FMO DATABASE

FMODB ID: 822KY

Calculation Name: 7DVY-AC-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7DVY

Chain ID: AC

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2022-02-03

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	629
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-5886106.285701
FMO2-HF: Nuclear repulsion	5738350.002062
FMO2-HF: Total energy	-147756.283638
FMO2-MP2: Total energy	-148167.201058

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:1:SER)

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

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.
-30.072	-42.783	40.782	-17.743	-10.328	-0.013

Interaction energy analysis for fragmet #1(A:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : 0.044

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	3	PHE	0	0.035	0.018	3.773	-1.271	0.633	-0.020	-1.031	-0.853	0.005
4	A	4	ARG	1	0.903	0.947	6.694	2.891	2.891	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.926	0.971	9.952	0.911	0.911	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.035	0.005	7.990	0.188	0.188	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.028	0.014	12.922	0.149	0.149	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.012	-0.021	15.118	-0.110	-0.110	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.007	-0.008	15.768	0.029	0.029	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.021	-0.014	18.357	0.037	0.037	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.013	0.020	21.845	0.051	0.051	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.815	0.896	22.276	0.434	0.434	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.038	0.027	24.740	0.037	0.037	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.760	-0.835	23.866	-0.465	-0.465	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.071	-0.018	27.873	0.023	0.023	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.033	-0.025	29.717	0.028	0.028	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.034	0.021	29.815	0.011	0.011	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.015	-0.007	32.710	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.019	0.032	36.316	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.003	-0.005	38.741	0.010	0.010	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.004	-0.015	41.579	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.069	-0.030	44.569	0.009	0.009	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.038	0.033	47.649	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.009	-0.007	48.359	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.035	-0.005	43.689	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.014	-0.010	40.416	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.003	-0.001	38.009	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.030	-0.015	34.111	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.029	0.005	36.162	0.009	0.009	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.018	-0.007	30.769	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.029	-0.026	34.540	0.012	0.012	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.024	0.010	31.694	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.723	-0.838	35.743	-0.162	-0.162	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.850	-0.899	38.320	-0.135	-0.135	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.019	-0.008	39.818	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.003	0.000	38.285	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.017	-0.010	36.385	0.012	0.012	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.009	0.002	37.245	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.057	0.030	37.001	0.011	0.011	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.829	0.877	39.689	0.140	0.140	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.011	0.003	41.513	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.011	0.008	42.322	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.025	-0.004	44.003	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.069	-0.004	46.376	0.010	0.010	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.021	0.003	47.425	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.022	-0.017	48.213	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.826	-0.902	49.241	-0.118	-0.118	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.740	-0.792	50.107	-0.110	-0.110	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.030	-0.008	44.292	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.001	0.024	47.533	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.021	-0.016	49.630	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.019	0.054	47.537	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.062	0.035	50.748	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.053	-0.022	44.969	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.858	-0.920	50.185	-0.104	-0.104	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.794	-0.837	52.476	-0.087	-0.087	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.035	-0.016	50.542	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.019	0.013	48.669	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.021	0.013	51.911	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.799	0.898	55.374	0.094	0.094	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.832	0.938	50.939	0.113	0.113	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.018	-0.001	53.960	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.028	0.004	50.779	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.023	0.026	50.406	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.019	-0.020	51.635	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.029	0.029	45.898	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.032	0.022	46.238	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.014	0.018	40.922	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.023	0.028	41.228	0.011	0.011	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.045	0.018	37.716	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.021	0.014	37.276	0.004	0.004	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.000	-0.001	37.905	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.024	0.008	40.850	0.010	0.010	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.022	0.034	42.151	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.003	-0.002	39.989	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.913	0.954	44.598	0.110	0.110	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.015	0.013	45.552	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.041	-0.038	47.850	0.007	0.007	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.032	0.032	48.747	0.006	0.006	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.805	0.898	47.251	0.104	0.104	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.007	0.006	46.688	0.006	0.006	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.008	0.029	45.372	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.020	0.021	40.978	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.045	-0.001	41.431	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.017	0.020	40.229	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.013	0.017	37.536	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.029	-0.022	40.928	0.011	0.011	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.851	0.937	40.877	0.132	0.132	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.004	0.002	42.473	0.011	0.011	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.945	0.992	43.228	0.110	0.110	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.018	0.015	41.860	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.825	-0.907	45.123	-0.122	-0.122	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.017	0.008	41.470	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.019	-0.001	40.099	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.009	-0.006	33.741	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.044	0.036	36.226	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.931	0.966	31.229	0.258	0.258	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.001	0.012	31.088	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.003	0.018	27.758	0.008	0.008	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.959	0.971	28.267	0.192	0.192	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.035	-0.033	28.297	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.875	0.938	26.306	0.253	0.253	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.017	0.009	30.046	-0.023	-0.023	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.007	0.016	27.117	0.016	0.016	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.854	0.909	30.357	0.164	0.164	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.009	0.002	25.474	0.009	0.009	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.045	0.025	27.005	0.019	0.019	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.006	0.003	26.504	-0.029	-0.029	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.085	0.048	23.816	0.018	0.018	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.046	0.012	21.622	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.004	-0.022	17.744	0.013	0.013	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.027	-0.004	20.826	0.031	0.031	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.024	0.022	18.748	-0.061	-0.061	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.026	0.020	20.940	0.064	0.064	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.004	0.006	23.167	-0.047	-0.047	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.062	0.053	25.217	0.043	0.043	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.085	-0.026	27.518	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.027	0.003	30.015	0.019	0.019	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.053	0.041	33.879	0.010	0.010	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.049	0.039	34.702	0.007	0.007	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.052	-0.023	32.328	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.004	-0.011	27.099	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.013	0.029	27.695	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.016	0.013	23.650	-0.022	-0.022	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.008	-0.001	18.960	0.032	0.032	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.013	0.014	18.958	-0.073	-0.073	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.013	0.011	16.312	0.072	0.072	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.030	-0.002	18.950	0.012	0.012	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.036	0.023	20.790	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.030	0.016	22.429	0.022	0.022	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.755	0.854	22.874	0.323	0.323	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.009	0.017	26.164	0.013	0.013	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.022	0.003	29.222	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.012	-0.006	30.682	0.008	0.008	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.016	0.012	30.702	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.001	-0.006	26.277	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.918	0.962	24.307	0.356	0.356	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.041	0.031	24.797	-0.046	-0.046	0.000	0.000	0.000	0.000
139	A	139	SER	0	0.003	-0.006	25.727	0.012	0.012	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.024	-0.018	27.521	-0.020	-0.020	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.065	0.047	30.710	0.016	0.016	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.066	0.037	33.860	0.008	0.008	0.000	0.000	0.000	0.000
143	A	143	GLY	0	-0.001	0.016	36.422	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.021	0.019	31.804	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.069	-0.010	33.157	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.072	0.015	34.709	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.064	-0.029	29.191	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.001	-0.012	27.824	0.011	0.011	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.024	-0.017	25.396	-0.035	-0.035	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.024	-0.033	21.242	0.036	0.036	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.044	0.024	20.305	-0.101	-0.101	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.022	0.001	19.739	0.045	0.045	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.769	-0.843	19.444	-0.340	-0.340	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.041	0.025	20.009	0.041	0.041	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.815	-0.875	21.150	-0.386	-0.386	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.058	-0.010	23.736	0.023	0.023	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.003	0.002	24.214	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.002	0.014	24.881	0.045	0.045	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.045	0.009	25.928	-0.033	-0.033	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.018	0.013	26.189	0.011	0.011	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.013	0.018	27.995	0.016	0.016	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.006	0.015	29.867	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.018	0.004	30.852	0.008	0.008	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.014	-0.005	32.733	0.018	0.018	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.028	-0.009	35.367	0.010	0.010	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.742	-0.828	33.885	-0.268	-0.268	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.003	-0.010	35.131	0.018	0.018	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.012	0.003	36.524	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.042	-0.023	34.265	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.036	0.031	33.102	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.049	0.007	30.038	-0.023	-0.023	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.058	-0.041	29.995	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.041	0.016	31.692	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.026	-0.003	33.387	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.031	-0.001	34.221	0.009	0.009	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.729	-0.818	32.569	-0.199	-0.199	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.022	-0.001	30.999	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.818	-0.832	34.685	-0.164	-0.164	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.014	0.006	37.079	0.011	0.011	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.001	0.004	37.717	0.013	0.013	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.042	-0.003	36.492	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.061	-0.020	30.419	0.010	0.010	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.057	0.022	34.547	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.039	0.010	36.254	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	PHE	0	0.002	0.001	34.668	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.023	0.024	40.099	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.699	-0.779	41.109	-0.154	-0.154	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.890	0.945	42.525	0.122	0.122	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.039	0.027	43.470	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.008	0.000	44.672	0.007	0.007	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.025	0.006	43.894	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.008	0.015	40.941	0.005	0.005	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.006	0.012	38.954	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.008	0.012	34.718	0.005	0.005	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.022	0.021	36.561	0.008	0.008	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.023	0.018	34.921	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.708	-0.821	28.236	-0.241	-0.241	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.016	0.011	28.654	0.015	0.015	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.004	-0.005	23.135	-0.029	-0.029	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.048	-0.010	22.058	0.027	0.027	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.031	-0.020	21.602	-0.028	-0.028	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.023	0.009	20.088	0.005	0.005	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.019	0.020	17.989	0.026	0.026	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.022	0.011	16.702	-0.044	-0.044	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.004	-0.003	16.545	0.004	0.004	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.028	0.019	14.681	0.051	0.051	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.015	-0.009	12.116	0.083	0.083	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.005	-0.004	11.816	-0.022	-0.022	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.002	-0.028	12.354	0.098	0.098	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.039	0.018	8.321	0.223	0.223	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.002	-0.002	7.441	0.103	0.103	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.020	0.007	8.230	0.355	0.355	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.053	-0.017	5.382	0.529	0.529	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.041	-0.027	2.964	-2.321	-0.513	0.305	-0.935	-1.179	-0.008
215	A	215	GLY	0	0.033	0.034	5.106	0.101	0.141	-0.001	-0.001	-0.038	0.000
216	A	216	ASP	-1	-0.817	-0.894	7.614	-0.264	-0.264	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.886	0.910	10.113	-1.058	-1.058	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.044	-0.029	13.262	-0.015	-0.015	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.008	0.008	12.654	-0.029	-0.029	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.021	0.022	14.840	-0.036	-0.036	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.001	-0.002	18.444	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.952	0.968	22.050	-0.181	-0.181	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.050	-0.008	24.597	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.049	0.007	24.962	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.026	-0.017	26.374	-0.018	-0.018	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.013	-0.006	28.577	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.060	0.019	27.618	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.026	-0.023	29.991	-0.017	-0.017	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.756	-0.827	31.917	0.040	0.040	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.006	0.014	24.754	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.022	0.010	29.258	-0.018	-0.018	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.002	0.019	30.934	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.025	-0.006	28.879	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.005	-0.003	28.200	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.019	0.008	29.440	-0.011	-0.011	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.860	0.951	32.672	0.019	0.019	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.059	-0.047	28.418	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.013	0.000	29.176	-0.015	-0.015	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.028	0.028	22.001	-0.026	-0.026	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.708	-0.770	26.289	-0.161	-0.161	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.011	0.020	27.671	0.008	0.008	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.004	0.008	23.446	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.043	0.010	27.163	0.014	0.014	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.013	-0.011	26.954	0.004	0.004	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.847	-0.892	26.882	-0.074	-0.074	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.014	0.024	23.416	0.010	0.010	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.025	-0.015	22.317	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.826	-0.889	22.514	0.060	0.060	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.044	0.000	19.900	0.015	0.015	0.000	0.000	0.000	0.000
250	A	250	LEU	0	0.008	0.015	17.205	-0.012	-0.012	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.020	0.023	18.046	0.050	0.050	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.024	-0.010	16.392	0.066	0.066	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.071	0.044	11.636	0.096	0.096	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.021	-0.016	14.461	0.120	0.120	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.019	-0.011	17.111	0.069	0.069	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.031	0.002	8.771	-0.198	-0.198	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.018	-0.022	11.312	0.156	0.156	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.011	0.018	13.811	0.051	0.051	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.025	0.004	14.816	-0.031	-0.031	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.041	0.056	18.237	-0.043	-0.043	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.050	0.032	19.942	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.015	-0.003	21.326	-0.019	-0.019	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.740	-0.839	21.426	0.248	0.248	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.023	0.002	14.898	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.069	-0.035	20.030	-0.042	-0.042	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.014	0.009	23.051	-0.022	-0.022	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.039	-0.037	19.145	-0.021	-0.021	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.024	0.002	20.427	-0.024	-0.024	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.874	0.938	21.916	-0.080	-0.080	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.842	-0.902	23.565	0.055	0.055	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.003	0.017	18.141	-0.015	-0.015	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.015	0.012	22.680	-0.021	-0.021	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.013	0.012	25.504	-0.015	-0.015	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.080	-0.058	24.893	0.004	0.004	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.043	0.047	24.059	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.040	-0.009	17.333	0.025	0.025	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.076	-0.045	20.849	0.020	0.020	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.015	0.004	21.631	0.020	0.020	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.846	0.948	16.766	-0.105	-0.105	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.001	-0.013	14.080	-0.046	-0.046	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.017	0.003	12.167	0.106	0.106	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.012	0.016	6.721	-0.179	-0.179	0.000	0.000	0.000	0.000
283	A	283	GLY	0	0.012	0.024	9.805	-0.249	-0.249	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.013	-0.003	12.018	0.049	0.049	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.040	0.015	15.195	0.076	0.076	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.014	-0.009	17.955	0.066	0.066	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.005	-0.008	17.587	-0.045	-0.045	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.693	-0.757	14.882	-0.674	-0.674	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.705	-0.795	17.257	-0.336	-0.336	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.807	-0.889	17.917	-0.442	-0.442	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.023	-0.016	12.145	-0.082	-0.082	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.029	-0.009	15.607	0.071	0.071	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.052	0.004	14.857	-0.080	-0.080	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.010	0.028	14.247	-0.025	-0.025	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.678	-0.774	13.500	-0.775	-0.775	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.023	0.006	9.584	-0.276	-0.276	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.010	0.019	9.434	-0.164	-0.164	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.889	0.960	10.387	1.124	1.124	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.059	-0.028	6.604	-0.707	-0.707	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.008	0.022	5.213	-1.255	-1.255	0.000	0.000	0.000	0.000
301	A	301	SER	0	0.064	0.035	4.757	-0.210	-0.143	-0.001	-0.007	-0.058	0.000
302	A	302	GLY	0	0.033	0.029	6.410	-0.184	-0.184	0.000	0.000	0.000	0.000
303	A	303	NME	0	-0.039	-0.012	8.545	-0.108	-0.108	0.000	0.000	0.000	0.000
304	C	300	ACE	0	0.000	-0.010	45.958	0.002	0.002	0.000	0.000	0.000	0.000
305	C	301	ALA	0	-0.002	-0.001	42.482	-0.003	-0.003	0.000	0.000	0.000	0.000
306	C	302	THR	0	-0.021	-0.016	43.875	0.002	0.002	0.000	0.000	0.000	0.000
307	C	303	VAL	0	0.010	0.006	39.319	-0.007	-0.007	0.000	0.000	0.000	0.000
308	C	304	ARG	1	0.837	0.931	39.192	0.190	0.190	0.000	0.000	0.000	0.000
309	C	305	LEU	0	0.038	0.001	38.890	-0.011	-0.011	0.000	0.000	0.000	0.000
310	C	306	GLN	0	-0.020	0.008	34.076	-0.001	-0.001	0.000	0.000	0.000	0.000
311	C	307	ALA	0	-0.013	-0.004	37.434	-0.012	-0.012	0.000	0.000	0.000	0.000
312	C	308	GLY	0	0.013	-0.008	39.885	-0.003	-0.003	0.000	0.000	0.000	0.000
313	C	309	ASN	0	-0.018	-0.008	40.776	0.008	0.008	0.000	0.000	0.000	0.000
314	C	310	ALA	0	0.011	0.002	43.168	-0.007	-0.007	0.000	0.000	0.000	0.000
315	C	311	NME	0	0.004	0.019	44.428	0.005	0.005	0.000	0.000	0.000	0.000
316	A	401	HOH	0	-0.041	-0.039	15.735	-0.042	-0.042	0.000	0.000	0.000	0.000
317	A	402	HOH	0	-0.045	-0.040	42.481	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	403	HOH	0	-0.013	-0.017	56.077	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	404	HOH	0	-0.036	-0.024	14.921	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	405	HOH	0	-0.014	-0.019	18.276	-0.024	-0.024	0.000	0.000	0.000	0.000
321	A	406	HOH	0	-0.002	-0.012	22.111	0.012	0.012	0.000	0.000	0.000	0.000
322	A	407	HOH	0	-0.021	-0.016	53.902	0.000	0.000	0.000	0.000	0.000	0.000
323	A	408	HOH	0	-0.025	-0.028	37.417	0.002	0.002	0.000	0.000	0.000	0.000
324	A	409	HOH	0	0.016	-0.001	12.218	0.074	0.074	0.000	0.000	0.000	0.000
325	A	410	HOH	0	0.025	0.028	24.711	0.005	0.005	0.000	0.000	0.000	0.000
326	A	411	HOH	0	-0.036	-0.023	9.167	0.101	0.101	0.000	0.000	0.000	0.000
327	A	412	HOH	0	-0.035	-0.044	17.881	-0.010	-0.010	0.000	0.000	0.000	0.000
328	A	413	HOH	0	-0.033	-0.029	10.385	-0.098	-0.098	0.000	0.000	0.000	0.000
329	A	414	HOH	0	-0.040	-0.048	32.195	0.002	0.002	0.000	0.000	0.000	0.000
330	A	415	HOH	0	0.000	-0.009	41.326	0.002	0.002	0.000	0.000	0.000	0.000
331	A	416	HOH	0	0.018	0.007	19.431	0.020	0.020	0.000	0.000	0.000	0.000
332	A	417	HOH	0	-0.002	0.008	28.854	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	418	HOH	0	-0.004	-0.019	51.151	0.002	0.002	0.000	0.000	0.000	0.000
334	A	419	HOH	0	-0.018	-0.010	21.787	0.011	0.011	0.000	0.000	0.000	0.000
335	A	420	HOH	0	0.014	-0.003	22.370	0.013	0.013	0.000	0.000	0.000	0.000
336	A	421	HOH	0	-0.002	-0.022	46.729	0.000	0.000	0.000	0.000	0.000	0.000
337	A	422	HOH	0	-0.017	-0.022	48.310	0.003	0.003	0.000	0.000	0.000	0.000
338	A	423	HOH	0	-0.039	-0.041	29.160	0.004	0.004	0.000	0.000	0.000	0.000
339	A	424	HOH	0	-0.054	-0.039	36.779	0.001	0.001	0.000	0.000	0.000	0.000
340	A	425	HOH	0	-0.012	-0.044	17.297	-0.021	-0.021	0.000	0.000	0.000	0.000
341	A	426	HOH	0	0.010	0.002	46.414	0.001	0.001	0.000	0.000	0.000	0.000
342	A	427	HOH	0	-0.027	-0.020	35.238	0.000	0.000	0.000	0.000	0.000	0.000
343	A	428	HOH	0	0.006	0.009	36.468	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	429	HOH	0	0.022	0.012	23.750	0.005	0.005	0.000	0.000	0.000	0.000
345	A	430	HOH	0	0.007	0.000	24.334	0.013	0.013	0.000	0.000	0.000	0.000
346	A	431	HOH	0	-0.006	-0.002	18.197	-0.040	-0.040	0.000	0.000	0.000	0.000
347	A	432	HOH	0	-0.010	0.001	28.203	-0.008	-0.008	0.000	0.000	0.000	0.000
348	A	433	HOH	0	0.006	0.002	47.905	0.001	0.001	0.000	0.000	0.000	0.000
349	A	434	HOH	0	-0.026	-0.030	31.216	0.000	0.000	0.000	0.000	0.000	0.000
350	A	435	HOH	0	-0.005	-0.006	14.722	-0.040	-0.040	0.000	0.000	0.000	0.000
351	A	436	HOH	0	0.005	-0.004	34.213	-0.007	-0.007	0.000	0.000	0.000	0.000
352	A	437	HOH	0	-0.032	-0.033	22.478	0.001	0.001	0.000	0.000	0.000	0.000
353	A	438	HOH	0	-0.068	-0.037	32.992	0.004	0.004	0.000	0.000	0.000	0.000
354	A	439	HOH	0	-0.010	-0.018	45.717	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	440	HOH	0	0.001	0.016	52.940	0.001	0.001	0.000	0.000	0.000	0.000
356	A	441	HOH	0	-0.009	-0.009	50.598	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	442	HOH	0	-0.023	-0.035	16.513	0.020	0.020	0.000	0.000	0.000	0.000
358	A	443	HOH	0	0.032	0.005	26.699	0.001	0.001	0.000	0.000	0.000	0.000
359	A	444	HOH	0	-0.011	0.002	27.986	0.015	0.015	0.000	0.000	0.000	0.000
360	A	445	HOH	0	-0.002	-0.011	17.805	-0.024	-0.024	0.000	0.000	0.000	0.000
361	A	446	HOH	0	-0.016	-0.013	17.819	0.002	0.002	0.000	0.000	0.000	0.000
362	A	447	HOH	0	0.002	0.012	31.479	0.007	0.007	0.000	0.000	0.000	0.000
363	A	448	HOH	0	-0.015	-0.016	36.744	0.000	0.000	0.000	0.000	0.000	0.000
364	A	449	HOH	0	-0.040	-0.036	40.230	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	450	HOH	0	0.029	0.013	36.931	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	451	HOH	0	0.006	0.011	16.668	0.040	0.040	0.000	0.000	0.000	0.000
367	A	452	HOH	0	-0.020	-0.026	21.048	0.018	0.018	0.000	0.000	0.000	0.000
368	A	453	HOH	0	-0.036	-0.025	3.921	-1.922	-1.790	0.000	-0.079	-0.052	0.000
369	A	454	HOH	0	-0.044	-0.031	28.093	0.003	0.003	0.000	0.000	0.000	0.000
370	A	455	HOH	0	-0.024	-0.029	15.841	-0.050	-0.050	0.000	0.000	0.000	0.000
371	A	456	HOH	0	-0.021	-0.016	40.879	0.001	0.001	0.000	0.000	0.000	0.000
372	A	457	HOH	0	0.009	0.000	53.572	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	458	HOH	0	-0.005	-0.026	27.504	0.001	0.001	0.000	0.000	0.000	0.000
374	A	459	HOH	0	-0.048	-0.048	26.094	0.002	0.002	0.000	0.000	0.000	0.000
375	A	460	HOH	0	-0.009	-0.015	40.071	0.004	0.004	0.000	0.000	0.000	0.000
376	A	461	HOH	0	-0.039	-0.037	52.695	0.000	0.000	0.000	0.000	0.000	0.000
377	A	462	HOH	0	0.000	-0.012	31.960	0.004	0.004	0.000	0.000	0.000	0.000
378	A	463	HOH	0	-0.042	-0.045	23.813	0.009	0.009	0.000	0.000	0.000	0.000
379	A	464	HOH	0	-0.018	-0.013	23.280	0.011	0.011	0.000	0.000	0.000	0.000
380	A	465	HOH	0	-0.031	-0.027	28.008	0.006	0.006	0.000	0.000	0.000	0.000
381	A	466	HOH	0	0.033	0.021	48.559	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	467	HOH	0	-0.035	-0.040	36.532	0.005	0.005	0.000	0.000	0.000	0.000
383	A	468	HOH	0	-0.002	-0.014	55.065	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	469	HOH	0	-0.023	-0.027	50.997	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	470	HOH	0	-0.054	-0.038	13.871	-0.039	-0.039	0.000	0.000	0.000	0.000
386	A	471	HOH	0	-0.016	-0.014	9.813	-0.085	-0.085	0.000	0.000	0.000	0.000
387	A	472	HOH	0	-0.011	-0.013	20.846	-0.012	-0.012	0.000	0.000	0.000	0.000
388	A	473	HOH	0	0.022	0.002	37.951	0.002	0.002	0.000	0.000	0.000	0.000
389	A	474	HOH	0	-0.029	-0.027	24.809	0.004	0.004	0.000	0.000	0.000	0.000
390	A	475	HOH	0	-0.059	-0.052	28.756	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	476	HOH	0	-0.017	-0.019	54.339	0.001	0.001	0.000	0.000	0.000	0.000
392	A	477	HOH	0	0.013	0.003	41.697	0.002	0.002	0.000	0.000	0.000	0.000
393	A	478	HOH	0	-0.015	-0.012	33.010	0.003	0.003	0.000	0.000	0.000	0.000
394	A	479	HOH	0	-0.023	-0.032	32.866	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	480	HOH	0	0.002	-0.015	24.184	0.009	0.009	0.000	0.000	0.000	0.000
396	A	481	HOH	0	-0.017	-0.030	31.388	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	482	HOH	0	-0.029	-0.030	35.011	0.002	0.002	0.000	0.000	0.000	0.000
398	A	483	HOH	0	-0.044	-0.036	24.543	0.007	0.007	0.000	0.000	0.000	0.000
399	A	484	HOH	0	0.014	0.013	56.694	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	485	HOH	0	-0.049	-0.053	45.689	0.002	0.002	0.000	0.000	0.000	0.000
401	A	486	HOH	0	-0.029	-0.027	47.755	0.003	0.003	0.000	0.000	0.000	0.000
402	A	487	HOH	0	0.005	-0.006	17.708	0.029	0.029	0.000	0.000	0.000	0.000
403	A	488	HOH	0	-0.034	-0.044	52.686	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	489	HOH	0	0.010	-0.003	53.943	0.000	0.000	0.000	0.000	0.000	0.000
405	A	490	HOH	0	0.023	-0.001	31.123	-0.004	-0.004	0.000	0.000	0.000	0.000
406	A	491	HOH	0	-0.010	-0.002	24.246	0.014	0.014	0.000	0.000	0.000	0.000
407	A	492	HOH	0	-0.039	-0.029	7.786	-0.049	-0.049	0.000	0.000	0.000	0.000
408	A	493	HOH	0	0.001	-0.008	2.779	-2.328	-0.745	1.051	-1.259	-1.375	-0.017
409	A	494	HOH	0	-0.010	-0.019	21.092	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	495	HOH	0	-0.010	-0.021	28.372	0.006	0.006	0.000	0.000	0.000	0.000
411	A	496	HOH	0	-0.014	-0.017	19.446	-0.006	-0.006	0.000	0.000	0.000	0.000
412	A	497	HOH	0	-0.017	-0.040	16.144	-0.033	-0.033	0.000	0.000	0.000	0.000
413	A	498	HOH	0	-0.050	-0.045	27.314	0.012	0.012	0.000	0.000	0.000	0.000
414	A	499	HOH	0	-0.007	-0.004	21.831	0.007	0.007	0.000	0.000	0.000	0.000
415	A	500	HOH	0	-0.028	-0.017	16.484	-0.054	-0.054	0.000	0.000	0.000	0.000
416	A	501	HOH	0	-0.013	-0.012	28.277	-0.007	-0.007	0.000	0.000	0.000	0.000
417	A	502	HOH	0	-0.031	-0.026	27.764	-0.004	-0.004	0.000	0.000	0.000	0.000
418	A	503	HOH	0	-0.040	-0.043	25.410	-0.006	-0.006	0.000	0.000	0.000	0.000
419	A	504	HOH	0	0.012	0.003	27.715	0.006	0.006	0.000	0.000	0.000	0.000
420	A	505	HOH	0	-0.036	-0.030	14.372	0.024	0.024	0.000	0.000	0.000	0.000
421	A	506	HOH	0	-0.014	-0.014	31.505	0.008	0.008	0.000	0.000	0.000	0.000
422	A	507	HOH	0	-0.006	-0.019	24.681	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	508	HOH	0	-0.043	-0.043	21.203	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	509	HOH	0	-0.012	-0.021	31.883	-0.005	-0.005	0.000	0.000	0.000	0.000
425	A	510	HOH	0	-0.003	0.005	37.813	0.001	0.001	0.000	0.000	0.000	0.000
426	A	511	HOH	0	0.006	0.005	38.899	0.002	0.002	0.000	0.000	0.000	0.000
427	A	512	HOH	0	-0.023	-0.032	54.039	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	513	HOH	0	0.013	0.013	20.908	0.012	0.012	0.000	0.000	0.000	0.000
429	A	514	HOH	0	-0.010	-0.013	45.911	0.001	0.001	0.000	0.000	0.000	0.000
430	A	515	HOH	0	-0.010	-0.024	31.815	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	516	HOH	0	0.001	-0.036	43.137	0.002	0.002	0.000	0.000	0.000	0.000
432	A	517	HOH	0	-0.001	0.003	52.182	0.001	0.001	0.000	0.000	0.000	0.000
433	A	518	HOH	0	-0.032	-0.031	28.520	-0.003	-0.003	0.000	0.000	0.000	0.000
434	A	519	HOH	0	-0.006	0.004	40.607	0.003	0.003	0.000	0.000	0.000	0.000
435	A	520	HOH	0	-0.023	-0.024	11.230	-0.030	-0.030	0.000	0.000	0.000	0.000
436	A	521	HOH	0	0.009	-0.012	38.932	-0.003	-0.003	0.000	0.000	0.000	0.000
437	A	522	HOH	0	-0.025	-0.026	42.679	-0.003	-0.003	0.000	0.000	0.000	0.000
438	A	523	HOH	0	-0.007	-0.020	32.208	-0.005	-0.005	0.000	0.000	0.000	0.000
439	A	524	HOH	0	0.050	0.033	30.386	0.003	0.003	0.000	0.000	0.000	0.000
440	A	525	HOH	0	-0.022	-0.025	33.556	-0.005	-0.005	0.000	0.000	0.000	0.000
441	A	526	HOH	0	0.061	0.038	50.101	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	527	HOH	0	-0.037	-0.028	15.851	0.055	0.055	0.000	0.000	0.000	0.000
443	A	528	HOH	0	0.005	0.001	43.703	-0.003	-0.003	0.000	0.000	0.000	0.000
444	A	529	HOH	0	-0.041	-0.039	1.812	-6.771	-11.264	9.814	-3.134	-2.187	0.013
445	A	530	HOH	0	0.006	-0.002	28.949	-0.009	-0.009	0.000	0.000	0.000	0.000
446	A	531	HOH	0	-0.016	-0.012	22.982	-0.007	-0.007	0.000	0.000	0.000	0.000
447	A	532	HOH	0	0.037	0.023	20.151	0.023	0.023	0.000	0.000	0.000	0.000
448	A	533	HOH	0	0.002	-0.008	31.817	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	534	HOH	0	-0.012	-0.011	41.142	-0.004	-0.004	0.000	0.000	0.000	0.000
450	A	535	HOH	0	0.021	0.011	49.417	0.002	0.002	0.000	0.000	0.000	0.000
451	A	536	HOH	0	-0.027	-0.028	28.203	-0.010	-0.010	0.000	0.000	0.000	0.000
452	A	537	HOH	0	-0.036	-0.038	40.508	0.000	0.000	0.000	0.000	0.000	0.000
453	A	538	HOH	0	-0.043	-0.035	31.325	0.002	0.002	0.000	0.000	0.000	0.000
454	A	539	HOH	0	-0.011	0.000	33.279	0.006	0.006	0.000	0.000	0.000	0.000
455	A	540	HOH	0	0.027	0.019	46.429	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	541	HOH	0	-0.008	-0.013	2.616	0.500	1.330	0.279	-0.616	-0.493	-0.005
457	A	542	HOH	0	-0.040	-0.034	51.006	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	543	HOH	0	-0.007	0.005	32.756	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	544	HOH	0	-0.004	-0.004	17.817	0.027	0.027	0.000	0.000	0.000	0.000
460	A	545	HOH	0	-0.014	-0.022	32.760	-0.004	-0.004	0.000	0.000	0.000	0.000
461	A	546	HOH	0	0.010	0.005	25.006	-0.015	-0.015	0.000	0.000	0.000	0.000
462	A	547	HOH	0	-0.004	-0.006	24.956	-0.013	-0.013	0.000	0.000	0.000	0.000
463	A	548	HOH	0	0.021	-0.032	1.715	-10.660	-27.069	29.045	-9.556	-3.081	0.004
464	A	549	HOH	0	-0.022	-0.016	3.140	-0.118	0.565	0.087	-0.398	-0.371	-0.004
465	A	550	HOH	0	-0.013	-0.016	49.568	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	551	HOH	0	-0.016	-0.006	11.724	-0.081	-0.081	0.000	0.000	0.000	0.000
467	A	552	HOH	0	-0.006	-0.002	45.592	0.003	0.003	0.000	0.000	0.000	0.000
468	A	553	HOH	0	-0.028	-0.032	41.991	0.003	0.003	0.000	0.000	0.000	0.000
469	A	554	HOH	0	0.009	0.000	31.253	0.001	0.001	0.000	0.000	0.000	0.000
470	A	555	HOH	0	-0.048	-0.041	59.067	0.000	0.000	0.000	0.000	0.000	0.000
471	A	556	HOH	0	0.002	-0.006	37.699	0.002	0.002	0.000	0.000	0.000	0.000
472	A	557	HOH	0	-0.006	-0.006	33.909	0.000	0.000	0.000	0.000	0.000	0.000
473	A	558	HOH	0	-0.050	-0.037	35.039	0.005	0.005	0.000	0.000	0.000	0.000
474	A	559	HOH	0	-0.008	-0.015	22.456	-0.018	-0.018	0.000	0.000	0.000	0.000
475	A	560	HOH	0	0.012	0.001	25.876	0.001	0.001	0.000	0.000	0.000	0.000
476	A	561	HOH	0	0.003	0.005	31.484	0.004	0.004	0.000	0.000	0.000	0.000
477	A	562	HOH	0	-0.009	-0.017	29.827	0.007	0.007	0.000	0.000	0.000	0.000
478	A	563	HOH	0	-0.008	-0.004	7.580	-0.219	-0.219	0.000	0.000	0.000	0.000
479	A	564	HOH	0	0.017	0.008	47.131	-0.002	-0.002	0.000	0.000	0.000	0.000
480	A	565	HOH	0	-0.054	-0.035	24.846	-0.003	-0.003	0.000	0.000	0.000	0.000
481	A	566	HOH	0	-0.024	-0.020	34.945	-0.004	-0.004	0.000	0.000	0.000	0.000
482	A	567	HOH	0	0.015	0.003	51.803	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	568	HOH	0	-0.015	-0.015	41.625	0.001	0.001	0.000	0.000	0.000	0.000
484	A	569	HOH	0	-0.002	-0.001	34.242	-0.004	-0.004	0.000	0.000	0.000	0.000
485	A	570	HOH	0	-0.001	0.008	30.901	0.001	0.001	0.000	0.000	0.000	0.000
486	A	571	HOH	0	0.018	0.010	33.396	0.001	0.001	0.000	0.000	0.000	0.000
487	A	572	HOH	0	0.006	-0.006	11.734	-0.067	-0.067	0.000	0.000	0.000	0.000
488	A	573	HOH	0	0.007	-0.002	31.820	-0.010	-0.010	0.000	0.000	0.000	0.000
489	A	574	HOH	0	-0.017	-0.011	21.053	0.007	0.007	0.000	0.000	0.000	0.000
490	A	575	HOH	0	-0.047	-0.049	26.888	-0.011	-0.011	0.000	0.000	0.000	0.000
491	A	576	HOH	0	0.006	-0.011	24.068	0.002	0.002	0.000	0.000	0.000	0.000
492	A	577	HOH	0	-0.035	-0.025	15.395	-0.014	-0.014	0.000	0.000	0.000	0.000
493	A	578	HOH	0	0.023	0.011	51.747	-0.002	-0.002	0.000	0.000	0.000	0.000
494	A	579	HOH	0	0.016	-0.008	38.928	-0.005	-0.005	0.000	0.000	0.000	0.000
495	A	580	HOH	0	-0.019	-0.026	26.392	-0.007	-0.007	0.000	0.000	0.000	0.000
496	A	581	HOH	0	0.010	0.003	18.670	0.009	0.009	0.000	0.000	0.000	0.000
497	A	582	HOH	0	0.009	0.013	28.820	-0.003	-0.003	0.000	0.000	0.000	0.000
498	A	583	HOH	0	-0.001	0.001	48.717	-0.002	-0.002	0.000	0.000	0.000	0.000
499	A	584	HOH	0	-0.041	-0.028	19.098	-0.006	-0.006	0.000	0.000	0.000	0.000
500	A	585	HOH	0	-0.026	-0.023	33.823	-0.007	-0.007	0.000	0.000	0.000	0.000
501	A	586	HOH	0	-0.020	-0.015	53.635	0.000	0.000	0.000	0.000	0.000	0.000
502	A	587	HOH	0	-0.024	-0.019	51.424	0.002	0.002	0.000	0.000	0.000	0.000
503	A	588	HOH	0	0.010	0.010	32.916	0.001	0.001	0.000	0.000	0.000	0.000
504	A	589	HOH	0	0.000	-0.004	14.366	-0.066	-0.066	0.000	0.000	0.000	0.000
505	A	590	HOH	0	-0.004	-0.011	32.894	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	591	HOH	0	0.003	0.002	29.753	0.000	0.000	0.000	0.000	0.000	0.000
507	A	592	HOH	0	-0.012	0.000	8.961	-0.126	-0.126	0.000	0.000	0.000	0.000
508	A	593	HOH	0	-0.043	-0.028	47.572	0.002	0.002	0.000	0.000	0.000	0.000
509	A	594	HOH	0	-0.014	-0.024	19.195	0.001	0.001	0.000	0.000	0.000	0.000
510	A	595	HOH	0	-0.003	-0.014	6.135	-0.538	-0.538	0.000	0.000	0.000	0.000
511	A	596	HOH	0	0.030	0.017	35.258	-0.002	-0.002	0.000	0.000	0.000	0.000
512	A	597	HOH	0	-0.037	-0.031	52.879	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	598	HOH	0	0.030	0.025	22.622	-0.010	-0.010	0.000	0.000	0.000	0.000
514	A	599	HOH	0	0.026	0.013	46.310	-0.002	-0.002	0.000	0.000	0.000	0.000
515	A	600	HOH	0	0.024	0.011	22.888	-0.008	-0.008	0.000	0.000	0.000	0.000
516	A	601	HOH	0	-0.003	-0.004	13.681	-0.083	-0.083	0.000	0.000	0.000	0.000
517	A	602	HOH	0	-0.040	-0.029	10.451	0.061	0.061	0.000	0.000	0.000	0.000
518	A	603	HOH	0	-0.015	-0.013	34.756	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	604	HOH	0	-0.016	-0.021	6.666	-0.441	-0.441	0.000	0.000	0.000	0.000
520	A	605	HOH	0	0.012	0.005	26.820	0.000	0.000	0.000	0.000	0.000	0.000
521	A	606	HOH	0	-0.025	-0.013	23.303	0.011	0.011	0.000	0.000	0.000	0.000
522	A	607	HOH	0	0.013	0.002	36.342	0.002	0.002	0.000	0.000	0.000	0.000
523	A	608	HOH	0	-0.014	-0.008	51.607	0.001	0.001	0.000	0.000	0.000	0.000
524	A	609	HOH	0	-0.024	-0.017	35.821	-0.002	-0.002	0.000	0.000	0.000	0.000
525	A	610	HOH	0	-0.040	-0.024	50.455	0.002	0.002	0.000	0.000	0.000	0.000
526	A	611	HOH	0	-0.017	-0.013	27.810	-0.004	-0.004	0.000	0.000	0.000	0.000
527	A	612	HOH	0	-0.002	-0.005	32.815	-0.003	-0.003	0.000	0.000	0.000	0.000
528	A	613	HOH	0	-0.020	-0.007	26.366	-0.002	-0.002	0.000	0.000	0.000	0.000
529	A	614	HOH	0	0.029	0.002	20.111	-0.030	-0.030	0.000	0.000	0.000	0.000
530	A	615	HOH	0	-0.020	-0.014	37.180	-0.003	-0.003	0.000	0.000	0.000	0.000
531	A	616	HOH	0	-0.017	-0.015	17.068	-0.027	-0.027	0.000	0.000	0.000	0.000
532	A	617	HOH	0	-0.015	-0.010	36.965	-0.001	-0.001	0.000	0.000	0.000	0.000
533	A	618	HOH	0	-0.034	-0.022	50.356	0.002	0.002	0.000	0.000	0.000	0.000
534	A	619	HOH	0	-0.016	-0.024	54.934	0.001	0.001	0.000	0.000	0.000	0.000
535	A	620	HOH	0	-0.017	-0.013	43.853	0.000	0.000	0.000	0.000	0.000	0.000
536	A	621	HOH	0	-0.025	-0.020	34.709	0.007	0.007	0.000	0.000	0.000	0.000
537	A	622	HOH	0	-0.033	-0.032	28.881	0.006	0.006	0.000	0.000	0.000	0.000
538	A	623	HOH	0	-0.002	-0.007	12.630	-0.094	-0.094	0.000	0.000	0.000	0.000
539	A	624	HOH	0	-0.016	-0.013	55.845	0.002	0.002	0.000	0.000	0.000	0.000
540	A	625	HOH	0	-0.016	-0.019	33.952	0.004	0.004	0.000	0.000	0.000	0.000
541	A	626	HOH	0	-0.022	-0.024	45.287	0.002	0.002	0.000	0.000	0.000	0.000
542	A	627	HOH	0	-0.025	-0.028	29.561	0.010	0.010	0.000	0.000	0.000	0.000
543	A	628	HOH	0	-0.002	-0.007	36.632	-0.001	-0.001	0.000	0.000	0.000	0.000
544	A	629	HOH	0	-0.006	-0.006	28.404	-0.009	-0.009	0.000	0.000	0.000	0.000
545	A	630	HOH	0	-0.044	-0.029	29.143	0.003	0.003	0.000	0.000	0.000	0.000
546	A	631	HOH	0	0.002	-0.002	47.815	0.002	0.002	0.000	0.000	0.000	0.000
547	A	632	HOH	0	0.009	0.006	50.284	0.001	0.001	0.000	0.000	0.000	0.000
548	A	633	HOH	0	-0.001	-0.005	19.442	-0.011	-0.011	0.000	0.000	0.000	0.000
549	A	634	HOH	0	0.008	-0.003	55.776	-0.001	-0.001	0.000	0.000	0.000	0.000
550	A	635	HOH	0	-0.025	-0.022	2.520	-3.313	-2.169	0.223	-0.727	-0.641	-0.001
551	A	636	HOH	0	-0.037	-0.030	47.879	0.002	0.002	0.000	0.000	0.000	0.000
552	A	637	HOH	0	-0.010	0.001	18.912	0.015	0.015	0.000	0.000	0.000	0.000
553	A	638	HOH	0	-0.017	-0.023	34.714	0.003	0.003	0.000	0.000	0.000	0.000
554	A	639	HOH	0	0.011	0.005	36.166	-0.004	-0.004	0.000	0.000	0.000	0.000
555	A	640	HOH	0	0.018	-0.004	42.687	0.000	0.000	0.000	0.000	0.000	0.000
556	A	641	HOH	0	-0.021	-0.018	23.869	-0.012	-0.012	0.000	0.000	0.000	0.000
557	A	642	HOH	0	-0.002	0.000	25.730	-0.003	-0.003	0.000	0.000	0.000	0.000
558	A	643	HOH	0	-0.036	-0.040	50.673	-0.001	-0.001	0.000	0.000	0.000	0.000
559	A	644	HOH	0	0.015	0.015	35.616	0.002	0.002	0.000	0.000	0.000	0.000
560	A	645	HOH	0	-0.029	-0.020	26.278	-0.002	-0.002	0.000	0.000	0.000	0.000
561	A	646	HOH	0	-0.063	-0.048	42.932	0.002	0.002	0.000	0.000	0.000	0.000
562	A	647	HOH	0	0.013	0.008	14.100	0.033	0.033	0.000	0.000	0.000	0.000
563	A	648	HOH	0	-0.009	-0.008	43.446	0.000	0.000	0.000	0.000	0.000	0.000
564	A	649	HOH	0	0.038	0.023	26.926	0.009	0.009	0.000	0.000	0.000	0.000
565	A	650	HOH	0	-0.009	-0.003	45.109	0.000	0.000	0.000	0.000	0.000	0.000
566	A	651	HOH	0	-0.016	-0.026	39.113	0.003	0.003	0.000	0.000	0.000	0.000
567	A	652	HOH	0	-0.007	-0.017	33.183	0.001	0.001	0.000	0.000	0.000	0.000
568	A	653	HOH	0	0.000	-0.003	18.916	0.033	0.033	0.000	0.000	0.000	0.000
569	A	654	HOH	0	-0.026	-0.021	45.136	-0.001	-0.001	0.000	0.000	0.000	0.000
570	A	655	HOH	0	0.003	0.000	32.115	0.002	0.002	0.000	0.000	0.000	0.000
571	A	656	HOH	0	-0.019	-0.009	20.654	0.024	0.024	0.000	0.000	0.000	0.000
572	A	657	HOH	0	-0.003	-0.002	53.081	-0.001	-0.001	0.000	0.000	0.000	0.000
573	A	658	HOH	0	-0.004	-0.003	53.828	0.001	0.001	0.000	0.000	0.000	0.000
574	A	659	HOH	0	-0.023	-0.022	28.691	-0.008	-0.008	0.000	0.000	0.000	0.000
575	A	660	HOH	0	-0.005	-0.010	31.314	0.001	0.001	0.000	0.000	0.000	0.000
576	A	661	HOH	0	0.009	-0.002	36.386	-0.003	-0.003	0.000	0.000	0.000	0.000
577	A	662	HOH	0	-0.009	-0.011	21.495	-0.017	-0.017	0.000	0.000	0.000	0.000
578	A	663	HOH	0	0.006	0.001	23.635	0.004	0.004	0.000	0.000	0.000	0.000
579	A	664	HOH	0	-0.002	-0.003	37.026	-0.002	-0.002	0.000	0.000	0.000	0.000
580	A	665	HOH	0	0.012	0.010	7.875	0.093	0.093	0.000	0.000	0.000	0.000
581	A	666	HOH	0	0.006	0.011	43.620	-0.001	-0.001	0.000	0.000	0.000	0.000
582	A	667	HOH	0	0.009	0.010	43.991	-0.002	-0.002	0.000	0.000	0.000	0.000
583	A	668	HOH	0	0.010	0.003	21.754	-0.020	-0.020	0.000	0.000	0.000	0.000
584	A	669	HOH	0	-0.018	-0.016	23.417	0.009	0.009	0.000	0.000	0.000	0.000
585	A	670	HOH	0	-0.001	-0.008	16.813	-0.010	-0.010	0.000	0.000	0.000	0.000
586	A	671	HOH	0	0.059	0.043	30.635	0.001	0.001	0.000	0.000	0.000	0.000
587	A	672	HOH	0	0.002	0.006	41.090	-0.004	-0.004	0.000	0.000	0.000	0.000
588	A	673	HOH	0	-0.022	-0.021	13.623	-0.044	-0.044	0.000	0.000	0.000	0.000
589	A	674	HOH	0	0.024	0.022	32.371	0.002	0.002	0.000	0.000	0.000	0.000
590	A	675	HOH	0	0.013	0.003	24.991	-0.004	-0.004	0.000	0.000	0.000	0.000
591	A	676	HOH	0	-0.009	-0.012	27.106	0.013	0.013	0.000	0.000	0.000	0.000
592	A	677	HOH	0	0.033	0.029	43.690	0.001	0.001	0.000	0.000	0.000	0.000
593	A	678	HOH	0	0.002	-0.002	55.291	-0.002	-0.002	0.000	0.000	0.000	0.000
594	A	679	HOH	0	0.009	0.001	34.393	-0.004	-0.004	0.000	0.000	0.000	0.000
595	A	680	HOH	0	0.026	0.007	21.680	-0.015	-0.015	0.000	0.000	0.000	0.000
596	A	681	HOH	0	0.016	-0.004	21.706	-0.005	-0.005	0.000	0.000	0.000	0.000
597	A	682	HOH	0	-0.021	-0.019	41.370	-0.003	-0.003	0.000	0.000	0.000	0.000
598	A	683	HOH	0	-0.018	-0.013	54.970	-0.001	-0.001	0.000	0.000	0.000	0.000
599	A	684	HOH	0	-0.012	-0.006	34.679	-0.001	-0.001	0.000	0.000	0.000	0.000
600	A	685	HOH	0	0.009	0.002	27.152	-0.011	-0.011	0.000	0.000	0.000	0.000
601	A	686	HOH	0	-0.022	-0.033	29.654	0.006	0.006	0.000	0.000	0.000	0.000
602	A	687	HOH	0	0.000	0.000	16.251	0.057	0.057	0.000	0.000	0.000	0.000
603	A	688	HOH	0	0.000	0.001	33.772	-0.001	-0.001	0.000	0.000	0.000	0.000
604	A	689	HOH	0	-0.023	-0.019	16.813	-0.039	-0.039	0.000	0.000	0.000	0.000
605	A	690	HOH	0	0.016	0.001	35.674	-0.002	-0.002	0.000	0.000	0.000	0.000
606	A	691	HOH	0	-0.023	-0.024	37.008	-0.002	-0.002	0.000	0.000	0.000	0.000
607	A	692	HOH	0	-0.014	-0.008	43.343	0.000	0.000	0.000	0.000	0.000	0.000
608	A	693	HOH	0	-0.003	-0.007	27.235	-0.010	-0.010	0.000	0.000	0.000	0.000
609	A	694	HOH	0	0.002	-0.003	15.723	-0.074	-0.074	0.000	0.000	0.000	0.000
610	A	695	HOH	0	0.031	0.025	29.956	-0.006	-0.006	0.000	0.000	0.000	0.000
611	A	696	HOH	0	-0.022	-0.021	25.563	0.009	0.009	0.000	0.000	0.000	0.000
612	A	697	HOH	0	-0.020	-0.018	25.754	-0.003	-0.003	0.000	0.000	0.000	0.000
613	A	698	HOH	0	-0.004	-0.008	26.266	0.008	0.008	0.000	0.000	0.000	0.000
614	A	699	HOH	0	0.002	0.001	33.171	0.003	0.003	0.000	0.000	0.000	0.000
615	A	700	HOH	0	-0.011	0.002	30.041	0.004	0.004	0.000	0.000	0.000	0.000
616	A	701	HOH	0	0.022	0.020	43.704	-0.002	-0.002	0.000	0.000	0.000	0.000
617	A	702	HOH	0	-0.020	-0.023	25.022	-0.007	-0.007	0.000	0.000	0.000	0.000
618	A	703	HOH	0	0.009	0.000	43.089	-0.002	-0.002	0.000	0.000	0.000	0.000
619	A	704	HOH	0	0.054	0.041	56.757	-0.002	-0.002	0.000	0.000	0.000	0.000
620	A	705	HOH	0	-0.009	-0.007	55.153	-0.001	-0.001	0.000	0.000	0.000	0.000
621	A	706	HOH	0	0.007	-0.003	15.768	-0.017	-0.017	0.000	0.000	0.000	0.000
622	A	707	HOH	0	-0.020	-0.014	33.941	-0.007	-0.007	0.000	0.000	0.000	0.000
623	A	708	HOH	0	0.021	0.017	19.835	-0.001	-0.001	0.000	0.000	0.000	0.000
624	A	709	HOH	0	-0.027	-0.026	39.767	-0.004	-0.004	0.000	0.000	0.000	0.000
625	A	710	HOH	0	-0.028	-0.021	39.855	-0.001	-0.001	0.000	0.000	0.000	0.000
626	C	401	HOH	0	-0.040	-0.038	43.563	0.000	0.000	0.000	0.000	0.000	0.000
627	C	402	HOH	0	-0.038	-0.027	38.735	-0.002	-0.002	0.000	0.000	0.000	0.000
628	C	403	HOH	0	-0.007	-0.007	34.944	0.003	0.003	0.000	0.000	0.000	0.000
629	C	404	HOH	0	-0.037	-0.024	43.469	-0.002	-0.002	0.000	0.000	0.000	0.000

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