FMO DATABASE

FMODB ID: 829KY

Calculation Name: 7VU6-B-Xray347

Preferred Name:

Target Type:

Ligand Name: 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione

ligand 3-letter code: 7YY

PDB ID: 7VU6

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2022-12-05

Reference: C. Watanabe, S. Tanaka, Y. Okiyama, H. Yuki, T. Ohyama, K. Kamisaka, D. Takaya, K. Fukuzawa, T. Honma, Quantum Chemical Interaction Analysis between SARS-CoV-2 Main Protease and Ensitrelvir (Xocova) Compared with Its Initial Screening Hit, To be published.

DOI: 10.26434/chemrxiv-2022-drwc0

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	All crystal waters in PDB.
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Manual
Number of fragment	496
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5176635.971378
FMO2-HF: Nuclear repulsion	5040002.11591
FMO2-HF: Total energy	-136633.855468
FMO2-MP2: Total energy	-137014.357534

3D Structure

Snapshot

Ligand structure

7YY

Ligand Interaction

Ligand binding energy (frag 1-299 : frag 493-496)

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.
-168.683616	-123.343705	80.854638	-37.226159	-88.96839	-0.096982

Interactive mode: IFIE and PIEDA for fragment #493(B:501:7YY)

Summations of interaction energy for fragment #493(B:501:7YY)

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.
-88.591	-89.756	43.891	-15.859	-26.87	0.122

Interaction energy analysis for fragmet #493(B:501:7YY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.551 / q_NPA : -0.424

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].
1	B	3	PHE	0	-0.022	-0.015	28.424	-0.002	-0.002	0.000	0.000	0.000	0.000
2	B	4	ARG	1	0.886	0.931	23.635	-0.576	-0.576	0.000	0.000	0.000	0.000
3	B	5	LYS	1	0.922	0.963	18.650	-0.623	-0.623	0.000	0.000	0.000	0.000
4	B	6	MET	0	-0.011	0.002	22.626	0.046	0.046	0.000	0.000	0.000	0.000
5	B	7	ALA	0	0.027	0.015	18.847	-0.012	-0.012	0.000	0.000	0.000	0.000
6	B	8	PHE	0	-0.018	-0.017	20.508	-0.051	-0.051	0.000	0.000	0.000	0.000
7	B	9	PRO	0	0.001	-0.006	20.831	0.073	0.073	0.000	0.000	0.000	0.000
8	B	10	SER	0	0.030	-0.020	18.161	-0.041	-0.041	0.000	0.000	0.000	0.000
9	B	11	GLY	0	0.013	0.019	19.545	0.047	0.047	0.000	0.000	0.000	0.000
10	B	12	LYS	1	0.857	0.914	21.515	-0.457	-0.457	0.000	0.000	0.000	0.000
11	B	13	VAL	0	0.032	0.035	15.805	-0.040	-0.040	0.000	0.000	0.000	0.000
12	B	14	GLU	-1	-0.755	-0.833	16.865	1.184	1.184	0.000	0.000	0.000	0.000
13	B	15	GLY	0	-0.029	-0.002	17.819	0.057	0.057	0.000	0.000	0.000	0.000
14	B	16	CYS	0	-0.051	-0.014	18.008	-0.121	-0.121	0.000	0.000	0.000	0.000
15	B	17	MET	0	-0.019	0.036	11.318	-0.099	-0.099	0.000	0.000	0.000	0.000
16	B	18	VAL	0	-0.008	0.006	13.632	-0.115	-0.115	0.000	0.000	0.000	0.000
17	B	19	GLN	0	-0.011	-0.005	10.332	0.378	0.378	0.000	0.000	0.000	0.000
18	B	20	VAL	0	-0.009	-0.016	10.764	-0.471	-0.471	0.000	0.000	0.000	0.000
19	B	21	THR	0	-0.022	-0.022	9.553	0.381	0.381	0.000	0.000	0.000	0.000
20	B	22	CYS	-1	-0.702	-0.749	9.704	-1.233	-1.233	0.000	0.000	0.000	0.000
21	B	23	GLY	0	-0.010	0.012	9.948	-0.625	-0.625	0.000	0.000	0.000	0.000
22	B	24	THR	0	-0.010	-0.017	8.648	0.498	0.498	0.000	0.000	0.000	0.000
23	B	25	THR	0	-0.067	-0.010	4.434	0.147	0.217	-0.001	-0.017	-0.052	0.000
24	B	26	THR	0	0.001	0.000	5.509	1.034	1.034	0.000	0.000	0.000	0.000
25	B	27	LEU	0	0.000	0.008	5.353	1.673	1.904	-0.002	-0.013	-0.216	0.000
26	B	28	ASN	0	-0.045	-0.026	5.961	-2.547	-2.547	0.000	0.000	0.000	0.000
27	B	29	GLY	0	0.035	0.005	8.762	-0.504	-0.504	0.000	0.000	0.000	0.000
28	B	30	LEU	0	-0.022	-0.011	12.008	0.164	0.164	0.000	0.000	0.000	0.000
29	B	31	TRP	0	-0.019	-0.019	14.942	-0.164	-0.164	0.000	0.000	0.000	0.000
30	B	32	LEU	0	0.026	0.012	18.408	0.041	0.041	0.000	0.000	0.000	0.000
31	B	33	ASP	-1	-0.702	-0.805	21.394	0.156	0.156	0.000	0.000	0.000	0.000
32	B	34	ASP	-1	-0.851	-0.899	23.637	0.111	0.111	0.000	0.000	0.000	0.000
33	B	35	VAL	0	-0.023	-0.010	19.799	-0.066	-0.066	0.000	0.000	0.000	0.000
34	B	36	VAL	0	-0.016	-0.014	15.057	0.101	0.101	0.000	0.000	0.000	0.000
35	B	37	TYR	0	-0.019	-0.009	15.615	-0.209	-0.209	0.000	0.000	0.000	0.000
36	B	38	CYS	0	0.015	0.001	10.672	0.339	0.339	0.000	0.000	0.000	0.000
37	B	39	PRO	0	0.062	0.038	7.446	-0.337	-0.337	0.000	0.000	0.000	0.000
38	B	40	ARG	1	0.837	0.891	9.623	1.899	1.899	0.000	0.000	0.000	0.000
39	B	41	HIS	0	0.027	0.011	3.782	-5.074	-4.564	0.001	-0.161	-0.350	-0.001
40	B	42	VAL	0	0.003	0.003	6.570	-1.248	-1.248	0.000	0.000	0.000	0.000
41	B	43	ILE	0	0.000	0.002	7.564	0.094	0.094	0.000	0.000	0.000	0.000
42	B	44	CYS	0	-0.069	-0.004	6.867	0.992	0.992	0.000	0.000	0.000	0.000
43	B	45	THR	0	0.014	0.002	7.412	-0.599	-0.599	0.000	0.000	0.000	0.000
44	B	46	SER	0	0.050	-0.017	7.154	-0.913	-0.913	0.000	0.000	0.000	0.000
45	B	47	GLU	-1	-0.925	-0.949	8.240	-3.321	-3.321	0.000	0.000	0.000	0.000
46	B	48	ASP	-1	-0.874	-0.900	9.700	-2.670	-2.670	0.000	0.000	0.000	0.000
47	B	49	MET	0	-0.070	0.000	3.933	-3.115	-2.536	0.009	-0.229	-0.359	-0.003
48	B	50	LEU	0	0.050	0.045	7.053	-0.228	-0.228	0.000	0.000	0.000	0.000
49	B	51	ASN	0	-0.012	-0.018	8.994	0.315	0.315	0.000	0.000	0.000	0.000
50	B	52	PRO	0	0.055	0.061	9.274	0.533	0.533	0.000	0.000	0.000	0.000
51	B	53	ASN	0	0.007	0.008	11.976	0.335	0.335	0.000	0.000	0.000	0.000
52	B	54	TYR	0	0.042	-0.019	8.976	-0.128	-0.128	0.000	0.000	0.000	0.000
53	B	55	GLU	-1	-0.887	-0.953	14.728	-1.301	-1.301	0.000	0.000	0.000	0.000
54	B	56	ASP	-1	-0.866	-0.918	17.706	-1.235	-1.235	0.000	0.000	0.000	0.000
55	B	57	LEU	0	-0.051	-0.037	11.769	0.103	0.103	0.000	0.000	0.000	0.000
56	B	58	LEU	0	-0.008	-0.011	15.885	0.103	0.103	0.000	0.000	0.000	0.000
57	B	59	ILE	0	-0.022	0.002	17.215	0.146	0.146	0.000	0.000	0.000	0.000
58	B	60	ARG	1	0.823	0.910	15.841	1.698	1.698	0.000	0.000	0.000	0.000
59	B	61	LYS	1	0.714	0.807	12.769	1.543	1.543	0.000	0.000	0.000	0.000
60	B	62	SER	0	-0.002	-0.017	18.595	0.108	0.108	0.000	0.000	0.000	0.000
61	B	63	ASN	0	-0.048	-0.037	19.157	-0.066	-0.066	0.000	0.000	0.000	0.000
62	B	64	HIS	0	0.012	0.005	19.624	0.028	0.028	0.000	0.000	0.000	0.000
63	B	65	ASN	0	0.033	0.031	16.204	-0.027	-0.027	0.000	0.000	0.000	0.000
64	B	66	PHE	0	0.043	0.033	13.771	-0.092	-0.092	0.000	0.000	0.000	0.000
65	B	67	LEU	0	-0.003	0.020	14.356	0.093	0.093	0.000	0.000	0.000	0.000
66	B	68	VAL	0	0.011	-0.005	14.171	0.131	0.131	0.000	0.000	0.000	0.000
67	B	69	GLN	0	-0.010	-0.016	15.572	-0.030	-0.030	0.000	0.000	0.000	0.000
68	B	70	ALA	0	0.064	0.046	15.861	0.210	0.210	0.000	0.000	0.000	0.000
69	B	71	GLY	0	0.022	0.001	16.875	-0.118	-0.118	0.000	0.000	0.000	0.000
70	B	72	ASN	0	0.011	-0.006	17.614	0.029	0.029	0.000	0.000	0.000	0.000
71	B	73	VAL	0	-0.019	0.019	20.117	-0.119	-0.119	0.000	0.000	0.000	0.000
72	B	74	GLN	0	-0.001	0.007	19.403	0.012	0.012	0.000	0.000	0.000	0.000
73	B	75	LEU	0	-0.026	0.002	19.206	-0.032	-0.032	0.000	0.000	0.000	0.000
74	B	76	ARG	1	0.886	0.919	20.450	-0.047	-0.047	0.000	0.000	0.000	0.000
75	B	77	VAL	0	0.036	0.029	17.992	0.016	0.016	0.000	0.000	0.000	0.000
76	B	78	ILE	0	-0.106	-0.062	21.458	-0.047	-0.047	0.000	0.000	0.000	0.000
77	B	79	GLY	0	0.055	0.033	22.470	-0.012	-0.012	0.000	0.000	0.000	0.000
78	B	80	HIS	0	-0.066	-0.016	18.331	-0.026	-0.026	0.000	0.000	0.000	0.000
79	B	81	SER	0	0.002	-0.004	19.136	0.037	0.037	0.000	0.000	0.000	0.000
80	B	82	MET	0	-0.032	0.019	15.919	-0.104	-0.104	0.000	0.000	0.000	0.000
81	B	83	GLN	0	-0.024	-0.015	17.693	0.106	0.106	0.000	0.000	0.000	0.000
82	B	84	ASN	0	-0.063	-0.020	17.273	-0.046	-0.046	0.000	0.000	0.000	0.000
83	B	85	CYS	0	-0.032	0.010	11.848	-0.186	-0.186	0.000	0.000	0.000	0.000
84	B	86	VAL	0	0.002	0.008	12.472	-0.211	-0.211	0.000	0.000	0.000	0.000
85	B	87	LEU	0	-0.021	-0.008	12.728	-0.031	-0.031	0.000	0.000	0.000	0.000
86	B	88	LYS	1	0.872	0.925	15.031	0.456	0.456	0.000	0.000	0.000	0.000
87	B	89	LEU	0	0.013	0.007	14.661	-0.092	-0.092	0.000	0.000	0.000	0.000
88	B	90	LYS	1	0.876	0.956	18.798	0.366	0.366	0.000	0.000	0.000	0.000
89	B	91	VAL	0	0.028	0.019	20.254	-0.036	-0.036	0.000	0.000	0.000	0.000
90	B	92	ASP	-1	-0.784	-0.837	23.116	0.121	0.121	0.000	0.000	0.000	0.000
91	B	93	THR	0	-0.007	0.005	24.951	0.003	0.003	0.000	0.000	0.000	0.000
92	B	94	ALA	0	0.034	0.008	24.686	0.020	0.020	0.000	0.000	0.000	0.000
93	B	95	ASN	0	0.019	0.006	20.862	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	96	PRO	0	0.045	0.030	24.335	-0.013	-0.013	0.000	0.000	0.000	0.000
95	B	97	LYS	1	0.902	0.983	22.641	-0.608	-0.608	0.000	0.000	0.000	0.000
96	B	98	THR	0	-0.010	0.019	23.327	0.052	0.052	0.000	0.000	0.000	0.000
97	B	99	PRO	0	0.005	0.028	22.474	-0.036	-0.036	0.000	0.000	0.000	0.000
98	B	100	LYS	1	0.900	0.923	25.481	-0.278	-0.278	0.000	0.000	0.000	0.000
99	B	101	TYR	0	-0.098	-0.059	21.941	0.044	0.044	0.000	0.000	0.000	0.000
100	B	102	LYS	1	0.913	0.955	23.107	-0.268	-0.268	0.000	0.000	0.000	0.000
101	B	103	PHE	0	-0.019	-0.001	19.333	0.068	0.068	0.000	0.000	0.000	0.000
102	B	104	VAL	0	-0.029	-0.018	19.975	-0.036	-0.036	0.000	0.000	0.000	0.000
103	B	105	ARG	1	0.840	0.902	17.036	0.236	0.236	0.000	0.000	0.000	0.000
104	B	106	ILE	0	-0.031	0.003	16.420	-0.002	-0.002	0.000	0.000	0.000	0.000
105	B	107	GLN	0	0.076	0.027	20.002	-0.067	-0.067	0.000	0.000	0.000	0.000
106	B	108	PRO	0	0.046	0.028	19.552	0.048	0.048	0.000	0.000	0.000	0.000
107	B	109	GLY	0	0.019	0.016	20.151	-0.019	-0.019	0.000	0.000	0.000	0.000
108	B	110	GLN	0	-0.003	0.017	20.621	-0.004	-0.004	0.000	0.000	0.000	0.000
109	B	111	THR	0	-0.052	-0.037	18.795	0.014	0.014	0.000	0.000	0.000	0.000
110	B	112	PHE	0	0.004	0.012	12.448	-0.035	-0.035	0.000	0.000	0.000	0.000
111	B	113	SER	0	0.036	0.018	16.669	0.031	0.031	0.000	0.000	0.000	0.000
112	B	114	VAL	0	0.009	0.012	10.045	-0.031	-0.031	0.000	0.000	0.000	0.000
113	B	115	LEU	0	-0.011	-0.002	12.841	-0.003	-0.003	0.000	0.000	0.000	0.000
114	B	116	ALA	0	0.042	0.038	9.369	0.229	0.229	0.000	0.000	0.000	0.000
115	B	117	CYS	0	-0.055	-0.012	8.455	-0.757	-0.757	0.000	0.000	0.000	0.000
116	B	118	TYR	0	0.020	0.015	5.502	1.520	1.520	0.000	0.000	0.000	0.000
117	B	119	ASN	0	-0.027	-0.004	7.601	-1.192	-1.192	0.000	0.000	0.000	0.000
118	B	120	GLY	0	0.051	0.034	9.479	-0.790	-0.790	0.000	0.000	0.000	0.000
119	B	121	SER	0	-0.016	0.005	11.294	-0.667	-0.667	0.000	0.000	0.000	0.000
120	B	122	PRO	0	-0.016	-0.025	11.866	0.456	0.456	0.000	0.000	0.000	0.000
121	B	123	SER	0	-0.067	-0.031	11.184	-0.091	-0.091	0.000	0.000	0.000	0.000
122	B	124	GLY	0	0.058	0.028	13.191	-0.251	-0.251	0.000	0.000	0.000	0.000
123	B	125	VAL	0	-0.028	-0.006	13.868	0.102	0.102	0.000	0.000	0.000	0.000
124	B	126	TYR	0	-0.031	-0.009	9.202	-0.218	-0.218	0.000	0.000	0.000	0.000
125	B	127	GLN	0	0.002	0.016	15.514	0.046	0.046	0.000	0.000	0.000	0.000
126	B	128	CYS	0	-0.022	-0.006	13.164	0.037	0.037	0.000	0.000	0.000	0.000
127	B	129	ALA	0	0.029	0.018	15.592	-0.053	-0.053	0.000	0.000	0.000	0.000
128	B	130	MET	0	0.000	0.034	13.540	0.034	0.034	0.000	0.000	0.000	0.000
129	B	131	ARG	1	0.715	0.818	15.646	-0.375	-0.375	0.000	0.000	0.000	0.000
130	B	132	PRO	0	0.008	-0.003	17.776	-0.040	-0.040	0.000	0.000	0.000	0.000
131	B	133	ASN	0	-0.047	-0.003	15.709	-0.014	-0.014	0.000	0.000	0.000	0.000
132	B	134	PHE	0	0.003	0.000	15.420	-0.045	-0.045	0.000	0.000	0.000	0.000
133	B	135	THR	0	0.016	0.018	11.566	0.001	0.001	0.000	0.000	0.000	0.000
134	B	136	ILE	0	0.008	-0.013	9.484	-0.016	-0.016	0.000	0.000	0.000	0.000
135	B	137	LYS	1	0.880	0.949	10.909	-0.396	-0.396	0.000	0.000	0.000	0.000
136	B	138	GLY	0	0.023	0.016	9.609	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	139	SER	0	-0.008	0.008	9.825	0.122	0.122	0.000	0.000	0.000	0.000
138	B	140	PHE	0	-0.014	-0.017	4.547	-0.041	0.042	-0.002	-0.008	-0.073	0.000
139	B	141	LEU	0	0.036	0.037	6.246	-0.731	-0.731	0.000	0.000	0.000	0.000
140	B	142	ASN	0	0.068	0.037	3.225	1.972	3.192	0.108	-0.552	-0.776	0.004
141	B	143	GLY	0	-0.007	0.016	2.147	-9.719	-9.460	3.993	-1.967	-2.285	0.027
142	B	144	SER	0	0.023	0.007	2.746	-9.091	-8.333	0.625	-0.065	-1.318	0.004
143	B	145	CYS	0	-0.052	-0.005	2.329	-17.159	-14.815	2.996	-1.783	-3.557	0.024
144	B	146	GLY	0	0.042	0.005	3.959	-0.440	-0.045	0.019	-0.186	-0.229	0.002
145	B	147	SER	0	-0.061	-0.027	6.746	-0.628	-0.628	0.000	0.000	0.000	0.000
146	B	148	VAL	0	0.005	-0.008	8.776	-0.621	-0.621	0.000	0.000	0.000	0.000
147	B	149	GLY	0	-0.031	-0.022	11.605	0.129	0.129	0.000	0.000	0.000	0.000
148	B	150	PHE	0	-0.020	-0.033	13.680	-0.120	-0.120	0.000	0.000	0.000	0.000
149	B	151	ASN	0	0.001	-0.006	17.444	0.043	0.043	0.000	0.000	0.000	0.000
150	B	152	ILE	0	-0.017	0.000	21.000	-0.012	-0.012	0.000	0.000	0.000	0.000
151	B	153	ASP	-1	-0.816	-0.857	23.960	0.304	0.304	0.000	0.000	0.000	0.000
152	B	154	TYR	0	0.012	-0.001	27.421	-0.018	-0.018	0.000	0.000	0.000	0.000
153	B	155	ASP	-1	-0.788	-0.861	28.351	0.316	0.316	0.000	0.000	0.000	0.000
154	B	156	CYS	0	-0.014	0.012	25.563	0.005	0.005	0.000	0.000	0.000	0.000
155	B	157	VAL	0	0.027	0.022	20.043	0.009	0.009	0.000	0.000	0.000	0.000
156	B	158	SER	0	-0.021	-0.010	21.747	-0.055	-0.055	0.000	0.000	0.000	0.000
157	B	159	PHE	0	0.032	0.006	16.324	0.051	0.051	0.000	0.000	0.000	0.000
158	B	160	CYS	0	0.005	0.006	16.486	-0.056	-0.056	0.000	0.000	0.000	0.000
159	B	161	TYR	0	-0.013	0.016	7.252	-0.063	-0.063	0.000	0.000	0.000	0.000
160	B	162	MET	0	0.030	0.037	9.458	0.126	0.126	0.000	0.000	0.000	0.000
161	B	163	HIS	0	-0.011	-0.016	3.030	0.508	0.091	0.073	0.906	-0.563	-0.002
162	B	164	HIS	0	-0.004	0.007	5.479	-0.265	-0.125	-0.002	-0.011	-0.127	0.000
163	B	165	MET	0	0.006	0.021	2.266	-5.535	-4.512	4.176	-2.072	-3.127	0.021
164	B	166	GLU	-1	-0.699	-0.794	2.353	-3.717	-4.282	1.096	1.412	-1.943	0.015
165	B	167	LEU	0	0.004	0.031	4.431	-0.158	0.016	-0.001	-0.017	-0.155	0.000
166	B	168	PRO	0	0.027	0.003	7.451	0.218	0.218	0.000	0.000	0.000	0.000
167	B	169	THR	0	-0.039	-0.023	9.741	0.041	0.041	0.000	0.000	0.000	0.000
168	B	170	GLY	0	0.027	0.029	8.952	-0.064	-0.064	0.000	0.000	0.000	0.000
169	B	171	VAL	0	-0.046	0.006	9.714	0.083	0.083	0.000	0.000	0.000	0.000
170	B	172	HIS	0	-0.083	-0.044	5.201	-0.031	0.058	-0.002	0.000	-0.087	0.000
171	B	173	ALA	0	0.057	0.026	6.753	-0.224	-0.224	0.000	0.000	0.000	0.000
172	B	174	GLY	0	0.036	0.002	7.095	-0.193	-0.193	0.000	0.000	0.000	0.000
173	B	175	THR	0	-0.022	0.001	9.236	-0.057	-0.057	0.000	0.000	0.000	0.000
174	B	176	ASP	-1	-0.718	-0.821	12.384	-0.040	-0.040	0.000	0.000	0.000	0.000
175	B	177	LEU	0	0.008	-0.007	14.355	-0.075	-0.075	0.000	0.000	0.000	0.000
176	B	178	GLU	-1	-0.732	-0.765	16.206	-0.157	-0.157	0.000	0.000	0.000	0.000
177	B	179	GLY	0	0.009	0.007	14.370	-0.098	-0.098	0.000	0.000	0.000	0.000
178	B	180	ASN	0	0.011	0.005	15.259	-0.280	-0.280	0.000	0.000	0.000	0.000
179	B	181	PHE	0	0.075	0.021	8.629	0.128	0.128	0.000	0.000	0.000	0.000
180	B	182	TYR	0	-0.093	-0.013	13.215	0.060	0.060	0.000	0.000	0.000	0.000
181	B	183	GLY	0	0.081	0.027	13.539	0.005	0.005	0.000	0.000	0.000	0.000
182	B	184	PRO	0	-0.043	-0.019	15.316	-0.084	-0.084	0.000	0.000	0.000	0.000
183	B	185	PHE	0	-0.048	-0.006	10.332	-0.062	-0.062	0.000	0.000	0.000	0.000
184	B	186	VAL	0	0.011	0.006	10.712	0.029	0.029	0.000	0.000	0.000	0.000
185	B	187	ASP	-1	-0.706	-0.793	7.819	-2.726	-2.726	0.000	0.000	0.000	0.000
186	B	188	ARG	1	0.883	0.950	7.843	1.873	1.873	0.000	0.000	0.000	0.000
187	B	189	GLN	0	0.032	0.022	3.205	-0.624	-0.033	0.041	-0.269	-0.362	-0.002
188	B	190	THR	0	0.005	0.000	5.618	1.096	1.096	0.000	0.000	0.000	0.000
189	B	191	ALA	0	-0.002	0.005	7.847	0.253	0.253	0.000	0.000	0.000	0.000
190	B	192	GLN	0	0.011	0.017	8.133	0.262	0.262	0.000	0.000	0.000	0.000
191	B	193	ALA	0	0.003	-0.010	10.679	0.260	0.260	0.000	0.000	0.000	0.000
192	B	194	ALA	0	0.005	-0.004	12.891	-0.069	-0.069	0.000	0.000	0.000	0.000
193	B	195	GLY	0	0.046	0.036	13.940	-0.062	-0.062	0.000	0.000	0.000	0.000
194	B	196	THR	0	-0.032	-0.025	17.698	0.063	0.063	0.000	0.000	0.000	0.000
195	B	197	ASP	-1	-0.748	-0.842	18.345	0.239	0.239	0.000	0.000	0.000	0.000
196	B	198	THR	0	-0.020	-0.035	20.256	-0.010	-0.010	0.000	0.000	0.000	0.000
197	B	199	THR	0	-0.005	-0.001	22.583	0.036	0.036	0.000	0.000	0.000	0.000
198	B	200	ILE	0	-0.011	0.004	20.438	-0.035	-0.035	0.000	0.000	0.000	0.000
199	B	201	THR	0	0.005	-0.035	24.978	0.021	0.021	0.000	0.000	0.000	0.000
200	B	202	VAL	0	0.022	0.014	26.722	0.007	0.007	0.000	0.000	0.000	0.000
201	B	203	ASN	0	-0.015	-0.018	23.091	-0.021	-0.021	0.000	0.000	0.000	0.000
202	B	204	VAL	0	0.030	0.028	27.333	0.011	0.011	0.000	0.000	0.000	0.000
203	B	205	LEU	0	0.003	-0.003	29.339	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	206	ALA	0	0.009	0.013	29.198	-0.003	-0.003	0.000	0.000	0.000	0.000
205	B	207	TRP	0	0.026	0.006	29.069	0.009	0.009	0.000	0.000	0.000	0.000
206	B	208	LEU	0	0.010	-0.002	31.072	-0.001	-0.001	0.000	0.000	0.000	0.000
207	B	209	TYR	0	-0.008	-0.033	34.381	-0.005	-0.005	0.000	0.000	0.000	0.000
208	B	210	ALA	0	0.008	0.009	32.329	-0.003	-0.003	0.000	0.000	0.000	0.000
209	B	211	ALA	0	0.016	0.017	34.474	0.001	0.001	0.000	0.000	0.000	0.000
210	B	212	VAL	0	0.003	0.006	36.383	-0.006	-0.006	0.000	0.000	0.000	0.000
211	B	213	ILE	0	-0.006	0.019	36.006	-0.006	-0.006	0.000	0.000	0.000	0.000
212	B	214	ASN	0	-0.088	-0.049	35.685	0.001	0.001	0.000	0.000	0.000	0.000
213	B	215	GLY	0	-0.008	0.013	39.319	0.000	0.000	0.000	0.000	0.000	0.000
214	B	216	ASP	-1	-0.790	-0.862	38.278	0.194	0.194	0.000	0.000	0.000	0.000
215	B	217	ARG	1	0.908	0.919	39.750	-0.147	-0.147	0.000	0.000	0.000	0.000
216	B	218	TRP	0	-0.019	-0.020	38.656	-0.016	-0.016	0.000	0.000	0.000	0.000
217	B	219	PHE	0	0.003	0.015	37.964	-0.008	-0.008	0.000	0.000	0.000	0.000
218	B	220	LEU	0	0.010	0.023	40.787	-0.004	-0.004	0.000	0.000	0.000	0.000
219	B	221	ASN	0	-0.021	-0.015	42.933	-0.005	-0.005	0.000	0.000	0.000	0.000
220	B	222	ARG	1	0.948	0.968	45.242	-0.082	-0.082	0.000	0.000	0.000	0.000
221	B	223	PHE	0	-0.049	-0.015	45.376	-0.007	-0.007	0.000	0.000	0.000	0.000
222	B	224	THR	0	0.078	0.006	44.323	0.003	0.003	0.000	0.000	0.000	0.000
223	B	225	THR	0	-0.038	-0.005	40.188	-0.004	-0.004	0.000	0.000	0.000	0.000
224	B	226	THR	0	-0.005	0.017	42.758	0.003	0.003	0.000	0.000	0.000	0.000
225	B	227	LEU	0	0.094	0.023	35.773	0.004	0.004	0.000	0.000	0.000	0.000
226	B	228	ASN	0	-0.010	0.003	37.850	-0.002	-0.002	0.000	0.000	0.000	0.000
227	B	229	ASP	-1	-0.735	-0.821	38.579	0.023	0.023	0.000	0.000	0.000	0.000
228	B	230	PHE	0	-0.014	-0.002	33.552	0.001	0.001	0.000	0.000	0.000	0.000
229	B	231	ASN	0	0.036	0.017	34.287	0.016	0.016	0.000	0.000	0.000	0.000
230	B	232	LEU	0	-0.021	-0.004	34.200	-0.002	-0.002	0.000	0.000	0.000	0.000
231	B	233	VAL	0	-0.009	-0.009	35.882	-0.003	-0.003	0.000	0.000	0.000	0.000
232	B	234	ALA	0	0.036	0.019	31.939	0.004	0.004	0.000	0.000	0.000	0.000
233	B	235	MET	0	0.025	0.012	29.210	0.005	0.005	0.000	0.000	0.000	0.000
234	B	236	LYS	1	0.862	0.951	30.990	-0.020	-0.020	0.000	0.000	0.000	0.000
235	B	237	TYR	0	-0.012	-0.006	31.824	-0.002	-0.002	0.000	0.000	0.000	0.000
236	B	238	ASN	0	-0.030	-0.010	25.022	0.005	0.005	0.000	0.000	0.000	0.000
237	B	239	TYR	0	0.033	0.013	26.762	0.029	0.029	0.000	0.000	0.000	0.000
238	B	240	GLU	-1	-0.739	-0.749	24.729	0.029	0.029	0.000	0.000	0.000	0.000
239	B	241	PRO	0	-0.006	0.031	27.754	0.011	0.011	0.000	0.000	0.000	0.000
240	B	242	LEU	0	-0.021	-0.019	29.650	0.007	0.007	0.000	0.000	0.000	0.000
241	B	243	THR	0	0.055	0.006	28.923	-0.015	-0.015	0.000	0.000	0.000	0.000
242	B	244	GLN	0	0.009	-0.014	31.912	0.007	0.007	0.000	0.000	0.000	0.000
243	B	245	ASP	-1	-0.768	-0.854	29.764	0.052	0.052	0.000	0.000	0.000	0.000
244	B	246	HIS	0	-0.053	-0.010	26.358	0.009	0.009	0.000	0.000	0.000	0.000
245	B	247	VAL	0	0.037	0.023	31.169	0.013	0.013	0.000	0.000	0.000	0.000
246	B	248	ASP	-1	-0.782	-0.859	34.113	0.081	0.081	0.000	0.000	0.000	0.000
247	B	249	ILE	0	-0.059	0.003	28.207	0.011	0.011	0.000	0.000	0.000	0.000
248	B	250	LEU	0	0.024	0.020	31.853	0.018	0.018	0.000	0.000	0.000	0.000
249	B	251	GLY	0	0.032	0.032	34.165	0.001	0.001	0.000	0.000	0.000	0.000
250	B	252	PRO	0	-0.019	-0.007	34.850	-0.001	-0.001	0.000	0.000	0.000	0.000
251	B	253	LEU	0	0.057	0.043	32.393	0.000	0.000	0.000	0.000	0.000	0.000
252	B	254	SER	0	-0.024	-0.005	36.878	-0.006	-0.006	0.000	0.000	0.000	0.000
253	B	255	ALA	0	-0.008	-0.001	39.478	-0.005	-0.005	0.000	0.000	0.000	0.000
254	B	256	GLN	0	0.009	0.006	37.644	-0.001	-0.001	0.000	0.000	0.000	0.000
255	B	257	THR	0	-0.036	-0.031	39.356	-0.002	-0.002	0.000	0.000	0.000	0.000
256	B	258	GLY	0	0.060	0.044	42.116	-0.004	-0.004	0.000	0.000	0.000	0.000
257	B	259	ILE	0	-0.039	0.019	40.985	-0.008	-0.008	0.000	0.000	0.000	0.000
258	B	260	ALA	0	0.040	0.045	41.024	0.005	0.005	0.000	0.000	0.000	0.000
259	B	261	VAL	0	0.035	0.020	36.425	0.003	0.003	0.000	0.000	0.000	0.000
260	B	262	LEU	0	0.002	-0.002	38.815	0.002	0.002	0.000	0.000	0.000	0.000
261	B	263	ASP	-1	-0.743	-0.830	40.781	0.083	0.083	0.000	0.000	0.000	0.000
262	B	264	MET	0	-0.005	0.020	36.518	0.003	0.003	0.000	0.000	0.000	0.000
263	B	265	CYS	0	-0.094	-0.050	36.914	0.004	0.004	0.000	0.000	0.000	0.000
264	B	266	ALA	0	-0.012	-0.001	37.995	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	267	SER	0	0.007	0.006	39.448	0.000	0.000	0.000	0.000	0.000	0.000
266	B	268	LEU	0	0.030	0.014	32.233	0.003	0.003	0.000	0.000	0.000	0.000
267	B	269	LYS	1	0.880	0.926	36.695	-0.062	-0.062	0.000	0.000	0.000	0.000
268	B	270	GLU	-1	-0.838	-0.889	38.260	0.097	0.097	0.000	0.000	0.000	0.000
269	B	271	LEU	0	0.012	0.010	35.949	0.002	0.002	0.000	0.000	0.000	0.000
270	B	272	LEU	0	-0.071	-0.026	32.434	0.005	0.005	0.000	0.000	0.000	0.000
271	B	273	GLN	0	-0.073	-0.033	36.107	-0.002	-0.002	0.000	0.000	0.000	0.000
272	B	274	ASN	0	-0.032	-0.010	39.220	-0.006	-0.006	0.000	0.000	0.000	0.000
273	B	275	GLY	0	0.033	0.052	36.905	0.002	0.002	0.000	0.000	0.000	0.000
274	B	276	MET	0	-0.014	-0.016	34.494	-0.006	-0.006	0.000	0.000	0.000	0.000
275	B	277	ASN	0	-0.062	-0.040	38.256	-0.001	-0.001	0.000	0.000	0.000	0.000
276	B	278	GLY	0	-0.019	0.003	39.208	-0.002	-0.002	0.000	0.000	0.000	0.000
277	B	279	ARG	1	0.902	0.968	38.892	-0.156	-0.156	0.000	0.000	0.000	0.000
278	B	280	THR	0	-0.005	-0.010	35.816	0.002	0.002	0.000	0.000	0.000	0.000
279	B	281	ILE	0	-0.027	-0.013	34.578	-0.013	-0.013	0.000	0.000	0.000	0.000
280	B	282	LEU	0	-0.030	-0.006	32.608	0.014	0.014	0.000	0.000	0.000	0.000
281	B	283	GLY	0	-0.008	0.004	33.381	0.019	0.019	0.000	0.000	0.000	0.000
282	B	284	SER	0	-0.035	-0.017	30.300	0.011	0.011	0.000	0.000	0.000	0.000
283	B	285	ALA	0	0.044	0.016	32.604	-0.017	-0.017	0.000	0.000	0.000	0.000
284	B	286	LEU	0	-0.017	-0.001	27.577	-0.014	-0.014	0.000	0.000	0.000	0.000
285	B	287	LEU	0	0.013	0.012	29.544	0.005	0.005	0.000	0.000	0.000	0.000
286	B	288	GLU	-1	-0.769	-0.859	23.564	0.445	0.445	0.000	0.000	0.000	0.000
287	B	289	ASP	-1	-0.749	-0.824	22.581	0.301	0.301	0.000	0.000	0.000	0.000
288	B	290	GLU	-1	-0.766	-0.867	18.433	0.545	0.545	0.000	0.000	0.000	0.000
289	B	291	PHE	0	-0.001	0.009	22.216	0.046	0.046	0.000	0.000	0.000	0.000
290	B	292	THR	0	-0.016	-0.015	23.294	-0.037	-0.037	0.000	0.000	0.000	0.000
291	B	293	PRO	0	0.066	0.009	26.019	0.010	0.010	0.000	0.000	0.000	0.000
292	B	294	PHE	0	0.001	0.013	26.407	0.001	0.001	0.000	0.000	0.000	0.000
293	B	295	ASP	-1	-0.763	-0.823	23.790	0.429	0.429	0.000	0.000	0.000	0.000
294	B	296	VAL	0	0.043	0.029	27.079	0.009	0.009	0.000	0.000	0.000	0.000
295	B	297	VAL	0	0.012	0.004	30.190	0.000	0.000	0.000	0.000	0.000	0.000
296	B	298	ARG	1	0.836	0.923	25.314	-0.362	-0.362	0.000	0.000	0.000	0.000
297	B	299	GLN	0	0.009	-0.004	26.125	0.001	0.001	0.000	0.000	0.000	0.000
298	B	300	CYS	0	-0.035	0.010	31.121	-0.003	-0.003	0.000	0.000	0.000	0.000
299	B	301	SER	0	-0.030	-0.004	34.377	-0.008	-0.008	0.000	0.000	0.000	0.000
300	B	601	HOH	0	-0.009	-0.012	6.793	0.450	0.450	0.000	0.000	0.000	0.000
301	B	602	HOH	0	-0.032	-0.043	44.492	0.003	0.003	0.000	0.000	0.000	0.000
302	B	603	HOH	0	-0.022	-0.015	31.858	0.000	0.000	0.000	0.000	0.000	0.000
303	B	604	HOH	0	-0.002	-0.011	26.359	0.005	0.005	0.000	0.000	0.000	0.000
304	B	605	HOH	0	-0.062	-0.056	19.778	-0.023	-0.023	0.000	0.000	0.000	0.000
305	B	606	HOH	0	-0.026	-0.025	33.506	-0.003	-0.003	0.000	0.000	0.000	0.000
306	B	607	HOH	0	-0.049	-0.042	27.958	0.008	0.008	0.000	0.000	0.000	0.000
307	B	608	HOH	0	-0.054	-0.041	29.775	-0.005	-0.005	0.000	0.000	0.000	0.000
308	B	609	HOH	0	-0.025	-0.036	45.362	0.003	0.003	0.000	0.000	0.000	0.000
309	B	610	HOH	0	-0.003	-0.004	22.020	-0.006	-0.006	0.000	0.000	0.000	0.000
310	B	611	HOH	0	-0.031	-0.034	23.133	-0.015	-0.015	0.000	0.000	0.000	0.000
311	B	612	HOH	0	-0.034	-0.037	18.137	0.041	0.041	0.000	0.000	0.000	0.000
312	B	613	HOH	0	-0.037	-0.043	27.653	-0.001	-0.001	0.000	0.000	0.000	0.000
313	B	614	HOH	0	-0.019	-0.027	41.873	-0.005	-0.005	0.000	0.000	0.000	0.000
314	B	615	HOH	0	-0.040	-0.054	25.393	-0.012	-0.012	0.000	0.000	0.000	0.000
315	B	616	HOH	0	0.012	0.003	21.200	-0.017	-0.017	0.000	0.000	0.000	0.000
316	B	617	HOH	0	-0.016	-0.027	8.885	-0.023	-0.023	0.000	0.000	0.000	0.000
317	B	618	HOH	0	-0.058	-0.035	45.528	0.001	0.001	0.000	0.000	0.000	0.000
318	B	619	HOH	0	-0.025	-0.012	21.201	0.021	0.021	0.000	0.000	0.000	0.000
319	B	620	HOH	0	-0.033	-0.035	15.693	0.025	0.025	0.000	0.000	0.000	0.000
320	B	621	HOH	0	-0.009	-0.019	43.009	-0.001	-0.001	0.000	0.000	0.000	0.000
321	B	622	HOH	0	-0.049	-0.037	29.022	-0.010	-0.010	0.000	0.000	0.000	0.000
322	B	623	HOH	0	-0.013	-0.030	21.954	0.006	0.006	0.000	0.000	0.000	0.000
323	B	624	HOH	0	-0.013	-0.017	23.893	0.002	0.002	0.000	0.000	0.000	0.000
324	B	625	HOH	0	-0.028	-0.034	19.373	0.024	0.024	0.000	0.000	0.000	0.000
325	B	626	HOH	0	-0.030	-0.025	44.546	-0.002	-0.002	0.000	0.000	0.000	0.000
326	B	627	HOH	0	-0.003	-0.001	44.921	-0.003	-0.003	0.000	0.000	0.000	0.000
327	B	628	HOH	0	-0.017	-0.012	27.376	0.012	0.012	0.000	0.000	0.000	0.000
328	B	629	HOH	0	-0.027	-0.023	17.334	0.024	0.024	0.000	0.000	0.000	0.000
329	B	630	HOH	0	-0.043	-0.036	26.092	-0.013	-0.013	0.000	0.000	0.000	0.000
330	B	631	HOH	0	-0.032	-0.037	11.011	0.242	0.242	0.000	0.000	0.000	0.000
331	B	632	HOH	0	-0.011	-0.013	9.350	0.221	0.221	0.000	0.000	0.000	0.000
332	B	633	HOH	0	-0.030	-0.038	7.245	-0.091	-0.091	0.000	0.000	0.000	0.000
333	B	634	HOH	0	-0.023	-0.035	33.266	-0.002	-0.002	0.000	0.000	0.000	0.000
334	B	635	HOH	0	-0.052	-0.041	40.322	0.000	0.000	0.000	0.000	0.000	0.000
335	B	636	HOH	0	0.022	0.010	4.378	3.273	3.428	0.001	-0.032	-0.125	0.000
336	B	637	HOH	0	-0.021	-0.022	38.310	0.000	0.000	0.000	0.000	0.000	0.000
337	B	638	HOH	0	0.019	0.017	27.777	0.006	0.006	0.000	0.000	0.000	0.000
338	B	639	HOH	0	0.005	0.006	17.323	0.071	0.071	0.000	0.000	0.000	0.000
339	B	640	HOH	0	-0.032	-0.033	22.222	-0.017	-0.017	0.000	0.000	0.000	0.000
340	B	641	HOH	0	-0.029	-0.026	25.431	-0.011	-0.011	0.000	0.000	0.000	0.000
341	B	642	HOH	0	0.021	-0.002	5.277	0.741	0.752	-0.001	0.000	-0.011	0.000
342	B	643	HOH	0	-0.009	-0.019	23.898	-0.011	-0.011	0.000	0.000	0.000	0.000
343	B	644	HOH	0	-0.003	-0.011	44.462	0.000	0.000	0.000	0.000	0.000	0.000
344	B	645	HOH	0	-0.023	-0.032	11.588	0.013	0.013	0.000	0.000	0.000	0.000
345	B	646	HOH	0	-0.028	-0.030	1.960	-5.911	-9.128	9.765	-3.191	-3.357	0.032
346	B	647	HOH	0	-0.007	-0.006	24.266	-0.005	-0.005	0.000	0.000	0.000	0.000
347	B	648	HOH	0	0.006	-0.002	9.602	0.156	0.156	0.000	0.000	0.000	0.000
348	B	649	HOH	0	-0.005	-0.006	36.303	0.004	0.004	0.000	0.000	0.000	0.000
349	B	650	HOH	0	-0.016	-0.029	11.697	-0.050	-0.050	0.000	0.000	0.000	0.000
350	B	651	HOH	0	0.018	0.008	43.935	-0.002	-0.002	0.000	0.000	0.000	0.000
351	B	652	HOH	0	-0.040	-0.031	35.872	-0.001	-0.001	0.000	0.000	0.000	0.000
352	B	653	HOH	0	-0.034	-0.028	5.571	-0.392	-0.392	0.000	0.000	0.000	0.000
353	B	654	HOH	0	-0.037	-0.037	7.253	0.078	0.078	0.000	0.000	0.000	0.000
354	B	655	HOH	0	-0.039	-0.037	14.644	0.106	0.106	0.000	0.000	0.000	0.000
355	B	656	HOH	0	-0.038	-0.037	28.036	0.006	0.006	0.000	0.000	0.000	0.000
356	B	657	HOH	0	0.035	0.017	14.160	-0.010	-0.010	0.000	0.000	0.000	0.000
357	B	658	HOH	0	-0.018	-0.030	25.159	0.003	0.003	0.000	0.000	0.000	0.000
358	B	659	HOH	0	-0.019	-0.027	19.008	0.014	0.014	0.000	0.000	0.000	0.000
359	B	660	HOH	0	-0.020	-0.019	27.380	0.008	0.008	0.000	0.000	0.000	0.000
360	B	661	HOH	0	0.005	-0.005	42.519	-0.002	-0.002	0.000	0.000	0.000	0.000
361	B	662	HOH	0	-0.024	-0.022	21.374	0.030	0.030	0.000	0.000	0.000	0.000
362	B	663	HOH	0	-0.069	-0.050	35.560	0.001	0.001	0.000	0.000	0.000	0.000
363	B	664	HOH	0	0.024	0.003	13.900	-0.019	-0.019	0.000	0.000	0.000	0.000
364	B	665	HOH	0	-0.041	-0.027	20.048	0.045	0.045	0.000	0.000	0.000	0.000
365	B	666	HOH	0	-0.002	0.002	22.816	-0.020	-0.020	0.000	0.000	0.000	0.000
366	B	667	HOH	0	-0.025	-0.017	21.576	-0.012	-0.012	0.000	0.000	0.000	0.000
367	B	668	HOH	0	-0.030	-0.022	44.141	0.000	0.000	0.000	0.000	0.000	0.000
368	B	669	HOH	0	0.012	0.012	23.180	-0.026	-0.026	0.000	0.000	0.000	0.000
369	B	670	HOH	0	-0.023	-0.029	14.757	-0.073	-0.073	0.000	0.000	0.000	0.000
370	B	671	HOH	0	-0.015	-0.008	23.118	-0.028	-0.028	0.000	0.000	0.000	0.000
371	B	672	HOH	0	-0.023	-0.032	8.937	-0.036	-0.036	0.000	0.000	0.000	0.000
372	B	673	HOH	0	-0.009	-0.010	26.716	-0.015	-0.015	0.000	0.000	0.000	0.000
373	B	674	HOH	0	-0.034	-0.028	37.877	0.006	0.006	0.000	0.000	0.000	0.000
374	B	675	HOH	0	-0.052	-0.049	8.194	-0.054	-0.054	0.000	0.000	0.000	0.000
375	B	676	HOH	0	-0.042	-0.032	31.687	0.008	0.008	0.000	0.000	0.000	0.000
376	B	677	HOH	0	-0.007	-0.032	1.912	-9.290	-14.359	10.689	-3.038	-2.582	-0.036
377	B	678	HOH	0	0.001	-0.007	15.191	0.034	0.034	0.000	0.000	0.000	0.000
378	B	679	HOH	0	-0.005	-0.004	23.016	-0.011	-0.011	0.000	0.000	0.000	0.000
379	B	680	HOH	0	-0.009	-0.014	19.000	0.007	0.007	0.000	0.000	0.000	0.000
380	B	681	HOH	0	0.017	0.005	25.647	-0.020	-0.020	0.000	0.000	0.000	0.000
381	B	682	HOH	0	0.006	-0.002	23.980	-0.024	-0.024	0.000	0.000	0.000	0.000
382	B	683	HOH	0	-0.023	-0.020	37.473	0.000	0.000	0.000	0.000	0.000	0.000
383	B	684	HOH	0	-0.026	-0.031	25.110	-0.006	-0.006	0.000	0.000	0.000	0.000
384	B	685	HOH	0	-0.048	-0.040	27.037	-0.011	-0.011	0.000	0.000	0.000	0.000
385	B	686	HOH	0	0.019	0.009	24.418	-0.012	-0.012	0.000	0.000	0.000	0.000
386	B	687	HOH	0	-0.032	-0.050	2.905	-2.804	-0.705	1.054	-1.061	-2.093	-0.007
387	B	688	HOH	0	0.021	0.008	4.033	-1.358	-1.229	0.000	-0.057	-0.072	0.000
388	B	689	HOH	0	-0.006	0.001	30.549	-0.002	-0.002	0.000	0.000	0.000	0.000
389	B	690	HOH	0	-0.028	-0.028	27.001	-0.007	-0.007	0.000	0.000	0.000	0.000
390	B	691	HOH	0	-0.016	-0.034	26.513	0.012	0.012	0.000	0.000	0.000	0.000
391	B	692	HOH	0	-0.008	-0.015	19.625	0.020	0.020	0.000	0.000	0.000	0.000
392	B	693	HOH	0	-0.015	-0.014	19.157	0.027	0.027	0.000	0.000	0.000	0.000
393	B	694	HOH	0	-0.003	-0.011	39.806	-0.003	-0.003	0.000	0.000	0.000	0.000
394	B	695	HOH	0	-0.005	-0.002	13.471	-0.039	-0.039	0.000	0.000	0.000	0.000
395	B	696	HOH	0	0.004	-0.017	18.511	0.010	0.010	0.000	0.000	0.000	0.000
396	B	697	HOH	0	0.001	-0.011	24.009	0.010	0.010	0.000	0.000	0.000	0.000
397	B	698	HOH	0	-0.037	-0.029	38.978	-0.003	-0.003	0.000	0.000	0.000	0.000
398	B	699	HOH	0	-0.069	-0.045	21.239	-0.036	-0.036	0.000	0.000	0.000	0.000
399	B	700	HOH	0	-0.032	-0.023	25.372	0.010	0.010	0.000	0.000	0.000	0.000
400	B	701	HOH	0	0.004	0.003	22.094	0.021	0.021	0.000	0.000	0.000	0.000
401	B	702	HOH	0	0.010	0.000	44.485	-0.002	-0.002	0.000	0.000	0.000	0.000
402	B	703	HOH	0	0.006	0.001	36.570	0.000	0.000	0.000	0.000	0.000	0.000
403	B	704	HOH	0	0.010	-0.001	23.620	0.012	0.012	0.000	0.000	0.000	0.000
404	B	705	HOH	0	-0.006	-0.012	41.124	0.001	0.001	0.000	0.000	0.000	0.000
405	B	706	HOH	0	-0.023	-0.017	24.726	-0.009	-0.009	0.000	0.000	0.000	0.000
406	B	707	HOH	0	0.017	0.011	22.644	-0.007	-0.007	0.000	0.000	0.000	0.000
407	B	708	HOH	0	0.011	0.012	14.055	0.026	0.026	0.000	0.000	0.000	0.000
408	B	709	HOH	0	-0.001	0.005	13.407	0.068	0.068	0.000	0.000	0.000	0.000
409	B	710	HOH	0	-0.011	-0.016	19.786	0.012	0.012	0.000	0.000	0.000	0.000
410	B	711	HOH	0	-0.022	-0.022	20.687	0.000	0.000	0.000	0.000	0.000	0.000
411	B	712	HOH	0	0.014	-0.011	7.902	0.849	0.849	0.000	0.000	0.000	0.000
412	B	713	HOH	0	0.033	0.019	21.483	0.001	0.001	0.000	0.000	0.000	0.000
413	B	714	HOH	0	-0.051	-0.048	26.893	-0.002	-0.002	0.000	0.000	0.000	0.000
414	B	715	HOH	0	-0.013	-0.011	18.917	-0.025	-0.025	0.000	0.000	0.000	0.000
415	B	716	HOH	0	-0.021	-0.030	26.147	0.001	0.001	0.000	0.000	0.000	0.000
416	B	717	HOH	0	-0.012	-0.008	10.411	-0.097	-0.097	0.000	0.000	0.000	0.000
417	B	718	HOH	0	-0.021	-0.023	40.262	0.004	0.004	0.000	0.000	0.000	0.000
418	B	719	HOH	0	-0.016	-0.018	8.848	-0.007	-0.007	0.000	0.000	0.000	0.000
419	B	720	HOH	0	0.003	0.009	40.031	0.000	0.000	0.000	0.000	0.000	0.000
420	B	721	HOH	0	0.002	-0.011	42.089	0.001	0.001	0.000	0.000	0.000	0.000
421	B	722	HOH	0	0.026	0.009	23.303	0.018	0.018	0.000	0.000	0.000	0.000
422	B	723	HOH	0	-0.066	-0.049	21.325	-0.010	-0.010	0.000	0.000	0.000	0.000
423	B	724	HOH	0	0.011	0.002	23.036	0.017	0.017	0.000	0.000	0.000	0.000
424	B	725	HOH	0	-0.002	-0.018	19.795	-0.012	-0.012	0.000	0.000	0.000	0.000
425	B	726	HOH	0	-0.040	-0.036	16.144	-0.025	-0.025	0.000	0.000	0.000	0.000
426	B	727	HOH	0	0.032	0.015	23.456	0.000	0.000	0.000	0.000	0.000	0.000
427	B	728	HOH	0	-0.047	-0.034	45.582	-0.001	-0.001	0.000	0.000	0.000	0.000
428	B	729	HOH	0	-0.022	-0.023	43.822	-0.004	-0.004	0.000	0.000	0.000	0.000
429	B	730	HOH	0	-0.032	-0.029	15.072	-0.073	-0.073	0.000	0.000	0.000	0.000
430	B	731	HOH	0	-0.015	-0.013	19.574	-0.042	-0.042	0.000	0.000	0.000	0.000
431	B	732	HOH	0	0.004	-0.005	27.448	0.006	0.006	0.000	0.000	0.000	0.000
432	B	733	HOH	0	0.003	-0.014	27.222	-0.001	-0.001	0.000	0.000	0.000	0.000
433	B	734	HOH	0	-0.020	-0.032	12.320	0.014	0.014	0.000	0.000	0.000	0.000
434	B	735	HOH	0	-0.017	-0.024	22.775	-0.012	-0.012	0.000	0.000	0.000	0.000
435	B	736	HOH	0	-0.003	-0.011	22.334	-0.012	-0.012	0.000	0.000	0.000	0.000
436	B	737	HOH	0	-0.032	-0.033	5.923	0.227	0.227	0.000	0.000	0.000	0.000
437	B	738	HOH	0	-0.047	-0.041	1.864	-13.351	-16.130	9.257	-3.445	-3.033	0.044
438	B	739	HOH	0	0.014	0.007	7.611	-0.059	-0.059	0.000	0.000	0.000	0.000
439	B	740	HOH	0	0.008	0.008	23.948	-0.012	-0.012	0.000	0.000	0.000	0.000
440	B	741	HOH	0	0.002	-0.028	4.424	-0.634	-0.612	-0.001	-0.003	-0.018	0.000
441	B	742	HOH	0	-0.033	-0.024	40.463	-0.002	-0.002	0.000	0.000	0.000	0.000
442	B	743	HOH	0	0.014	0.001	23.303	0.010	0.010	0.000	0.000	0.000	0.000
443	B	744	HOH	0	0.003	-0.006	28.162	0.009	0.009	0.000	0.000	0.000	0.000
444	B	745	HOH	0	0.010	0.010	31.842	-0.006	-0.006	0.000	0.000	0.000	0.000
445	B	746	HOH	0	0.003	-0.003	17.982	-0.060	-0.060	0.000	0.000	0.000	0.000
446	B	747	HOH	0	-0.010	-0.013	19.676	0.039	0.039	0.000	0.000	0.000	0.000
447	B	748	HOH	0	-0.017	-0.015	6.894	0.245	0.245	0.000	0.000	0.000	0.000
448	B	749	HOH	0	-0.025	-0.021	24.122	-0.010	-0.010	0.000	0.000	0.000	0.000
449	B	750	HOH	0	-0.029	-0.028	24.100	0.005	0.005	0.000	0.000	0.000	0.000
450	B	751	HOH	0	-0.057	-0.054	22.214	0.010	0.010	0.000	0.000	0.000	0.000
451	B	752	HOH	0	0.014	-0.002	11.787	-0.096	-0.096	0.000	0.000	0.000	0.000
452	B	753	HOH	0	-0.069	-0.048	11.475	0.049	0.049	0.000	0.000	0.000	0.000
453	B	754	HOH	0	-0.038	-0.030	5.417	-0.524	-0.524	0.000	0.000	0.000	0.000
454	B	755	HOH	0	0.019	-0.005	8.509	0.273	0.273	0.000	0.000	0.000	0.000
455	B	756	HOH	0	-0.045	-0.039	42.152	0.001	0.001	0.000	0.000	0.000	0.000
456	B	757	HOH	0	0.000	-0.009	27.597	0.008	0.008	0.000	0.000	0.000	0.000
457	B	758	HOH	0	0.013	0.009	22.459	0.032	0.032	0.000	0.000	0.000	0.000
458	B	759	HOH	0	0.009	-0.006	11.340	-0.085	-0.085	0.000	0.000	0.000	0.000
459	B	760	HOH	0	0.001	-0.001	25.203	-0.008	-0.008	0.000	0.000	0.000	0.000
460	B	761	HOH	0	-0.032	-0.031	27.946	0.013	0.013	0.000	0.000	0.000	0.000
461	B	762	HOH	0	-0.010	-0.016	46.425	0.001	0.001	0.000	0.000	0.000	0.000
462	B	763	HOH	0	-0.059	-0.040	44.473	-0.003	-0.003	0.000	0.000	0.000	0.000
463	B	764	HOH	0	-0.021	-0.016	23.998	0.004	0.004	0.000	0.000	0.000	0.000
464	B	765	HOH	0	0.019	0.008	18.765	-0.005	-0.005	0.000	0.000	0.000	0.000
465	B	766	HOH	0	0.010	-0.004	25.644	0.005	0.005	0.000	0.000	0.000	0.000
466	B	767	HOH	0	0.008	-0.004	22.458	-0.024	-0.024	0.000	0.000	0.000	0.000
467	B	768	HOH	0	-0.007	-0.020	24.061	-0.005	-0.005	0.000	0.000	0.000	0.000
468	B	769	HOH	0	0.020	0.006	23.943	0.003	0.003	0.000	0.000	0.000	0.000
469	B	770	HOH	0	-0.023	-0.028	38.207	0.003	0.003	0.000	0.000	0.000	0.000
470	B	771	HOH	0	-0.002	-0.005	26.425	-0.012	-0.012	0.000	0.000	0.000	0.000
471	B	772	HOH	0	-0.031	-0.028	21.674	-0.019	-0.019	0.000	0.000	0.000	0.000
472	B	773	HOH	0	-0.014	-0.018	16.110	-0.065	-0.065	0.000	0.000	0.000	0.000
473	B	774	HOH	0	-0.044	-0.032	26.045	0.003	0.003	0.000	0.000	0.000	0.000
474	B	775	HOH	0	-0.023	-0.023	34.768	0.003	0.003	0.000	0.000	0.000	0.000
475	B	776	HOH	0	-0.026	-0.023	19.565	0.029	0.029	0.000	0.000	0.000	0.000
476	B	777	HOH	0	0.018	0.006	30.492	0.006	0.006	0.000	0.000	0.000	0.000
477	B	778	HOH	0	-0.009	-0.008	24.203	-0.003	-0.003	0.000	0.000	0.000	0.000
478	B	779	HOH	0	0.026	0.017	22.989	-0.020	-0.020	0.000	0.000	0.000	0.000
479	B	780	HOH	0	-0.005	-0.012	23.277	0.013	0.013	0.000	0.000	0.000	0.000
480	B	781	HOH	0	-0.031	-0.042	15.306	-0.030	-0.030	0.000	0.000	0.000	0.000
481	B	782	HOH	0	-0.004	0.000	32.527	0.001	0.001	0.000	0.000	0.000	0.000
482	B	783	HOH	0	-0.024	-0.021	25.550	0.007	0.007	0.000	0.000	0.000	0.000
483	B	784	HOH	0	0.016	0.009	22.359	0.014	0.014	0.000	0.000	0.000	0.000
484	B	785	HOH	0	-0.022	-0.027	12.704	-0.056	-0.056	0.000	0.000	0.000	0.000
485	B	786	HOH	0	0.018	0.000	25.468	0.008	0.008	0.000	0.000	0.000	0.000
486	B	787	HOH	0	-0.008	-0.006	24.722	0.002	0.002	0.000	0.000	0.000	0.000
487	B	788	HOH	0	-0.009	-0.016	32.212	0.001	0.001	0.000	0.000	0.000	0.000
488	B	789	HOH	0	0.008	-0.003	41.433	-0.003	-0.003	0.000	0.000	0.000	0.000
489	B	790	HOH	0	0.011	0.016	22.645	-0.009	-0.009	0.000	0.000	0.000	0.000
490	B	791	HOH	0	-0.023	-0.014	25.608	-0.007	-0.007	0.000	0.000	0.000	0.000
491	B	792	HOH	0	-0.006	-0.006	31.248	0.000	0.000	0.000	0.000	0.000	0.000
492	B	793	HOH	0	0.009	-0.006	33.396	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #493(B:501:7YY)