	0	-0.050	-0.039	43.126	0.027	0.027	0.000	0.000	0.000
479	A	763	HOH	0	-0.040	-0.023	62.301	-0.007	-0.007	0.000	0.000	0.000
480	A	764	HOH	0	-0.047	-0.042	54.194	-0.002	-0.002	0.000	0.000	0.000
481	A	765	HOH	0	-0.025	-0.025	58.152	-0.044	-0.044	0.000	0.000	0.000
482	A	766	HOH	0	0.003	-0.007	44.574	-0.068	-0.068	0.000	0.000	0.000
483	A	767	HOH	0	-0.019	-0.025	60.036	0.020	0.020	0.000	0.000	0.000
484	A	768	HOH	0	-0.041	-0.031	82.130	0.008	0.008	0.000	0.000	0.000
485	A	769	HOH	0	-0.019	-0.022	42.266	0.047	0.047	0.000	0.000	0.000
486	A	770	HOH	0	-0.006	-0.020	34.053	0.130	0.130	0.000	0.000	0.000
487	A	771	HOH	0	-0.027	-0.022	12.858	-0.623	-0.623	0.000	0.000	0.000
488	A	772	HOH	0	-0.035	-0.020	51.801	0.007	0.007	0.000	0.000	0.000
489	A	773	HOH	0	-0.003	-0.003	75.543	0.016	0.016	0.000	0.000	0.000
490	A	774	HOH	0	-0.040	-0.024	84.957	0.014	0.014	0.000	0.000	0.000
491	A	775	HOH	0	0.012	0.000	85.611	0.002	0.002	0.000	0.000	0.000
492	A	776	HOH	0	-0.007	-0.005	53.361	-0.029	-0.029	0.000	0.000	0.000
493	A	777	HOH	0	0.012	0.001	44.431	-0.023	-0.023	0.000	0.000	0.000
494	A	778	HOH	0	-0.003	0.005	67.573	-0.040	-0.040	0.000	0.000	0.000
495	A	779	HOH	0	-0.043	-0.036	42.266	-0.073	-0.073	0.000	0.000	0.000
496	A	780	HOH	0	0.022	0.004	71.955	-0.001	-0.001	0.000	0.000	0.000
497	A	781	HOH	0	0.032	0.016	71.856	-0.015	-0.015	0.000	0.000	0.000
498	A	782	HOH	0	-0.021	-0.021	49.850	0.060	0.060	0.000	0.000	0.000
499	A	783	HOH	0	0.000	-0.009	67.694	0.030	0.030	0.000	0.000	0.000
500	A	784	HOH	0	0.000	-0.007	70.775	-0.012	-0.012	0.000	0.000	0.000
501	A	785	HOH	0	-0.015	-0.013	30.006	0.106	0.106	0.000	0.000	0.000
502	A	786	HOH	0	-0.002	-0.005	34.772	-0.071	-0.071	0.000	0.000	0.000
503	A	787	HOH	0	0.034	0.019	17.998	-0.067	-0.067	0.000	0.000	0.000
504	A	788	HOH	0	-0.020	-0.018	24.343	-0.124	-0.124	0.000	0.000	0.000
505	A	789	HOH	0	0.007	-0.023	65.157	0.013	0.013	0.000	0.000	0.000
506	A	790	HOH	0	-0.007	-0.018	36.398	-0.040	-0.040	0.000	0.000	0.000
507	A	791	HOH	0	-0.010	-0.024	39.290	0.006	0.006	0.000	0.000	0.000
508	A	792	HOH	0	0.023	0.015	57.275	0.021	0.021	0.000	0.000	0.000
509	A	793	HOH	0	0.023	0.004	52.925	0.003	0.003	0.000	0.000	0.000
510	A	794	HOH	0	0.041	0.028	90.104	-0.021	-0.021	0.000	0.000	0.000
511	A	795	HOH	0	-0.016	-0.014	24.862	-0.203	-0.203	0.000	0.000	0.000
512	A	796	HOH	0	-0.034	-0.029	32.186	0.027	0.027	0.000	0.000	0.000
513	A	797	HOH	0	-0.037	-0.044	42.689	-0.068	-0.068	0.000	0.000	0.000
514	A	798	HOH	0	0.030	0.017	62.871	-0.032	-0.032	0.000	0.000	0.000
515	A	799	HOH	0	-0.003	-0.010	66.561	-0.022	-0.022	0.000	0.000	0.000
516	A	800	HOH	0	-0.040	-0.040	22.914	-0.224	-0.224	0.000	0.000	0.000
517	A	801	HOH	0	0.002	-0.004	56.343	0.048	0.048	0.000	0.000	0.000
518	A	802	HOH	0	0.042	0.028	80.422	-0.002	-0.002	0.000	0.000	0.000
519	A	803	HOH	0	-0.015	-0.004	35.899	-0.127	-0.127	0.000	0.000	0.000
520	A	804	HOH	0	0.003	-0.001	27.112	0.009	0.009	0.000	0.000	0.000
521	A	805	HOH	0	-0.048	-0.032	31.940	-0.125	-0.125	0.000	0.000	0.000
522	A	806	HOH	0	-0.044	-0.039	67.317	0.028	0.028	0.000	0.000	0.000
523	A	807	HOH	0	-0.010	-0.013	28.286	-0.065	-0.065	0.000	0.000	0.000
524	A	808	HOH	0	0.016	0.012	54.888	0.023	0.023	0.000	0.000	0.000
525	A	809	HOH	0	-0.036	-0.034	41.181	0.068	0.068	0.000	0.000	0.000
526	A	810	HOH	0	0.002	-0.018	30.235	-0.058	-0.058	0.000	0.000	0.000
527	A	811	HOH	0	-0.029	-0.021	30.230	0.070	0.070	0.000	0.000	0.000
528	A	812	HOH	0	-0.002	-0.018	5.708	0.205	0.205	0.000	0.000	0.000
529	A	813	HOH	0	-0.012	-0.002	55.437	0.031	0.031	0.000	0.000	0.000
530	A	814	HOH	0	-0.009	-0.015	47.941	-0.028	-0.028	0.000	0.000	0.000
531	A	815	HOH	0	-0.028	-0.037	58.188	0.022	0.022	0.000	0.000	0.000
532	A	816	HOH	0	-0.020	-0.026	54.997	-0.036	-0.036	0.000	0.000	0.000
533	A	817	HOH	0	0.020	0.007	31.523	0.122	0.122	0.000	0.000	0.000
534	A	818	HOH	0	0.036	0.020	78.831	-0.024	-0.024	0.000	0.000	0.000
535	A	819	HOH	0	-0.035	-0.036	32.005	-0.004	-0.004	0.000	0.000	0.000
536	A	820	HOH	0	0.029	0.019	70.304	-0.011	-0.011	0.000	0.000	0.000
537	A	821	HOH	0	0.007	-0.004	51.201	-0.013	-0.013	0.000	0.000	0.000
538	A	822	HOH	0	0.008	-0.002	27.143	-0.192	-0.192	0.000	0.000	0.000
539	A	823	HOH	0	-0.018	-0.015	52.171	-0.019	-0.019	0.000	0.000	0.000
540	A	824	HOH	0	-0.027	-0.026	34.009	-0.026	-0.026	0.000	0.000	0.000
541	A	825	HOH	0	-0.003	-0.020	43.624	0.070	0.070	0.000	0.000	0.000
542	A	826	HOH	0	-0.028	-0.033	45.436	0.061	0.061	0.000	0.000	0.000
543	A	827	HOH	0	-0.012	-0.019	51.824	-0.036	-0.036	0.000	0.000	0.000
544	A	828	HOH	0	-0.034	-0.025	37.541	0.096	0.096	0.000	0.000	0.000
545	A	829	HOH	0	0.026	0.017	83.626	0.000	0.000	0.000	0.000	0.000
546	A	830	HOH	0	0.030	0.019	69.582	0.021	0.021	0.000	0.000	0.000
547	A	831	HOH	0	0.013	0.001	36.701	-0.057	-0.057	0.000	0.000	0.000
548	A	832	HOH	0	-0.018	-0.018	74.059	-0.003	-0.003	0.000	0.000	0.000
549	A	833	HOH	0	-0.053	-0.039	41.814	0.016	0.016	0.000	0.000	0.000
550	A	834	HOH	0	0.001	0.000	60.778	0.007	0.007	0.000	0.000	0.000
551	A	835	HOH	0	-0.013	-0.018	61.314	-0.038	-0.038	0.000	0.000	0.000
552	A	836	HOH	0	0.004	0.000	61.661	-0.034	-0.034	0.000	0.000	0.000
553	A	837	HOH	0	0.033	0.021	76.229	-0.007	-0.007	0.000	0.000	0.000
554	A	838	HOH	0	-0.006	-0.011	61.955	-0.031	-0.031	0.000	0.000	0.000
555	A	839	HOH	0	0.028	0.019	63.967	-0.006	-0.006	0.000	0.000	0.000
556	A	840	HOH	0	0.016	0.001	52.867	0.028	0.028	0.000	0.000	0.000
557	A	841	HOH	0	0.000	-0.006	57.182	0.033	0.033	0.000	0.000	0.000
558	A	842	HOH	0	-0.002	-0.018	55.007	-0.038	-0.038	0.000	0.000	0.000
559	A	843	HOH	0	-0.001	-0.010	70.509	-0.015	-0.015	0.000	0.000	0.000
560	A	844	HOH	0	-0.018	-0.019	31.219	0.106	0.106	0.000	0.000	0.000
561	A	845	HOH	0	-0.045	-0.035	38.884	-0.023	-0.023	0.000	0.000	0.000
562	A	846	HOH	0	0.002	-0.008	30.480	-0.107	-0.107	0.000	0.000	0.000
563	A	847	HOH	0	0.024	0.018	21.919	-0.096	-0.096	0.000	0.000	0.000
564	A	848	HOH	0	0.014	0.014	75.416	-0.022	-0.022	0.000	0.000	0.000
565	A	849	HOH	0	-0.016	-0.013	41.517	0.062	0.062	0.000	0.000	0.000
566	A	850	HOH	0	-0.023	-0.009	33.164	-0.019	-0.019	0.000	0.000	0.000
567	A	851	HOH	0	-0.009	-0.016	43.677	0.041	0.041	0.000	0.000	0.000
568	A	852	HOH	0	0.004	-0.010	40.447	0.039	0.039	0.000	0.000	0.000
569	A	853	HOH	0	-0.007	-0.009	77.319	0.008	0.008	0.000	0.000	0.000
570	A	854	HOH	0	0.008	0.001	58.513	-0.032	-0.032	0.000	0.000	0.000
571	A	855	HOH	0	0.003	-0.001	80.975	0.018	0.018	0.000	0.000	0.000
572	A	856	HOH	0	0.051	0.020	50.909	-0.035	-0.035	0.000	0.000	0.000
573	A	857	HOH	0	0.002	-0.004	72.707	-0.004	-0.004	0.000	0.000	0.000
574	A	858	HOH	0	-0.024	-0.015	55.461	0.041	0.041	0.000	0.000	0.000
575	A	859	HOH	0	-0.021	-0.017	57.532	-0.040	-0.040	0.000	0.000	0.000
576	A	860	HOH	0	0.033	0.021	71.749	-0.011	-0.011	0.000	0.000	0.000
577	A	861	HOH	0	0.029	0.018	15.494	-0.146	-0.146	0.000	0.000	0.000
578	A	862	HOH	0	0.015	0.003	11.879	-0.544	-0.544	0.000	0.000	0.000
579	A	863	HOH	0	0.002	-0.014	69.171	-0.033	-0.033	0.000	0.000	0.000
580	A	864	HOH	0	0.017	0.009	55.790	0.023	0.023	0.000	0.000	0.000
581	A	865	HOH	0	0.002	0.000	58.943	0.029	0.029	0.000	0.000	0.000
582	A	866	HOH	0	0.041	0.032	73.462	-0.023	-0.023	0.000	0.000	0.000
583	A	867	HOH	0	-0.028	-0.021	64.400	0.017	0.017	0.000	0.000	0.000
584	A	868	HOH	0	-0.035	-0.026	35.154	0.097	0.097	0.000	0.000	0.000
585	A	869	HOH	0	0.003	-0.005	67.432	0.015	0.015	0.000	0.000	0.000
586	A	870	HOH	0	0.004	-0.006	69.636	0.022	0.022	0.000	0.000	0.000
587	A	871	HOH	0	-0.004	0.001	32.876	0.121	0.121	0.000	0.000	0.000
588	A	872	HOH	0	-0.021	-0.022	73.575	0.019	0.019	0.000	0.000	0.000
589	A	873	HOH	0	0.016	0.010	27.872	-0.070	-0.070	0.000	0.000	0.000
590	A	874	HOH	0	0.014	0.014	65.932	-0.027	-0.027	0.000	0.000	0.000
591	A	875	HOH	0	-0.036	-0.028	69.261	-0.010	-0.010	0.000	0.000	0.000
592	A	876	HOH	0	0.015	-0.001	52.658	-0.026	-0.026	0.000	0.000	0.000
593	A	877	HOH	0	0.014	-0.003	63.664	-0.016	-0.016	0.000	0.000	0.000
594	A	878	HOH	0	0.001	-0.010	75.416	0.003	0.003	0.000	0.000	0.000
595	A	879	HOH	0	-0.050	-0.042	61.055	0.033	0.033	0.000	0.000	0.000
596	A	880	HOH	0	0.002	0.000	71.283	-0.020	-0.020	0.000	0.000	0.000
597	A	881	HOH	0	0.006	-0.007	18.782	0.286	0.286	0.000	0.000	0.000
598	A	882	HOH	0	-0.005	-0.002	36.135	-0.013	-0.013	0.000	0.000	0.000
599	A	883	HOH	0	-0.023	-0.018	79.244	-0.014	-0.014	0.000	0.000	0.000
600	A	884	HOH	0	0.007	0.001	82.811	0.006	0.006	0.000	0.000	0.000
601	A	885	HOH	0	-0.002	-0.004	45.879	-0.041	-0.041	0.000	0.000	0.000
602	A	886	HOH	0	0.003	-0.009	73.365	-0.022	-0.022	0.000	0.000	0.000
603	A	887	HOH	0	0.004	0.002	47.272	-0.023	-0.023	0.000	0.000	0.000
604	A	888	HOH	0	0.025	0.010	63.389	-0.040	-0.040	0.000	0.000	0.000
605	A	889	HOH	0	0.012	0.008	55.043	0.038	0.038	0.000	0.000	0.000
606	A	890	HOH	0	0.043	0.029	32.123	-0.050	-0.050	0.000	0.000	0.000
607	A	891	HOH	0	0.031	0.028	72.605	-0.030	-0.030	0.000	0.000	0.000
608	A	892	HOH	0	0.018	0.007	60.340	0.031	0.031	0.000	0.000	0.000
609	A	893	HOH	0	-0.042	-0.030	67.867	-0.022	-0.022	0.000	0.000	0.000
610	A	894	HOH	0	-0.020	-0.006	36.330	0.108	0.108	0.000	0.000	0.000
611	A	895	HOH	0	0.003	0.006	69.085	0.002	0.002	0.000	0.000	0.000
612	A	896	HOH	0	0.011	0.010	77.131	-0.018	-0.018	0.000	0.000	0.000
613	A	897	HOH	0	0.008	-0.008	62.413	-0.042	-0.042	0.000	0.000	0.000
614	A	898	HOH	0	-0.020	-0.019	70.250	0.004	0.004	0.000	0.000	0.000
615	A	899	HOH	0	0.034	0.027	62.300	0.016	0.016	0.000	0.000	0.000
616	A	900	HOH	0	-0.038	-0.027	80.296	0.004	0.004	0.000	0.000	0.000
617	A	901	HOH	0	0.036	0.023	49.864	0.021	0.021	0.000	0.000	0.000
618	A	902	HOH	0	0.002	-0.004	65.698	-0.039	-0.039	0.000	0.000	0.000
619	A	903	HOH	0	0.025	0.008	62.080	0.020	0.020	0.000	0.000	0.000
620	A	904	HOH	0	-0.011	-0.016	58.692	0.047	0.047	0.000	0.000	0.000
621	A	905	HOH	0	0.003	0.005	62.904	-0.015	-0.015	0.000	0.000	0.000
622	A	906	HOH	0	-0.020	-0.014	40.352	-0.082	-0.082	0.000	0.000	0.000
623	A	907	HOH	0	-0.066	-0.040	49.840	0.020	0.020	0.000	0.000	0.000
624	A	908	HOH	0	0.030	0.010	35.254	0.043	0.043	0.000	0.000	0.000
625	A	909	HOH	0	-0.013	-0.018	38.927	0.077	0.077	0.000	0.000	0.000
626	A	910	HOH	0	0.018	0.007	67.794	-0.025	-0.025	0.000	0.000	0.000
627	A	911	HOH	0	0.022	0.023	60.179	-0.042	-0.042	0.000	0.000	0.000
628	A	912	HOH	0	-0.026	-0.017	65.229	0.032	0.032	0.000	0.000	0.000
629	A	913	HOH	0	-0.039	-0.039	85.055	0.022	0.022	0.000	0.000	0.000
630	A	914	HOH	0	0.004	-0.002	40.048	0.091	0.091	0.000	0.000	0.000
631	A	915	HOH	0	-0.021	-0.022	50.880	0.025	0.025	0.000	0.000	0.000
632	A	916	HOH	0	0.011	0.005	69.692	-0.020	-0.020	0.000	0.000	0.000
633	A	917	HOH	0	-0.009	-0.018	21.692	0.065	0.065	0.000	0.000	0.000
634	A	918	HOH	0	0.002	-0.001	38.293	-0.052	-0.052	0.000	0.000	0.000
635	A	919	HOH	0	0.004	0.001	84.027	0.016	0.016	0.000	0.000	0.000
636	A	920	HOH	0	-0.004	-0.014	39.601	0.099	0.099	0.000	0.000	0.000
637	A	921	HOH	0	0.015	0.008	61.553	0.002	0.002	0.000	0.000	0.000
638	A	922	HOH	0	0.003	-0.002	65.739	-0.034	-0.034	0.000	0.000	0.000
639	A	923	HOH	0	-0.006	-0.016	64.590	-0.004	-0.004	0.000	0.000	0.000
640	A	924	HOH	0	-0.003	-0.002	19.873	0.299	0.299	0.000	0.000	0.000
641	A	925	HOH	0	0.019	0.000	50.735	0.007	0.007	0.000	0.000	0.000
642	A	926	HOH	0	-0.023	-0.020	46.362	0.030	0.030	0.000	0.000	0.000
643	A	927	HOH	0	-0.011	-0.012	51.009	-0.036	-0.036	0.000	0.000	0.000
644	A	928	HOH	0	-0.026	-0.023	79.545	-0.001	-0.001	0.000	0.000	0.000
645	A	929	HOH	0	0.044	0.023	47.670	0.023	0.023	0.000	0.000	0.000
646	A	930	HOH	0	-0.010	-0.007	58.660	0.031	0.031	0.000	0.000	0.000
647	A	931	HOH	0	0.020	0.015	28.366	-0.102	-0.102	0.000	0.000	0.000
648	A	932	HOH	0	-0.008	-0.013	39.814	-0.043	-0.043	0.000	0.000	0.000
649	A	933	HOH	0	-0.021	-0.019	60.546	-0.014	-0.014	0.000	0.000	0.000
650	A	934	HOH	0	-0.015	-0.017	60.399	-0.003	-0.003	0.000	0.000	0.000
651	A	935	HOH	0	0.004	-0.001	49.747	-0.058	-0.058	0.000	0.000	0.000
652	A	936	HOH	0	0.033	0.026	47.193	-0.052	-0.052	0.000	0.000	0.000
653	A	937	HOH	0	0.041	0.039	68.637	0.029	0.029	0.000	0.000	0.000
654	A	938	HOH	0	-0.035	-0.026	45.227	-0.006	-0.006	0.000	0.000	0.000
655	A	939	HOH	0	-0.031	-0.027	73.271	0.001	0.001	0.000	0.000	0.000
656	A	940	HOH	0	0.000	-0.007	71.619	-0.022	-0.022	0.000	0.000	0.000
657	A	941	HOH	0	-0.025	-0.026	34.762	-0.119	-0.119	0.000	0.000	0.000
658	A	942	HOH	0	-0.003	-0.003	42.165	0.048	0.048	0.000	0.000	0.000
659	A	943	HOH	0	-0.001	-0.010	37.496	-0.043	-0.043	0.000	0.000	0.000
660	A	944	HOH	0	-0.030	-0.028	48.790	-0.034	-0.034	0.000	0.000	0.000
661	A	945	HOH	0	-0.001	0.005	65.189	0.027	0.027	0.000	0.000	0.000
662	A	946	HOH	0	0.041	0.022	68.497	-0.005	-0.005	0.000	0.000	0.000
663	A	947	HOH	0	0.009	0.000	39.824	0.083	0.083	0.000	0.000	0.000
664	A	948	HOH	0	-0.010	-0.001	73.531	0.003	0.003	0.000	0.000	0.000
665	A	949	HOH	0	-0.018	-0.012	44.981	0.024	0.024	0.000	0.000	0.000
666	A	950	HOH	0	-0.029	-0.018	57.104	0.015	0.015	0.000	0.000	0.000
667	A	951	HOH	0	-0.049	-0.036	80.263	-0.010	-0.010	0.000	0.000	0.000
668	A	952	HOH	0	-0.009	-0.003	53.129	-0.041	-0.041	0.000	0.000	0.000
669	A	953	HOH	0	-0.025	-0.020	42.977	-0.071	-0.071	0.000	0.000	0.000
670	A	954	HOH	0	-0.055	-0.045	53.400	-0.035	-0.035	0.000	0.000	0.000
671	A	955	HOH	0	0.005	0.003	70.276	0.020	0.020	0.000	0.000	0.000
672	A	956	HOH	0	-0.004	-0.005	74.272	0.005	0.005	0.000	0.000	0.000
673	A	957	HOH	0	-0.025	-0.019	22.413	-0.156	-0.156	0.000	0.000	0.000
674	A	958	HOH	0	0.000	0.003	60.303	-0.027	-0.027	0.000	0.000	0.000
675	A	959	HOH	0	0.017	-0.004	44.516	-0.031	-0.031	0.000	0.000	0.000
676	A	960	HOH	0	0.003	0.007	40.896	0.033	0.033	0.000	0.000	0.000
677	A	961	HOH	0	-0.023	-0.022	36.753	0.099	0.099	0.000	0.000	0.000
678	A	962	HOH	0	0.034	0.027	50.798	0.027	0.027	0.000	0.000	0.000
679	A	963	HOH	0	-0.020	-0.022	86.718	0.000	0.000	0.000	0.000	0.000
680	A	964	HOH	0	0.057	0.043	69.685	-0.005	-0.005	0.000	0.000	0.000
681	A	965	HOH	0	-0.012	-0.006	70.212	0.000	0.000	0.000	0.000	0.000
682	A	966	HOH	0	-0.031	-0.028	77.230	0.002	0.002	0.000	0.000	0.000
683	A	967	HOH	0	0.026	0.025	69.024	0.018	0.018	0.000	0.000	0.000
684	A	968	HOH	0	0.016	-0.007	48.717	-0.038	-0.038	0.000	0.000	0.000
685	A	969	HOH	0	0.025	-0.001	78.092	-0.009	-0.009	0.000	0.000	0.000
686	A	970	HOH	0	0.005	-0.002	51.593	-0.055	-0.055	0.000	0.000	0.000
687	A	971	HOH	0	-0.007	-0.006	68.799	-0.001	-0.001	0.000	0.000	0.000
688	A	972	HOH	0	0.013	0.005	41.572	-0.037	-0.037	0.000	0.000	0.000
689	A	973	HOH	0	0.006	-0.002	73.575	-0.030	-0.030	0.000	0.000	0.000
690	A	974	HOH	0	0.039	0.033	53.121	-0.045	-0.045	0.000	0.000	0.000
691	A	975	HOH	0	-0.003	-0.009	37.896	-0.098	-0.098	0.000	0.000	0.000
692	A	976	HOH	0	-0.020	-0.018	70.403	0.015	0.015	0.000	0.000	0.000
693	A	977	HOH	0	-0.032	-0.027	47.643	-0.062	-0.062	0.000	0.000	0.000
694	A	978	HOH	0	-0.045	-0.031	43.437	0.074	0.074	0.000	0.000	0.000
695	A	979	HOH	0	-0.030	-0.027	70.231	0.016	0.016	0.000	0.000	0.000
696	A	980	HOH	0	-0.030	-0.025	57.971	-0.023	-0.023	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA )