FMO DATABASE

FMODB ID: LL369

Calculation Name: 6WEY-A-Xray117

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 6WEY

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-05-11

Reference: A. Yamamoto, K. Kato, Y. Handa, Y. Kawashima, K. Fukuzawa et. Al., FMO Calculation for SARS Cov-2 related proteins. To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	491
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2774593.368102
FMO2-HF: Nuclear repulsion	2685679.083931
FMO2-HF: Total energy	-88914.284171
FMO2-MP2: Total energy	-89164.554693

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:206:GLY )

Summations of interaction energy for fragment #1(A:206:GLY )

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.
-29.923	-26.777	5.762	-5.034	-3.872	-0.059

Interaction energy analysis for fragmet #1(A:206:GLY )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.849 / q_NPA : 0.891

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	208	ASN	0	0.015	0.017	3.776	-0.578	0.301	-0.009	-0.353	-0.516	-0.001
4	A	209	SER	0	-0.017	0.016	3.379	6.335	6.605	0.002	-0.069	-0.203	0.000
5	A	210	PHE	0	0.035	0.017	5.374	3.227	3.281	-0.001	-0.004	-0.049	0.000
6	A	211	SER	0	0.011	0.014	8.854	1.133	1.133	0.000	0.000	0.000	0.000
7	A	212	GLY	0	0.016	0.019	11.020	0.339	0.339	0.000	0.000	0.000	0.000
8	A	213	TYR	0	-0.050	-0.017	12.078	1.398	1.398	0.000	0.000	0.000	0.000
9	A	214	LEU	0	0.008	0.033	16.312	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	215	LYS	1	0.878	0.936	18.994	15.661	15.661	0.000	0.000	0.000	0.000
11	A	216	LEU	0	0.001	0.040	20.299	0.634	0.634	0.000	0.000	0.000	0.000
12	A	217	THR	0	0.042	0.022	22.683	0.483	0.483	0.000	0.000	0.000	0.000
13	A	218	ASP	-1	-0.786	-0.837	20.739	-16.202	-16.202	0.000	0.000	0.000	0.000
14	A	219	ASN	0	-0.017	0.026	19.524	-0.182	-0.182	0.000	0.000	0.000	0.000
15	A	220	VAL	0	0.029	0.019	19.435	-0.764	-0.764	0.000	0.000	0.000	0.000
16	A	221	TYR	0	-0.015	-0.003	16.667	0.082	0.082	0.000	0.000	0.000	0.000
17	A	222	ILE	0	0.016	0.002	18.661	-0.032	-0.032	0.000	0.000	0.000	0.000
18	A	223	LYS	1	0.783	0.883	12.634	23.469	23.469	0.000	0.000	0.000	0.000
19	A	224	ASN	0	-0.017	0.019	18.761	0.651	0.651	0.000	0.000	0.000	0.000
20	A	225	ALA	0	0.028	0.011	16.659	-0.598	-0.598	0.000	0.000	0.000	0.000
21	A	226	ASP	-1	-0.719	-0.787	18.239	-15.614	-15.614	0.000	0.000	0.000	0.000
22	A	227	ILE	0	0.044	0.008	16.531	-1.256	-1.256	0.000	0.000	0.000	0.000
23	A	228	VAL	0	0.009	0.003	15.263	-1.397	-1.397	0.000	0.000	0.000	0.000
24	A	229	GLU	-1	-0.820	-0.868	14.303	-21.032	-21.032	0.000	0.000	0.000	0.000
25	A	230	GLU	-1	-0.683	-0.776	12.162	-27.721	-27.721	0.000	0.000	0.000	0.000
26	A	231	ALA	0	0.015	0.007	10.696	-2.985	-2.985	0.000	0.000	0.000	0.000
27	A	232	LYS	1	0.805	0.900	9.657	16.391	16.391	0.000	0.000	0.000	0.000
28	A	233	LYS	1	0.845	0.942	8.171	19.321	19.321	0.000	0.000	0.000	0.000
29	A	234	VAL	0	0.002	0.026	6.230	-8.203	-8.203	0.000	0.000	0.000	0.000
30	A	235	LYS	1	0.843	0.958	3.738	47.360	47.514	0.000	-0.090	-0.063	0.000
31	A	236	PRO	0	0.041	0.023	6.571	-4.438	-4.438	0.000	0.000	0.000	0.000
32	A	237	THR	0	0.031	-0.007	8.195	0.458	0.458	0.000	0.000	0.000	0.000
33	A	238	VAL	0	0.020	0.022	10.220	1.922	1.922	0.000	0.000	0.000	0.000
34	A	239	VAL	0	-0.032	-0.005	13.616	-0.534	-0.534	0.000	0.000	0.000	0.000
35	A	240	VAL	0	0.044	0.019	15.275	0.815	0.815	0.000	0.000	0.000	0.000
36	A	241	ASN	0	-0.028	-0.031	18.964	-0.027	-0.027	0.000	0.000	0.000	0.000
37	A	242	ALA	0	-0.016	0.006	21.649	0.334	0.334	0.000	0.000	0.000	0.000
38	A	243	ALA	0	0.036	0.041	25.060	0.323	0.323	0.000	0.000	0.000	0.000
39	A	244	ASN	0	-0.009	-0.020	26.866	0.192	0.192	0.000	0.000	0.000	0.000
40	A	245	VAL	0	0.028	0.012	29.922	-0.234	-0.234	0.000	0.000	0.000	0.000
41	A	246	TYR	0	0.003	0.005	32.012	0.002	0.002	0.000	0.000	0.000	0.000
42	A	247	LEU	0	-0.011	0.014	26.093	-0.081	-0.081	0.000	0.000	0.000	0.000
43	A	248	LYS	1	0.926	0.987	28.660	9.166	9.166	0.000	0.000	0.000	0.000
44	A	249	HIS	0	0.054	0.027	25.180	0.132	0.132	0.000	0.000	0.000	0.000
45	A	250	GLY	0	0.052	0.042	27.745	-0.115	-0.115	0.000	0.000	0.000	0.000
46	A	251	GLY	0	0.029	0.023	28.960	0.165	0.165	0.000	0.000	0.000	0.000
47	A	252	GLY	0	0.081	0.031	27.106	-0.218	-0.218	0.000	0.000	0.000	0.000
48	A	253	VAL	0	-0.012	0.001	21.048	-0.235	-0.235	0.000	0.000	0.000	0.000
49	A	254	ALA	0	0.016	0.022	22.604	-0.512	-0.512	0.000	0.000	0.000	0.000
50	A	255	GLY	0	-0.021	-0.012	23.962	-0.201	-0.201	0.000	0.000	0.000	0.000
51	A	256	ALA	0	-0.017	0.001	21.845	-0.099	-0.099	0.000	0.000	0.000	0.000
52	A	257	LEU	0	0.031	0.014	17.481	-0.604	-0.604	0.000	0.000	0.000	0.000
53	A	258	ASN	0	0.033	-0.002	19.985	-0.676	-0.676	0.000	0.000	0.000	0.000
54	A	259	LYS	1	0.936	0.990	22.324	12.375	12.375	0.000	0.000	0.000	0.000
55	A	260	ALA	0	0.001	0.022	17.481	-0.032	-0.032	0.000	0.000	0.000	0.000
56	A	261	THR	0	-0.008	0.019	17.572	-0.679	-0.679	0.000	0.000	0.000	0.000
57	A	262	ASN	0	-0.021	-0.011	19.519	0.512	0.512	0.000	0.000	0.000	0.000
58	A	263	ASN	0	0.049	0.037	22.678	0.426	0.426	0.000	0.000	0.000	0.000
59	A	264	ALA	0	0.028	0.029	20.623	0.349	0.349	0.000	0.000	0.000	0.000
60	A	265	MET	0	0.010	0.024	19.252	0.385	0.385	0.000	0.000	0.000	0.000
61	A	266	GLN	0	-0.035	-0.020	22.328	0.258	0.258	0.000	0.000	0.000	0.000
62	A	267	VAL	0	-0.017	0.004	25.663	0.371	0.371	0.000	0.000	0.000	0.000
63	A	268	GLU	-1	-0.721	-0.819	20.858	-15.073	-15.073	0.000	0.000	0.000	0.000
64	A	269	SER	0	0.002	-0.003	24.503	0.161	0.161	0.000	0.000	0.000	0.000
65	A	270	ASP	-1	-0.712	-0.786	26.448	-10.107	-10.107	0.000	0.000	0.000	0.000
66	A	271	ASP	-1	-0.735	-0.767	27.625	-10.570	-10.570	0.000	0.000	0.000	0.000
67	A	272	TYR	0	0.032	0.037	26.313	0.140	0.140	0.000	0.000	0.000	0.000
68	A	273	ILE	0	-0.040	-0.012	28.408	0.301	0.301	0.000	0.000	0.000	0.000
69	A	274	ALA	0	-0.010	-0.001	31.568	0.303	0.303	0.000	0.000	0.000	0.000
70	A	275	THR	0	0.000	0.007	30.384	0.172	0.172	0.000	0.000	0.000	0.000
71	A	276	ASN	0	-0.006	0.044	28.929	0.092	0.092	0.000	0.000	0.000	0.000
72	A	277	GLY	0	0.070	0.058	32.375	0.177	0.177	0.000	0.000	0.000	0.000
73	A	278	PRO	0	-0.049	-0.013	32.473	-0.374	-0.374	0.000	0.000	0.000	0.000
74	A	279	LEU	0	0.021	0.030	27.328	0.095	0.095	0.000	0.000	0.000	0.000
75	A	280	LYS	1	0.951	0.991	31.998	9.071	9.071	0.000	0.000	0.000	0.000
76	A	281	VAL	0	-0.014	-0.008	32.046	-0.339	-0.339	0.000	0.000	0.000	0.000
77	A	282	GLY	0	0.045	0.042	30.896	0.281	0.281	0.000	0.000	0.000	0.000
78	A	283	GLY	0	0.007	0.040	29.495	-0.181	-0.181	0.000	0.000	0.000	0.000
79	A	284	SER	0	-0.063	-0.040	24.248	-0.427	-0.427	0.000	0.000	0.000	0.000
80	A	285	CYS	0	-0.042	0.016	24.635	0.264	0.264	0.000	0.000	0.000	0.000
81	A	286	VAL	0	0.008	0.012	18.502	-0.508	-0.508	0.000	0.000	0.000	0.000
82	A	287	LEU	0	0.008	0.023	20.060	0.489	0.489	0.000	0.000	0.000	0.000
83	A	288	SER	0	0.058	0.004	16.633	-1.572	-1.572	0.000	0.000	0.000	0.000
84	A	289	GLY	0	-0.010	0.010	14.432	0.734	0.734	0.000	0.000	0.000	0.000
85	A	290	HIS	0	0.008	0.021	14.794	-0.795	-0.795	0.000	0.000	0.000	0.000
86	A	291	ASN	0	0.014	-0.004	12.885	-1.073	-1.073	0.000	0.000	0.000	0.000
87	A	292	LEU	0	0.005	0.010	11.837	-2.205	-2.205	0.000	0.000	0.000	0.000
88	A	293	ALA	0	-0.002	0.004	10.453	-2.031	-2.031	0.000	0.000	0.000	0.000
89	A	294	LYS	1	0.857	0.960	8.758	30.411	30.411	0.000	0.000	0.000	0.000
90	A	295	HIS	0	0.045	0.036	11.459	0.849	0.849	0.000	0.000	0.000	0.000
91	A	296	CYS	0	-0.037	-0.003	14.734	-0.926	-0.926	0.000	0.000	0.000	0.000
92	A	297	LEU	0	-0.011	0.017	17.495	0.739	0.739	0.000	0.000	0.000	0.000
93	A	298	HIS	0	0.029	-0.011	19.929	0.378	0.378	0.000	0.000	0.000	0.000
94	A	299	VAL	0	0.037	0.016	22.642	0.403	0.403	0.000	0.000	0.000	0.000
95	A	300	VAL	0	-0.031	0.020	25.243	0.019	0.019	0.000	0.000	0.000	0.000
96	A	301	GLY	0	0.052	0.023	28.852	0.188	0.188	0.000	0.000	0.000	0.000
97	A	302	PRO	0	-0.012	0.003	30.156	0.120	0.120	0.000	0.000	0.000	0.000
98	A	303	ASN	0	0.014	0.024	33.502	-0.034	-0.034	0.000	0.000	0.000	0.000
99	A	304	VAL	0	0.028	0.019	35.204	0.265	0.265	0.000	0.000	0.000	0.000
100	A	305	ASN	0	-0.006	0.012	36.614	0.402	0.402	0.000	0.000	0.000	0.000
101	A	306	LYS	1	0.864	0.949	38.104	8.356	8.356	0.000	0.000	0.000	0.000
102	A	307	GLY	0	0.087	0.075	40.217	0.144	0.144	0.000	0.000	0.000	0.000
103	A	308	GLU	-1	-0.754	-0.789	35.503	-9.081	-9.081	0.000	0.000	0.000	0.000
104	A	309	ASP	-1	-0.767	-0.865	38.792	-8.188	-8.188	0.000	0.000	0.000	0.000
105	A	310	ILE	0	0.060	0.009	34.615	-0.270	-0.270	0.000	0.000	0.000	0.000
106	A	311	GLN	0	0.022	0.038	35.480	-0.301	-0.301	0.000	0.000	0.000	0.000
107	A	312	LEU	0	-0.023	0.003	34.285	-0.149	-0.149	0.000	0.000	0.000	0.000
108	A	313	LEU	0	-0.016	0.008	29.520	-0.310	-0.310	0.000	0.000	0.000	0.000
109	A	314	LYS	1	0.826	0.915	29.999	9.905	9.905	0.000	0.000	0.000	0.000
110	A	315	SER	0	-0.007	-0.012	29.630	-0.316	-0.316	0.000	0.000	0.000	0.000
111	A	316	ALA	0	0.023	0.014	28.207	-0.314	-0.314	0.000	0.000	0.000	0.000
112	A	317	TYR	0	0.049	-0.010	24.059	-0.710	-0.710	0.000	0.000	0.000	0.000
113	A	318	GLU	-1	-0.714	-0.767	24.913	-11.978	-11.978	0.000	0.000	0.000	0.000
114	A	319	ASN	0	-0.034	-0.008	24.194	-0.233	-0.233	0.000	0.000	0.000	0.000
115	A	320	PHE	0	0.041	0.005	20.723	-0.589	-0.589	0.000	0.000	0.000	0.000
116	A	321	ASN	0	-0.031	-0.034	20.261	-1.303	-1.303	0.000	0.000	0.000	0.000
117	A	322	GLN	0	0.003	0.031	21.377	0.127	0.127	0.000	0.000	0.000	0.000
118	A	323	HIS	0	-0.007	0.004	16.245	-1.316	-1.316	0.000	0.000	0.000	0.000
119	A	324	GLU	-1	-0.727	-0.779	12.741	-23.154	-23.154	0.000	0.000	0.000	0.000
120	A	325	VAL	0	0.022	0.011	10.982	0.092	0.092	0.000	0.000	0.000	0.000
121	A	326	LEU	0	-0.021	0.022	13.600	-0.449	-0.449	0.000	0.000	0.000	0.000
122	A	327	LEU	0	-0.027	0.007	12.471	-0.119	-0.119	0.000	0.000	0.000	0.000
123	A	328	ALA	0	0.012	-0.007	14.855	0.535	0.535	0.000	0.000	0.000	0.000
124	A	329	PRO	0	-0.020	-0.004	18.576	-0.103	-0.103	0.000	0.000	0.000	0.000
125	A	330	LEU	0	0.033	0.022	21.674	0.082	0.082	0.000	0.000	0.000	0.000
126	A	331	LEU	0	0.009	0.028	24.124	0.127	0.127	0.000	0.000	0.000	0.000
127	A	332	SER	0	0.008	-0.013	26.803	0.198	0.198	0.000	0.000	0.000	0.000
128	A	333	ALA	0	0.007	0.027	27.649	0.375	0.375	0.000	0.000	0.000	0.000
129	A	334	GLY	0	0.067	0.035	29.051	0.097	0.097	0.000	0.000	0.000	0.000
130	A	335	ILE	0	-0.045	0.012	29.717	0.352	0.352	0.000	0.000	0.000	0.000
131	A	336	PHE	0	-0.049	-0.010	30.171	0.363	0.363	0.000	0.000	0.000	0.000
132	A	337	GLY	0	0.084	0.026	33.521	0.255	0.255	0.000	0.000	0.000	0.000
133	A	338	ALA	0	-0.014	0.028	32.317	0.247	0.247	0.000	0.000	0.000	0.000
134	A	339	ASP	-1	-0.753	-0.818	33.186	-9.486	-9.486	0.000	0.000	0.000	0.000
135	A	340	PRO	0	0.020	-0.004	29.025	-0.167	-0.167	0.000	0.000	0.000	0.000
136	A	341	ILE	0	0.004	-0.005	29.726	-0.339	-0.339	0.000	0.000	0.000	0.000
137	A	342	HIS	0	0.002	0.017	31.282	-0.062	-0.062	0.000	0.000	0.000	0.000
138	A	343	SER	0	0.029	0.002	28.521	-0.240	-0.240	0.000	0.000	0.000	0.000
139	A	344	LEU	0	-0.034	-0.012	24.939	-0.328	-0.328	0.000	0.000	0.000	0.000
140	A	345	ARG	1	0.784	0.854	27.661	10.107	10.107	0.000	0.000	0.000	0.000
141	A	346	VAL	0	0.014	0.020	29.735	-0.075	-0.075	0.000	0.000	0.000	0.000
142	A	347	CYS	0	-0.041	0.010	23.389	-0.342	-0.342	0.000	0.000	0.000	0.000
143	A	348	VAL	0	0.000	-0.003	25.234	-0.301	-0.301	0.000	0.000	0.000	0.000
144	A	349	ASP	-1	-0.752	-0.787	26.654	-10.358	-10.358	0.000	0.000	0.000	0.000
145	A	350	THR	0	-0.025	0.000	27.287	0.461	0.461	0.000	0.000	0.000	0.000
146	A	351	VAL	0	-0.018	0.015	21.077	-0.085	-0.085	0.000	0.000	0.000	0.000
147	A	352	ARG	1	0.844	0.925	23.282	11.925	11.925	0.000	0.000	0.000	0.000
148	A	353	THR	0	-0.035	0.009	17.987	0.021	0.021	0.000	0.000	0.000	0.000
149	A	354	ASN	0	0.037	0.018	15.160	1.417	1.417	0.000	0.000	0.000	0.000
150	A	355	VAL	0	0.006	0.002	16.063	-0.972	-0.972	0.000	0.000	0.000	0.000
151	A	356	TYR	0	-0.011	-0.002	13.076	0.059	0.059	0.000	0.000	0.000	0.000
152	A	357	LEU	0	0.022	0.002	16.144	-0.227	-0.227	0.000	0.000	0.000	0.000
153	A	358	ALA	0	0.003	0.009	17.150	-0.269	-0.269	0.000	0.000	0.000	0.000
154	A	359	VAL	0	0.042	0.044	19.055	0.654	0.654	0.000	0.000	0.000	0.000
155	A	360	PHE	0	0.023	0.014	21.875	-0.333	-0.333	0.000	0.000	0.000	0.000
156	A	361	ASP	-1	-0.765	-0.826	23.456	-11.387	-11.387	0.000	0.000	0.000	0.000
157	A	362	LYS	1	0.844	0.920	26.056	11.405	11.405	0.000	0.000	0.000	0.000
158	A	363	ASN	0	0.013	0.025	26.921	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	364	LEU	0	0.064	0.037	27.629	0.154	0.154	0.000	0.000	0.000	0.000
160	A	365	TYR	0	0.023	0.020	21.315	0.158	0.158	0.000	0.000	0.000	0.000
161	A	366	ASP	-1	-0.736	-0.836	26.053	-11.601	-11.601	0.000	0.000	0.000	0.000
162	A	367	LYS	1	0.898	0.966	28.322	9.430	9.430	0.000	0.000	0.000	0.000
163	A	368	LEU	0	0.014	0.014	26.123	0.182	0.182	0.000	0.000	0.000	0.000
164	A	369	VAL	0	0.034	0.022	24.802	0.066	0.066	0.000	0.000	0.000	0.000
165	A	370	SER	0	-0.030	-0.013	27.638	0.328	0.328	0.000	0.000	0.000	0.000
166	A	371	SER	0	0.005	-0.007	31.206	0.373	0.373	0.000	0.000	0.000	0.000
167	A	372	PHE	0	0.012	0.000	27.422	0.179	0.179	0.000	0.000	0.000	0.000
168	A	373	LEU	0	-0.037	-0.008	27.848	0.091	0.091	0.000	0.000	0.000	0.000
169	A	374	GLU	-1	-0.943	-0.947	31.231	-8.630	-8.630	0.000	0.000	0.000	0.000
170	A	375	MET	0	-0.113	-0.019	31.550	0.335	0.335	0.000	0.000	0.000	0.000
171	A	376	LYS	1	0.958	0.994	33.863	8.344	8.344	0.000	0.000	0.000	0.000
172	A	377	SER	-1	-0.921	-0.928	31.111	-9.995	-9.995	0.000	0.000	0.000	0.000
173	A	401	HOH	0	-0.006	-0.013	41.250	0.013	0.013	0.000	0.000	0.000	0.000
174	A	402	HOH	0	0.040	0.027	43.088	-0.086	-0.086	0.000	0.000	0.000	0.000
175	A	403	HOH	0	-0.018	-0.017	30.147	-0.037	-0.037	0.000	0.000	0.000	0.000
176	A	404	HOH	0	-0.020	-0.025	31.181	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	405	HOH	0	-0.041	-0.037	33.059	-0.143	-0.143	0.000	0.000	0.000	0.000
178	A	406	HOH	0	-0.012	-0.011	41.103	-0.029	-0.029	0.000	0.000	0.000	0.000
179	A	407	HOH	0	-0.001	0.000	35.964	-0.076	-0.076	0.000	0.000	0.000	0.000
180	A	408	HOH	0	-0.020	-0.021	18.325	-0.278	-0.278	0.000	0.000	0.000	0.000
181	A	409	HOH	0	-0.048	-0.048	40.557	0.067	0.067	0.000	0.000	0.000	0.000
182	A	410	HOH	0	0.022	0.010	25.953	0.159	0.159	0.000	0.000	0.000	0.000
183	A	411	HOH	0	-0.015	-0.021	32.915	-0.049	-0.049	0.000	0.000	0.000	0.000
184	A	412	HOH	0	0.010	0.003	31.093	-0.136	-0.136	0.000	0.000	0.000	0.000
185	A	413	HOH	0	-0.026	-0.023	21.391	-0.147	-0.147	0.000	0.000	0.000	0.000
186	A	414	HOH	0	-0.013	-0.013	31.095	0.094	0.094	0.000	0.000	0.000	0.000
187	A	415	HOH	0	-0.002	0.003	30.803	0.161	0.161	0.000	0.000	0.000	0.000
188	A	416	HOH	0	-0.015	-0.021	24.105	0.216	0.216	0.000	0.000	0.000	0.000
189	A	417	HOH	0	-0.033	-0.030	42.157	0.039	0.039	0.000	0.000	0.000	0.000
190	A	418	HOH	0	-0.012	-0.007	31.582	0.021	0.021	0.000	0.000	0.000	0.000
191	A	419	HOH	0	-0.022	-0.024	28.332	-0.052	-0.052	0.000	0.000	0.000	0.000
192	A	420	HOH	0	-0.016	-0.019	30.775	0.001	0.001	0.000	0.000	0.000	0.000
193	A	421	HOH	0	-0.042	-0.031	36.545	0.075	0.075	0.000	0.000	0.000	0.000
194	A	422	HOH	0	-0.002	-0.013	32.657	-0.027	-0.027	0.000	0.000	0.000	0.000
195	A	423	HOH	0	0.006	-0.005	12.562	0.832	0.832	0.000	0.000	0.000	0.000
196	A	424	HOH	0	-0.010	-0.023	31.360	0.095	0.095	0.000	0.000	0.000	0.000
197	A	425	HOH	0	-0.048	-0.043	12.965	-0.379	-0.379	0.000	0.000	0.000	0.000
198	A	426	HOH	0	-0.058	-0.045	33.378	0.125	0.125	0.000	0.000	0.000	0.000
199	A	427	HOH	0	-0.016	-0.013	33.330	-0.051	-0.051	0.000	0.000	0.000	0.000
200	A	428	HOH	0	-0.061	-0.048	33.789	0.140	0.140	0.000	0.000	0.000	0.000
201	A	430	HOH	0	-0.019	-0.027	38.539	0.032	0.032	0.000	0.000	0.000	0.000
202	A	432	HOH	0	-0.030	-0.028	38.434	0.096	0.096	0.000	0.000	0.000	0.000
203	A	433	HOH	0	-0.060	-0.039	34.485	0.120	0.120	0.000	0.000	0.000	0.000
204	A	434	HOH	0	-0.036	-0.024	35.668	-0.054	-0.054	0.000	0.000	0.000	0.000
205	A	435	HOH	0	-0.025	-0.022	8.402	0.715	0.715	0.000	0.000	0.000	0.000
206	A	436	HOH	0	0.006	-0.002	12.952	-0.051	-0.051	0.000	0.000	0.000	0.000
207	A	437	HOH	0	0.011	0.011	25.028	0.004	0.004	0.000	0.000	0.000	0.000
208	A	438	HOH	0	-0.008	-0.024	13.466	-0.438	-0.438	0.000	0.000	0.000	0.000
209	A	439	HOH	0	-0.056	-0.032	31.436	0.032	0.032	0.000	0.000	0.000	0.000
210	A	440	HOH	0	0.034	0.026	6.309	2.763	2.763	0.000	0.000	0.000	0.000
211	A	441	HOH	0	-0.054	-0.044	29.822	0.145	0.145	0.000	0.000	0.000	0.000
212	A	442	HOH	0	-0.010	-0.004	11.018	-0.320	-0.320	0.000	0.000	0.000	0.000
213	A	443	HOH	0	-0.011	-0.017	14.203	0.083	0.083	0.000	0.000	0.000	0.000
214	A	445	HOH	0	-0.028	-0.027	25.776	-0.209	-0.209	0.000	0.000	0.000	0.000
215	A	446	HOH	0	-0.001	0.000	18.724	0.340	0.340	0.000	0.000	0.000	0.000
216	A	447	HOH	0	-0.014	-0.030	30.401	0.123	0.123	0.000	0.000	0.000	0.000
217	A	448	HOH	0	-0.015	-0.029	30.644	0.085	0.085	0.000	0.000	0.000	0.000
218	A	449	HOH	0	0.004	-0.008	29.137	-0.026	-0.026	0.000	0.000	0.000	0.000
219	A	450	HOH	0	-0.025	-0.026	29.748	-0.070	-0.070	0.000	0.000	0.000	0.000
220	A	451	HOH	0	-0.026	-0.020	31.109	0.168	0.168	0.000	0.000	0.000	0.000
221	A	452	HOH	0	-0.015	-0.014	3.117	-8.981	-8.036	0.117	-0.594	-0.468	-0.005
222	A	454	HOH	0	-0.025	-0.025	26.267	-0.153	-0.153	0.000	0.000	0.000	0.000
223	A	455	HOH	0	-0.018	-0.035	30.266	-0.175	-0.175	0.000	0.000	0.000	0.000
224	A	456	HOH	0	0.031	0.015	34.026	0.089	0.089	0.000	0.000	0.000	0.000
225	A	457	HOH	0	-0.016	-0.020	25.149	0.127	0.127	0.000	0.000	0.000	0.000
226	A	458	HOH	0	0.022	0.017	18.194	-0.391	-0.391	0.000	0.000	0.000	0.000
227	A	459	HOH	0	-0.031	-0.026	22.044	0.312	0.312	0.000	0.000	0.000	0.000
228	A	460	HOH	0	0.011	-0.013	32.967	0.036	0.036	0.000	0.000	0.000	0.000
229	A	461	HOH	0	-0.029	-0.024	42.360	-0.027	-0.027	0.000	0.000	0.000	0.000
230	A	462	HOH	0	-0.032	-0.032	35.819	0.084	0.084	0.000	0.000	0.000	0.000
231	A	463	HOH	0	0.012	0.012	15.932	-0.635	-0.635	0.000	0.000	0.000	0.000
232	A	464	HOH	0	-0.030	-0.032	28.966	0.162	0.162	0.000	0.000	0.000	0.000
233	A	465	HOH	0	-0.024	-0.025	30.517	0.004	0.004	0.000	0.000	0.000	0.000
234	A	466	HOH	0	0.004	0.000	17.797	-0.239	-0.239	0.000	0.000	0.000	0.000
235	A	467	HOH	0	-0.026	-0.025	40.563	-0.044	-0.044	0.000	0.000	0.000	0.000
236	A	468	HOH	0	0.015	0.002	27.360	-0.177	-0.177	0.000	0.000	0.000	0.000
237	A	469	HOH	0	-0.007	-0.021	28.213	-0.128	-0.128	0.000	0.000	0.000	0.000
238	A	470	HOH	0	-0.005	-0.027	21.281	0.006	0.006	0.000	0.000	0.000	0.000
239	A	471	HOH	0	-0.026	-0.023	32.357	-0.113	-0.113	0.000	0.000	0.000	0.000
240	A	472	HOH	0	-0.027	-0.023	25.916	0.171	0.171	0.000	0.000	0.000	0.000
241	A	473	HOH	0	0.005	-0.001	26.805	0.164	0.164	0.000	0.000	0.000	0.000
242	A	474	HOH	0	-0.016	-0.027	31.146	-0.096	-0.096	0.000	0.000	0.000	0.000
243	A	475	HOH	0	-0.005	-0.023	27.603	-0.112	-0.112	0.000	0.000	0.000	0.000
244	A	476	HOH	0	-0.018	-0.025	12.878	-0.408	-0.408	0.000	0.000	0.000	0.000
245	A	477	HOH	0	0.018	0.000	13.986	0.355	0.355	0.000	0.000	0.000	0.000
246	A	478	HOH	0	-0.009	-0.021	34.966	0.049	0.049	0.000	0.000	0.000	0.000
247	A	479	HOH	0	-0.003	-0.025	19.464	0.195	0.195	0.000	0.000	0.000	0.000
248	A	480	HOH	0	-0.011	-0.024	27.167	0.029	0.029	0.000	0.000	0.000	0.000
249	A	481	HOH	0	0.009	-0.015	16.293	0.399	0.399	0.000	0.000	0.000	0.000
250	A	482	HOH	0	-0.014	-0.028	34.407	-0.130	-0.130	0.000	0.000	0.000	0.000
251	A	483	HOH	0	-0.026	-0.028	16.577	-0.465	-0.465	0.000	0.000	0.000	0.000
252	A	484	HOH	0	-0.010	-0.019	26.876	0.209	0.209	0.000	0.000	0.000	0.000
253	A	485	HOH	0	-0.029	-0.021	26.217	0.200	0.200	0.000	0.000	0.000	0.000
254	A	486	HOH	0	-0.013	-0.009	32.687	0.132	0.132	0.000	0.000	0.000	0.000
255	A	487	HOH	0	-0.022	-0.021	33.857	0.040	0.040	0.000	0.000	0.000	0.000
256	A	488	HOH	0	0.018	0.017	29.063	0.019	0.019	0.000	0.000	0.000	0.000
257	A	489	HOH	0	-0.007	-0.018	35.424	-0.036	-0.036	0.000	0.000	0.000	0.000
258	A	490	HOH	0	-0.034	-0.034	35.766	-0.029	-0.029	0.000	0.000	0.000	0.000
259	A	491	HOH	0	-0.017	-0.019	24.140	0.101	0.101	0.000	0.000	0.000	0.000
260	A	492	HOH	0	-0.014	-0.012	5.949	-0.957	-0.957	0.000	0.000	0.000	0.000
261	A	494	HOH	0	-0.026	-0.019	26.265	-0.108	-0.108	0.000	0.000	0.000	0.000
262	A	495	HOH	0	-0.010	-0.014	19.639	-0.292	-0.292	0.000	0.000	0.000	0.000
263	A	496	HOH	0	-0.010	-0.009	15.384	-0.401	-0.401	0.000	0.000	0.000	0.000
264	A	497	HOH	0	-0.052	-0.046	35.495	0.074	0.074	0.000	0.000	0.000	0.000
265	A	498	HOH	0	-0.012	-0.016	10.246	-0.649	-0.649	0.000	0.000	0.000	0.000
266	A	499	HOH	0	-0.006	-0.022	20.428	0.044	0.044	0.000	0.000	0.000	0.000
267	A	500	HOH	0	0.021	0.010	24.228	-0.096	-0.096	0.000	0.000	0.000	0.000
268	A	501	HOH	0	0.000	0.000	31.203	-0.173	-0.173	0.000	0.000	0.000	0.000
269	A	503	HOH	0	-0.007	-0.012	21.050	0.220	0.220	0.000	0.000	0.000	0.000
270	A	504	HOH	0	0.002	0.002	22.812	-0.234	-0.234	0.000	0.000	0.000	0.000
271	A	505	HOH	0	-0.021	-0.028	24.965	0.127	0.127	0.000	0.000	0.000	0.000
272	A	506	HOH	0	0.020	0.008	10.948	1.023	1.023	0.000	0.000	0.000	0.000
273	A	507	HOH	0	0.013	0.008	18.741	-0.362	-0.362	0.000	0.000	0.000	0.000
274	A	509	HOH	0	-0.027	-0.021	18.841	0.157	0.157	0.000	0.000	0.000	0.000
275	A	510	HOH	0	-0.030	-0.019	30.387	-0.092	-0.092	0.000	0.000	0.000	0.000
276	A	511	HOH	0	-0.008	-0.013	35.519	0.093	0.093	0.000	0.000	0.000	0.000
277	A	512	HOH	0	-0.035	-0.030	18.692	0.352	0.352	0.000	0.000	0.000	0.000
278	A	513	HOH	0	-0.009	-0.018	35.890	0.040	0.040	0.000	0.000	0.000	0.000
279	A	514	HOH	0	0.013	0.002	22.275	-0.165	-0.165	0.000	0.000	0.000	0.000
280	A	515	HOH	0	-0.026	-0.028	23.394	0.148	0.148	0.000	0.000	0.000	0.000
281	A	516	HOH	0	-0.009	-0.012	26.649	-0.131	-0.131	0.000	0.000	0.000	0.000
282	A	517	HOH	0	0.013	0.016	9.970	-0.250	-0.250	0.000	0.000	0.000	0.000
283	A	518	HOH	0	-0.032	-0.024	30.824	0.163	0.163	0.000	0.000	0.000	0.000
284	A	519	HOH	0	-0.001	-0.017	20.768	0.154	0.154	0.000	0.000	0.000	0.000
285	A	520	HOH	0	-0.033	-0.024	36.646	0.111	0.111	0.000	0.000	0.000	0.000
286	A	521	HOH	0	-0.010	-0.025	33.909	-0.038	-0.038	0.000	0.000	0.000	0.000
287	A	522	HOH	0	-0.027	-0.022	23.289	0.320	0.320	0.000	0.000	0.000	0.000
288	A	523	HOH	0	-0.001	-0.011	23.558	0.187	0.187	0.000	0.000	0.000	0.000
289	A	524	HOH	0	0.000	-0.007	7.130	0.314	0.314	0.000	0.000	0.000	0.000
290	A	525	HOH	0	-0.015	-0.037	35.778	-0.135	-0.135	0.000	0.000	0.000	0.000
291	A	526	HOH	0	-0.005	-0.009	33.331	-0.028	-0.028	0.000	0.000	0.000	0.000
292	A	527	HOH	0	-0.003	-0.011	23.280	-0.097	-0.097	0.000	0.000	0.000	0.000
293	A	528	HOH	0	0.026	0.017	10.678	-0.897	-0.897	0.000	0.000	0.000	0.000
294	A	529	HOH	0	-0.049	-0.039	7.042	-1.619	-1.619	0.000	0.000	0.000	0.000
295	A	530	HOH	0	0.035	0.024	28.538	0.133	0.133	0.000	0.000	0.000	0.000
296	A	531	HOH	0	-0.050	-0.040	10.684	0.372	0.372	0.000	0.000	0.000	0.000
297	A	532	HOH	0	-0.007	-0.018	29.597	0.090	0.090	0.000	0.000	0.000	0.000
298	A	533	HOH	0	0.022	0.007	14.058	-0.834	-0.834	0.000	0.000	0.000	0.000
299	A	534	HOH	0	0.031	0.019	29.179	-0.063	-0.063	0.000	0.000	0.000	0.000
300	A	535	HOH	0	-0.031	-0.030	11.182	0.562	0.562	0.000	0.000	0.000	0.000
301	A	536	HOH	0	-0.018	-0.028	22.752	0.177	0.177	0.000	0.000	0.000	0.000
302	A	537	HOH	0	-0.007	-0.016	20.642	-0.193	-0.193	0.000	0.000	0.000	0.000
303	A	538	HOH	0	-0.005	-0.030	10.600	0.182	0.182	0.000	0.000	0.000	0.000
304	A	539	HOH	0	0.029	0.026	3.483	-6.875	-6.386	0.005	-0.325	-0.168	-0.002
305	A	540	HOH	0	-0.027	-0.022	27.965	0.136	0.136	0.000	0.000	0.000	0.000
306	A	541	HOH	0	-0.041	-0.041	12.891	-0.273	-0.273	0.000	0.000	0.000	0.000
307	A	543	HOH	0	-0.004	0.000	37.596	0.054	0.054	0.000	0.000	0.000	0.000
308	A	544	HOH	0	-0.004	-0.011	21.391	0.288	0.288	0.000	0.000	0.000	0.000
309	A	545	HOH	0	0.017	-0.007	25.363	-0.202	-0.202	0.000	0.000	0.000	0.000
310	A	546	HOH	0	-0.011	0.002	26.108	-0.096	-0.096	0.000	0.000	0.000	0.000
311	A	547	HOH	0	-0.034	-0.026	20.666	0.321	0.321	0.000	0.000	0.000	0.000
312	A	548	HOH	0	-0.001	-0.020	9.271	0.845	0.845	0.000	0.000	0.000	0.000
313	A	549	HOH	0	-0.023	-0.017	31.598	0.122	0.122	0.000	0.000	0.000	0.000
314	A	550	HOH	0	0.017	0.020	28.884	0.030	0.030	0.000	0.000	0.000	0.000
315	A	552	HOH	0	0.021	0.008	37.195	-0.066	-0.066	0.000	0.000	0.000	0.000
316	A	553	HOH	0	0.000	-0.001	34.487	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	554	HOH	0	0.028	0.013	12.821	0.840	0.840	0.000	0.000	0.000	0.000
318	A	555	HOH	0	-0.005	-0.027	19.447	-0.122	-0.122	0.000	0.000	0.000	0.000
319	A	556	HOH	0	-0.013	-0.028	29.167	0.099	0.099	0.000	0.000	0.000	0.000
320	A	557	HOH	0	0.008	-0.007	27.322	-0.030	-0.030	0.000	0.000	0.000	0.000
321	A	558	HOH	0	-0.025	-0.037	16.373	0.304	0.304	0.000	0.000	0.000	0.000
322	A	559	HOH	0	0.029	0.006	1.965	-17.034	-16.679	5.648	-3.599	-2.405	-0.051
323	A	560	HOH	0	-0.022	-0.010	12.778	-0.348	-0.348	0.000	0.000	0.000	0.000
324	A	561	HOH	0	-0.024	-0.019	30.390	-0.086	-0.086	0.000	0.000	0.000	0.000
325	A	562	HOH	0	-0.034	-0.023	22.875	0.205	0.205	0.000	0.000	0.000	0.000
326	A	563	HOH	0	0.002	0.014	24.540	-0.153	-0.153	0.000	0.000	0.000	0.000
327	A	564	HOH	0	0.009	-0.005	27.836	-0.028	-0.028	0.000	0.000	0.000	0.000
328	A	565	HOH	0	0.052	0.038	36.484	-0.030	-0.030	0.000	0.000	0.000	0.000
329	A	566	HOH	0	-0.042	-0.042	24.285	0.033	0.033	0.000	0.000	0.000	0.000
330	A	568	HOH	0	-0.007	-0.025	24.449	-0.184	-0.184	0.000	0.000	0.000	0.000
331	A	569	HOH	0	0.001	-0.001	34.398	-0.070	-0.070	0.000	0.000	0.000	0.000
332	A	570	HOH	0	-0.016	-0.022	36.729	-0.102	-0.102	0.000	0.000	0.000	0.000
333	A	571	HOH	0	-0.060	-0.046	18.640	-0.321	-0.321	0.000	0.000	0.000	0.000
334	A	572	HOH	0	-0.031	-0.037	26.275	-0.054	-0.054	0.000	0.000	0.000	0.000
335	A	573	HOH	0	-0.015	-0.034	30.852	0.056	0.056	0.000	0.000	0.000	0.000
336	A	574	HOH	0	0.009	0.004	9.405	-1.831	-1.831	0.000	0.000	0.000	0.000
337	A	576	HOH	0	0.012	-0.002	27.101	0.091	0.091	0.000	0.000	0.000	0.000
338	A	577	HOH	0	-0.031	-0.015	15.773	-0.429	-0.429	0.000	0.000	0.000	0.000
339	A	578	HOH	0	-0.028	-0.021	29.900	0.129	0.129	0.000	0.000	0.000	0.000
340	A	579	HOH	0	-0.029	-0.022	30.632	-0.053	-0.053	0.000	0.000	0.000	0.000
341	A	580	HOH	0	-0.012	-0.031	38.985	-0.059	-0.059	0.000	0.000	0.000	0.000
342	A	581	HOH	0	-0.033	-0.036	13.119	-0.021	-0.021	0.000	0.000	0.000	0.000
343	A	582	HOH	0	-0.005	-0.022	33.312	-0.065	-0.065	0.000	0.000	0.000	0.000
344	A	583	HOH	0	-0.001	0.000	40.056	-0.038	-0.038	0.000	0.000	0.000	0.000
345	A	584	HOH	0	-0.023	-0.017	13.546	-0.431	-0.431	0.000	0.000	0.000	0.000
346	A	585	HOH	0	-0.032	-0.028	6.546	-0.533	-0.533	0.000	0.000	0.000	0.000
347	A	586	HOH	0	-0.034	-0.036	28.320	0.058	0.058	0.000	0.000	0.000	0.000
348	A	587	HOH	0	-0.014	-0.015	23.093	0.290	0.290	0.000	0.000	0.000	0.000
349	A	588	HOH	0	0.010	-0.010	25.603	0.168	0.168	0.000	0.000	0.000	0.000
350	A	589	HOH	0	0.056	0.033	15.857	-0.245	-0.245	0.000	0.000	0.000	0.000
351	A	590	HOH	0	-0.013	-0.018	6.957	0.624	0.624	0.000	0.000	0.000	0.000
352	A	591	HOH	0	-0.012	-0.021	32.789	0.102	0.102	0.000	0.000	0.000	0.000
353	A	592	HOH	0	-0.051	-0.040	20.708	-0.157	-0.157	0.000	0.000	0.000	0.000
354	A	593	HOH	0	-0.011	0.006	33.113	0.154	0.154	0.000	0.000	0.000	0.000
355	A	594	HOH	0	-0.009	-0.013	31.490	0.018	0.018	0.000	0.000	0.000	0.000
356	A	595	HOH	0	-0.025	-0.019	7.664	0.136	0.136	0.000	0.000	0.000	0.000
357	A	596	HOH	0	-0.002	-0.006	12.969	0.149	0.149	0.000	0.000	0.000	0.000
358	A	597	HOH	0	0.020	0.007	27.848	0.026	0.026	0.000	0.000	0.000	0.000
359	A	598	HOH	0	-0.023	-0.019	32.619	0.029	0.029	0.000	0.000	0.000	0.000
360	A	599	HOH	0	0.003	-0.009	14.214	-0.712	-0.712	0.000	0.000	0.000	0.000
361	A	600	HOH	0	0.000	-0.009	35.952	0.052	0.052	0.000	0.000	0.000	0.000
362	A	601	HOH	0	-0.003	-0.015	30.464	-0.126	-0.126	0.000	0.000	0.000	0.000
363	A	602	HOH	0	-0.028	-0.017	26.267	0.205	0.205	0.000	0.000	0.000	0.000
364	A	603	HOH	0	0.002	0.006	17.017	-0.096	-0.096	0.000	0.000	0.000	0.000
365	A	604	HOH	0	-0.047	-0.033	30.552	-0.057	-0.057	0.000	0.000	0.000	0.000
366	A	605	HOH	0	-0.003	-0.007	27.397	-0.082	-0.082	0.000	0.000	0.000	0.000
367	A	606	HOH	0	-0.009	0.002	42.977	0.077	0.077	0.000	0.000	0.000	0.000
368	A	608	HOH	0	-0.044	-0.036	10.840	-0.215	-0.215	0.000	0.000	0.000	0.000
369	A	609	HOH	0	0.008	0.006	39.181	-0.087	-0.087	0.000	0.000	0.000	0.000
370	A	610	HOH	0	-0.006	-0.005	29.904	-0.110	-0.110	0.000	0.000	0.000	0.000
371	A	611	HOH	0	-0.020	-0.028	32.585	-0.130	-0.130	0.000	0.000	0.000	0.000
372	A	612	HOH	0	-0.034	-0.031	29.415	-0.107	-0.107	0.000	0.000	0.000	0.000
373	A	613	HOH	0	-0.018	-0.017	36.809	0.015	0.015	0.000	0.000	0.000	0.000
374	A	614	HOH	0	-0.009	-0.009	44.408	-0.036	-0.036	0.000	0.000	0.000	0.000
375	A	615	HOH	0	0.007	-0.006	34.913	0.017	0.017	0.000	0.000	0.000	0.000
376	A	616	HOH	0	0.009	-0.002	31.720	0.044	0.044	0.000	0.000	0.000	0.000
377	A	617	HOH	0	-0.009	-0.025	32.800	-0.061	-0.061	0.000	0.000	0.000	0.000
378	A	618	HOH	0	-0.035	-0.032	29.958	-0.064	-0.064	0.000	0.000	0.000	0.000
379	A	619	HOH	0	-0.001	0.005	24.794	0.256	0.256	0.000	0.000	0.000	0.000
380	A	620	HOH	0	-0.072	-0.044	12.223	0.029	0.029	0.000	0.000	0.000	0.000
381	A	621	HOH	0	0.023	0.024	25.078	-0.100	-0.100	0.000	0.000	0.000	0.000
382	A	622	HOH	0	-0.004	-0.003	35.682	-0.053	-0.053	0.000	0.000	0.000	0.000
383	A	624	HOH	0	-0.006	0.002	14.275	0.507	0.507	0.000	0.000	0.000	0.000
384	A	625	HOH	0	0.016	0.011	33.874	-0.041	-0.041	0.000	0.000	0.000	0.000
385	A	628	HOH	0	0.033	0.019	37.374	0.005	0.005	0.000	0.000	0.000	0.000
386	A	629	HOH	0	0.010	0.003	24.426	-0.115	-0.115	0.000	0.000	0.000	0.000
387	A	630	HOH	0	-0.051	-0.041	24.939	-0.008	-0.008	0.000	0.000	0.000	0.000
388	A	631	HOH	0	-0.008	-0.003	8.213	1.136	1.136	0.000	0.000	0.000	0.000
389	A	632	HOH	0	-0.012	-0.019	34.997	0.025	0.025	0.000	0.000	0.000	0.000
390	A	633	HOH	0	-0.001	-0.013	31.117	-0.088	-0.088	0.000	0.000	0.000	0.000
391	A	634	HOH	0	-0.001	-0.004	25.043	0.179	0.179	0.000	0.000	0.000	0.000
392	A	636	HOH	0	-0.026	-0.020	28.048	0.197	0.197	0.000	0.000	0.000	0.000
393	A	637	HOH	0	0.023	0.021	9.264	-1.208	-1.208	0.000	0.000	0.000	0.000
394	A	638	HOH	0	-0.009	-0.011	34.499	-0.048	-0.048	0.000	0.000	0.000	0.000
395	A	639	HOH	0	-0.050	-0.028	11.308	0.218	0.218	0.000	0.000	0.000	0.000
396	A	640	HOH	0	0.018	0.014	34.864	-0.095	-0.095	0.000	0.000	0.000	0.000
397	A	641	HOH	0	0.009	0.005	10.391	1.217	1.217	0.000	0.000	0.000	0.000
398	A	643	HOH	0	0.000	-0.006	10.076	-0.762	-0.762	0.000	0.000	0.000	0.000
399	A	644	HOH	0	0.002	-0.009	33.235	0.077	0.077	0.000	0.000	0.000	0.000
400	A	645	HOH	0	0.017	0.005	32.800	0.136	0.136	0.000	0.000	0.000	0.000
401	A	647	HOH	0	-0.023	-0.009	23.236	0.093	0.093	0.000	0.000	0.000	0.000
402	A	648	HOH	0	0.025	0.009	17.755	-0.425	-0.425	0.000	0.000	0.000	0.000
403	A	650	HOH	0	-0.019	-0.026	24.076	-0.182	-0.182	0.000	0.000	0.000	0.000
404	A	651	HOH	0	-0.013	-0.007	27.186	0.176	0.176	0.000	0.000	0.000	0.000
405	A	654	HOH	0	0.020	0.009	31.121	-0.003	-0.003	0.000	0.000	0.000	0.000
406	A	655	HOH	0	0.008	0.006	16.252	-0.449	-0.449	0.000	0.000	0.000	0.000
407	A	656	HOH	0	0.013	0.004	20.840	-0.198	-0.198	0.000	0.000	0.000	0.000
408	A	657	HOH	0	-0.027	-0.024	40.641	-0.046	-0.046	0.000	0.000	0.000	0.000
409	A	658	HOH	0	-0.024	-0.022	21.912	-0.091	-0.091	0.000	0.000	0.000	0.000
410	A	659	HOH	0	-0.010	-0.010	31.634	-0.062	-0.062	0.000	0.000	0.000	0.000
411	A	660	HOH	0	-0.024	-0.019	25.823	-0.085	-0.085	0.000	0.000	0.000	0.000
412	A	661	HOH	0	0.014	0.007	31.791	-0.118	-0.118	0.000	0.000	0.000	0.000
413	A	662	HOH	0	-0.035	-0.033	14.835	-0.022	-0.022	0.000	0.000	0.000	0.000
414	A	663	HOH	0	0.014	0.008	24.201	-0.276	-0.276	0.000	0.000	0.000	0.000
415	A	664	HOH	0	0.020	0.013	21.005	0.237	0.237	0.000	0.000	0.000	0.000
416	A	665	HOH	0	0.033	0.023	37.241	-0.021	-0.021	0.000	0.000	0.000	0.000
417	A	666	HOH	0	-0.001	-0.009	15.546	-0.426	-0.426	0.000	0.000	0.000	0.000
418	A	668	HOH	0	0.009	0.000	30.251	0.007	0.007	0.000	0.000	0.000	0.000
419	A	669	HOH	0	0.025	0.022	18.447	-0.136	-0.136	0.000	0.000	0.000	0.000
420	A	670	HOH	0	0.016	0.004	17.911	-0.406	-0.406	0.000	0.000	0.000	0.000
421	A	671	HOH	0	-0.002	0.007	34.458	-0.051	-0.051	0.000	0.000	0.000	0.000
422	A	672	HOH	0	-0.005	-0.008	22.707	0.245	0.245	0.000	0.000	0.000	0.000
423	A	673	HOH	0	-0.004	-0.004	22.407	-0.328	-0.328	0.000	0.000	0.000	0.000
424	A	674	HOH	0	0.025	0.011	35.299	-0.078	-0.078	0.000	0.000	0.000	0.000
425	A	676	HOH	0	0.004	0.004	32.954	0.064	0.064	0.000	0.000	0.000	0.000
426	A	677	HOH	0	0.009	0.012	26.001	-0.224	-0.224	0.000	0.000	0.000	0.000
427	A	678	HOH	0	0.022	0.021	32.813	-0.081	-0.081	0.000	0.000	0.000	0.000
428	A	679	HOH	0	-0.012	-0.010	10.048	-0.950	-0.950	0.000	0.000	0.000	0.000
429	A	680	HOH	0	-0.022	-0.006	27.239	0.068	0.068	0.000	0.000	0.000	0.000
430	A	683	HOH	0	-0.005	0.005	35.791	-0.054	-0.054	0.000	0.000	0.000	0.000
431	A	684	HOH	0	0.013	0.000	37.497	-0.097	-0.097	0.000	0.000	0.000	0.000
432	A	685	HOH	0	0.011	-0.003	26.415	-0.103	-0.103	0.000	0.000	0.000	0.000
433	A	687	HOH	0	0.016	-0.006	34.638	-0.136	-0.136	0.000	0.000	0.000	0.000
434	A	688	HOH	0	0.002	0.002	19.557	-0.312	-0.312	0.000	0.000	0.000	0.000
435	A	690	HOH	0	0.037	0.031	29.318	0.172	0.172	0.000	0.000	0.000	0.000
436	A	691	HOH	0	0.020	0.018	36.787	0.001	0.001	0.000	0.000	0.000	0.000
437	A	692	HOH	0	0.001	0.006	23.139	-0.204	-0.204	0.000	0.000	0.000	0.000
438	A	693	HOH	0	-0.033	-0.027	33.257	0.116	0.116	0.000	0.000	0.000	0.000
439	A	694	HOH	0	0.012	0.011	29.669	0.035	0.035	0.000	0.000	0.000	0.000
440	A	695	HOH	0	0.017	0.010	31.591	0.038	0.038	0.000	0.000	0.000	0.000
441	A	696	HOH	0	-0.010	-0.018	20.438	0.159	0.159	0.000	0.000	0.000	0.000
442	A	698	HOH	0	-0.004	-0.022	37.702	-0.105	-0.105	0.000	0.000	0.000	0.000
443	A	699	HOH	0	0.031	0.024	37.349	0.056	0.056	0.000	0.000	0.000	0.000
444	A	700	HOH	0	0.001	0.004	25.336	0.030	0.030	0.000	0.000	0.000	0.000
445	A	701	HOH	0	-0.014	-0.015	23.927	0.062	0.062	0.000	0.000	0.000	0.000
446	A	702	HOH	0	-0.055	-0.039	29.484	-0.126	-0.126	0.000	0.000	0.000	0.000
447	A	704	HOH	0	0.017	-0.002	24.004	-0.066	-0.066	0.000	0.000	0.000	0.000
448	A	705	HOH	0	-0.007	0.002	22.970	0.280	0.280	0.000	0.000	0.000	0.000
449	A	706	HOH	0	0.038	0.018	36.469	-0.003	-0.003	0.000	0.000	0.000	0.000
450	A	707	HOH	0	-0.052	-0.039	29.236	-0.011	-0.011	0.000	0.000	0.000	0.000
451	A	708	HOH	0	-0.022	-0.022	37.586	0.044	0.044	0.000	0.000	0.000	0.000
452	A	709	HOH	0	-0.008	-0.014	20.750	-0.398	-0.398	0.000	0.000	0.000	0.000
453	A	710	HOH	0	0.002	-0.004	11.565	-0.423	-0.423	0.000	0.000	0.000	0.000
454	A	712	HOH	0	-0.001	-0.006	28.882	-0.038	-0.038	0.000	0.000	0.000	0.000
455	A	713	HOH	0	-0.045	-0.045	13.722	-0.350	-0.350	0.000	0.000	0.000	0.000
456	A	715	HOH	0	-0.044	-0.038	32.335	-0.054	-0.054	0.000	0.000	0.000	0.000
457	A	716	HOH	0	-0.006	-0.002	19.946	0.275	0.275	0.000	0.000	0.000	0.000
458	A	717	HOH	0	-0.010	-0.012	30.489	0.121	0.121	0.000	0.000	0.000	0.000
459	A	719	HOH	0	0.019	0.005	11.962	-0.579	-0.579	0.000	0.000	0.000	0.000
460	A	720	HOH	0	-0.006	-0.002	41.528	-0.035	-0.035	0.000	0.000	0.000	0.000
461	A	721	HOH	0	-0.005	-0.004	22.204	-0.008	-0.008	0.000	0.000	0.000	0.000
462	A	723	HOH	0	-0.003	-0.005	39.708	0.072	0.072	0.000	0.000	0.000	0.000
463	A	724	HOH	0	-0.013	-0.001	15.821	-0.587	-0.587	0.000	0.000	0.000	0.000
464	A	726	HOH	0	-0.022	-0.028	34.350	-0.116	-0.116	0.000	0.000	0.000	0.000
465	A	727	HOH	0	-0.024	-0.020	30.114	-0.007	-0.007	0.000	0.000	0.000	0.000
466	A	728	HOH	0	0.010	0.004	23.465	0.008	0.008	0.000	0.000	0.000	0.000
467	A	730	HOH	0	0.033	0.023	38.293	-0.083	-0.083	0.000	0.000	0.000	0.000
468	A	732	HOH	0	0.002	0.003	16.599	-0.368	-0.368	0.000	0.000	0.000	0.000
469	A	734	HOH	0	-0.050	-0.032	7.350	-2.360	-2.360	0.000	0.000	0.000	0.000
470	A	735	HOH	0	0.036	0.025	35.264	-0.121	-0.121	0.000	0.000	0.000	0.000
471	A	736	HOH	0	-0.018	-0.020	12.548	-0.222	-0.222	0.000	0.000	0.000	0.000
472	A	738	HOH	0	-0.021	-0.012	17.321	-0.057	-0.057	0.000	0.000	0.000	0.000
473	A	739	HOH	0	0.026	0.020	22.743	-0.086	-0.086	0.000	0.000	0.000	0.000
474	A	741	HOH	0	0.005	0.004	15.125	0.499	0.499	0.000	0.000	0.000	0.000
475	A	743	HOH	0	-0.041	-0.044	30.916	-0.111	-0.111	0.000	0.000	0.000	0.000
476	A	744	HOH	0	-0.031	-0.028	22.486	-0.276	-0.276	0.000	0.000	0.000	0.000
477	A	745	HOH	0	-0.019	-0.021	22.310	-0.171	-0.171	0.000	0.000	0.000	0.000
478	A	749	HOH	0	-0.004	-0.006	37.906	-0.037	-0.037	0.000	0.000	0.000	0.000
479	A	750	HOH	0	0.032	0.026	39.977	-0.107	-0.107	0.000	0.000	0.000	0.000
480	A	751	HOH	0	-0.023	-0.025	24.801	0.080	0.080	0.000	0.000	0.000	0.000
481	A	752	HOH	0	-0.053	-0.042	23.162	0.236	0.236	0.000	0.000	0.000	0.000
482	A	753	HOH	0	0.028	0.014	38.195	-0.081	-0.081	0.000	0.000	0.000	0.000
483	A	754	HOH	0	0.025	0.015	22.860	-0.279	-0.279	0.000	0.000	0.000	0.000
484	A	755	HOH	0	-0.008	-0.007	30.175	0.092	0.092	0.000	0.000	0.000	0.000
485	A	756	HOH	0	-0.014	-0.011	37.885	0.042	0.042	0.000	0.000	0.000	0.000
486	A	757	HOH	0	-0.021	-0.024	25.581	0.094	0.094	0.000	0.000	0.000	0.000
487	A	758	HOH	0	0.025	0.026	23.830	0.065	0.065	0.000	0.000	0.000	0.000
488	A	759	HOH	0	-0.030	-0.019	35.487	0.105	0.105	0.000	0.000	0.000	0.000
489	A	761	HOH	0	0.003	0.001	21.613	0.219	0.219	0.000	0.000	0.000	0.000
490	A	762	HOH	0	0.035	0.027	26.117	-0.180	-0.180	0.000	0.000	0.000	0.000
491	A	763	HOH	0	-0.023	-0.017	29.594	-0.029	-0.029	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:206:GLY )