FMO DATABASE

FMODB ID: N1N6Q

Calculation Name: 7VTH-B-Xray347

Preferred Name:

Target Type:

Ligand Name: 2-[4-[[4-[bis(fluoranyl)methoxy]-2-methyl-phenyl]amino]-2,6-bis(oxidanylidene)-3-[[3,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazin-1-yl]-n-methyl-ethanamide

ligand 3-letter code: 7XB

PDB ID: 7VTH

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

Apendix: None

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	445
LigandResidueName	7XB
LigandFragmentNumber	442
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4923910.750476
FMO2-HF: Nuclear repulsion	4791143.653005
FMO2-HF: Total energy	-132767.097471
FMO2-MP2: Total energy	-133138.057795

3D Structure

Snapshot

Ligand structure

7XB

Ligand Interaction

Ligand binding energy (frag 1-301 : frag 442-445)

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.
-143.882951	-107.380745	76.697782	-37.360037	-75.839941	-0.183413

Interactive mode: IFIE and PIEDA for fragment #442(B:401:7XB)

Summations of interaction energy for fragment #442(B:401:7XB)

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.
-66.657	-70.964	38.94	-10.737	-23.893	0.105

Interaction energy analysis for fragmet #442(B:401:7XB)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.609 / q_NPA : -0.470

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	1	SER	0	-0.011	0.003	35.817	-0.010	-0.010	0.000	0.000	0.000	0.000
2	B	2	GLY	0	-0.038	-0.018	33.259	0.015	0.015	0.000	0.000	0.000	0.000
3	B	3	PHE	0	-0.007	-0.016	27.681	0.000	0.000	0.000	0.000	0.000	0.000
4	B	4	ARG	1	0.881	0.925	23.977	-0.621	-0.621	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.863	0.933	19.050	-0.701	-0.701	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.017	0.007	22.561	0.045	0.045	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.049	0.031	19.057	-0.025	-0.025	0.000	0.000	0.000	0.000
8	B	8	PHE	0	-0.013	-0.014	20.640	-0.060	-0.060	0.000	0.000	0.000	0.000
9	B	9	PRO	0	0.006	-0.006	21.074	0.072	0.072	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.013	-0.027	18.300	-0.042	-0.042	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.047	0.038	19.744	0.042	0.042	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.860	0.927	21.764	-0.468	-0.468	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.055	0.046	16.048	-0.047	-0.047	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.838	-0.903	16.971	1.163	1.163	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.015	0.011	17.770	0.053	0.053	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.070	-0.028	18.130	-0.137	-0.137	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.025	0.033	11.581	-0.104	-0.104	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.014	0.000	13.951	-0.095	-0.095	0.000	0.000	0.000	0.000
19	B	19	GLN	0	0.021	0.016	10.956	0.769	0.769	0.000	0.000	0.000	0.000
20	B	20	VAL	0	0.006	-0.001	11.308	-0.400	-0.400	0.000	0.000	0.000	0.000
21	B	21	THR	0	-0.010	-0.016	10.118	0.148	0.148	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.055	-0.014	10.204	0.036	0.036	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.032	0.029	10.514	-0.508	-0.508	0.000	0.000	0.000	0.000
24	B	24	THR	0	0.001	-0.014	9.179	0.429	0.429	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.055	-0.016	4.784	-0.247	-0.200	-0.002	-0.007	-0.037	0.000
26	B	26	THR	0	-0.014	-0.004	6.069	0.631	0.631	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.033	-0.017	5.729	0.709	0.849	-0.002	-0.005	-0.133	0.000
28	B	28	ASN	0	-0.034	-0.022	6.368	-2.141	-2.141	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.010	-0.003	9.194	-0.417	-0.417	0.000	0.000	0.000	0.000
30	B	30	LEU	0	0.003	0.007	12.402	0.146	0.146	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.004	-0.014	15.334	-0.131	-0.131	0.000	0.000	0.000	0.000
32	B	32	LEU	0	-0.009	0.001	18.729	0.046	0.046	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.748	-0.830	21.684	0.160	0.160	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.810	-0.878	24.030	0.084	0.084	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.005	-0.001	20.177	-0.067	-0.067	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.025	-0.016	15.572	0.103	0.103	0.000	0.000	0.000	0.000
37	B	37	TYR	0	-0.027	-0.025	15.926	-0.181	-0.181	0.000	0.000	0.000	0.000
38	B	38	CYS	0	-0.025	-0.025	11.032	0.286	0.286	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.081	0.042	7.622	-0.307	-0.307	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.829	0.885	10.093	1.723	1.723	0.000	0.000	0.000	0.000
41	B	41	HIS	0	0.018	0.010	4.065	-4.683	-4.343	0.000	-0.083	-0.257	0.000
42	B	42	VAL	0	0.002	0.003	7.017	-1.121	-1.121	0.000	0.000	0.000	0.000
43	B	43	ILE	0	-0.020	-0.015	8.006	0.129	0.129	0.000	0.000	0.000	0.000
44	B	44	CYS	0	-0.049	0.005	7.088	0.917	0.917	0.000	0.000	0.000	0.000
45	B	45	THR	0	-0.018	-0.019	7.875	-0.362	-0.362	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.011	-0.049	7.211	-0.735	-0.735	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.875	-0.907	8.281	-3.314	-3.314	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.819	-0.878	9.919	-2.768	-2.768	0.000	0.000	0.000	0.000
49	B	49	MET	0	-0.060	0.009	4.312	-3.249	-2.742	0.002	-0.202	-0.307	-0.002
50	B	50	LEU	0	-0.011	0.009	6.752	-0.341	-0.341	0.000	0.000	0.000	0.000
51	B	51	ASN	0	0.001	-0.017	8.669	0.236	0.236	0.000	0.000	0.000	0.000
52	B	52	PRO	0	0.049	0.055	9.201	0.467	0.467	0.000	0.000	0.000	0.000
53	B	53	ASN	0	0.044	0.031	11.987	0.381	0.381	0.000	0.000	0.000	0.000
54	B	54	TYR	0	0.041	-0.013	8.957	-0.147	-0.147	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.744	-0.834	14.769	-1.256	-1.256	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.825	-0.877	17.703	-1.244	-1.244	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.011	-0.007	11.781	0.074	0.074	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.015	-0.015	15.929	0.108	0.108	0.000	0.000	0.000	0.000
59	B	59	ILE	0	-0.038	0.004	17.299	0.140	0.140	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.822	0.896	18.148	1.346	1.346	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.833	0.941	13.142	1.909	1.909	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.013	0.012	18.998	0.113	0.113	0.000	0.000	0.000	0.000
63	B	63	ASN	0	-0.009	-0.009	19.622	-0.081	-0.081	0.000	0.000	0.000	0.000
64	B	64	HIS	0	0.073	0.048	19.869	0.034	0.034	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.054	-0.016	16.688	-0.002	-0.002	0.000	0.000	0.000	0.000
66	B	66	PHE	0	0.016	0.013	14.111	-0.163	-0.163	0.000	0.000	0.000	0.000
67	B	67	LEU	0	0.006	0.019	15.013	0.103	0.103	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.011	-0.008	14.765	0.081	0.081	0.000	0.000	0.000	0.000
69	B	69	GLN	0	-0.027	-0.007	16.192	-0.158	-0.158	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.047	0.024	16.376	0.203	0.203	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.029	0.015	17.595	-0.099	-0.099	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.006	-0.015	19.102	0.062	0.062	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.037	-0.006	21.807	-0.075	-0.075	0.000	0.000	0.000	0.000
74	B	74	GLN	0	0.009	0.007	18.253	-0.018	-0.018	0.000	0.000	0.000	0.000
75	B	75	LEU	0	0.017	0.021	19.721	-0.039	-0.039	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.925	0.956	21.575	0.102	0.102	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.030	0.023	18.585	0.019	0.019	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.062	-0.037	22.049	-0.047	-0.047	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.023	0.022	22.990	-0.009	-0.009	0.000	0.000	0.000	0.000
80	B	80	HIS	0	-0.003	0.016	18.736	-0.045	-0.045	0.000	0.000	0.000	0.000
81	B	81	SER	0	-0.011	0.008	19.606	-0.002	-0.002	0.000	0.000	0.000	0.000
82	B	82	MET	0	-0.013	0.019	15.960	-0.107	-0.107	0.000	0.000	0.000	0.000
83	B	83	GLN	0	0.012	0.004	17.953	0.086	0.086	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.043	-0.004	17.278	-0.023	-0.023	0.000	0.000	0.000	0.000
85	B	85	CYS	0	-0.015	-0.001	11.852	-0.180	-0.180	0.000	0.000	0.000	0.000
86	B	86	VAL	0	0.003	0.003	12.445	-0.157	-0.157	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.010	-0.005	13.196	-0.084	-0.084	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.909	0.955	15.596	0.392	0.392	0.000	0.000	0.000	0.000
89	B	89	LEU	0	0.001	0.006	15.176	-0.081	-0.081	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.848	0.946	19.386	0.122	0.122	0.000	0.000	0.000	0.000
91	B	91	VAL	0	0.015	0.000	20.866	-0.040	-0.040	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.866	-0.935	23.715	0.087	0.087	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.044	-0.010	25.448	0.011	0.011	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.017	-0.009	25.024	0.016	0.016	0.000	0.000	0.000	0.000
95	B	95	ASN	0	-0.018	-0.029	21.361	0.006	0.006	0.000	0.000	0.000	0.000
96	B	96	PRO	0	-0.002	-0.009	24.582	-0.004	-0.004	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.823	0.909	21.704	-0.641	-0.641	0.000	0.000	0.000	0.000
98	B	98	THR	0	0.067	0.061	23.583	0.069	0.069	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.037	0.011	22.562	-0.034	-0.034	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.887	0.911	25.624	-0.293	-0.293	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.047	-0.040	22.370	0.043	0.043	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.832	0.918	23.424	-0.312	-0.312	0.000	0.000	0.000	0.000
103	B	103	PHE	0	-0.003	0.008	19.749	0.067	0.067	0.000	0.000	0.000	0.000
104	B	104	VAL	0	-0.012	-0.011	20.350	-0.038	-0.038	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.809	0.886	17.078	0.134	0.134	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.051	-0.022	16.738	-0.007	-0.007	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.050	0.036	20.087	-0.043	-0.043	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.021	0.011	19.919	0.041	0.041	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.016	0.003	20.444	-0.017	-0.017	0.000	0.000	0.000	0.000
110	B	110	GLN	0	-0.019	-0.014	21.070	0.030	0.030	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.057	-0.047	18.908	0.024	0.024	0.000	0.000	0.000	0.000
112	B	112	PHE	0	-0.005	0.001	12.637	-0.039	-0.039	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.019	0.006	16.866	0.035	0.035	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.016	0.024	10.275	-0.042	-0.042	0.000	0.000	0.000	0.000
115	B	115	LEU	0	-0.011	-0.001	13.211	-0.005	-0.005	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.072	0.054	9.447	0.223	0.223	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.070	-0.021	8.689	-0.706	-0.706	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.060	0.037	5.326	1.766	1.766	0.000	0.000	0.000	0.000
119	B	119	ASN	0	0.000	-0.005	8.108	-0.587	-0.587	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.016	0.012	9.922	-0.725	-0.725	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.046	-0.017	11.586	-0.601	-0.601	0.000	0.000	0.000	0.000
122	B	122	PRO	0	0.005	-0.017	11.921	0.505	0.505	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.034	-0.002	11.288	-0.044	-0.044	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.067	0.035	13.555	-0.210	-0.210	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.024	-0.001	14.018	0.134	0.134	0.000	0.000	0.000	0.000
126	B	126	TYR	0	0.018	0.021	9.557	-0.212	-0.212	0.000	0.000	0.000	0.000
127	B	127	GLN	0	0.029	0.034	15.696	0.086	0.086	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.034	-0.017	13.370	0.094	0.094	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.043	0.027	15.834	-0.062	-0.062	0.000	0.000	0.000	0.000
130	B	130	MET	0	-0.008	0.024	13.756	0.036	0.036	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.730	0.839	15.626	-0.490	-0.490	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.058	0.036	17.863	-0.039	-0.039	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.079	-0.013	16.009	-0.017	-0.017	0.000	0.000	0.000	0.000
134	B	134	PHE	0	-0.011	-0.012	15.561	-0.033	-0.033	0.000	0.000	0.000	0.000
135	B	135	THR	0	0.004	0.014	11.543	0.004	0.004	0.000	0.000	0.000	0.000
136	B	136	ILE	0	-0.016	-0.014	9.638	-0.037	-0.037	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.898	0.947	10.940	-0.511	-0.511	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.051	0.040	9.672	-0.024	-0.024	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.020	-0.015	9.534	-0.074	-0.074	0.000	0.000	0.000	0.000
140	B	140	PHE	0	-0.021	-0.014	4.315	0.015	0.137	-0.001	-0.014	-0.107	0.000
141	B	141	LEU	0	0.065	0.042	5.633	-0.732	-0.695	-0.002	-0.009	-0.026	0.000
142	B	142	ASN	0	0.005	0.000	2.413	2.078	4.696	4.651	-2.175	-5.095	0.019
143	B	143	GLY	0	0.004	0.005	1.824	-13.590	-19.207	12.571	-3.223	-3.730	0.053
144	B	144	SER	0	0.024	0.018	2.632	-11.794	-10.378	0.603	-0.562	-1.456	0.008
145	B	145	CYS	0	-0.089	-0.014	2.578	-10.130	-12.753	9.480	-1.314	-5.544	0.035
146	B	146	GLY	0	0.053	0.003	4.265	-0.593	-0.352	0.004	-0.104	-0.142	0.000
147	B	147	SER	0	-0.044	-0.016	6.916	-0.625	-0.625	0.000	0.000	0.000	0.000
148	B	148	VAL	0	0.000	-0.009	9.085	-0.518	-0.518	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.021	-0.022	12.026	0.117	0.117	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.032	-0.040	14.029	-0.141	-0.141	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.032	0.005	17.762	0.050	0.050	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.030	-0.007	21.285	-0.008	-0.008	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.754	-0.867	24.235	0.317	0.317	0.000	0.000	0.000	0.000
154	B	154	TYR	0	0.011	-0.002	27.857	-0.015	-0.015	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.803	-0.877	28.899	0.330	0.330	0.000	0.000	0.000	0.000
156	B	156	CYS	0	-0.021	0.007	26.104	0.003	0.003	0.000	0.000	0.000	0.000
157	B	157	VAL	0	0.005	0.012	20.472	0.012	0.012	0.000	0.000	0.000	0.000
158	B	158	SER	0	0.019	0.022	22.094	-0.057	-0.057	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.019	0.003	16.734	0.049	0.049	0.000	0.000	0.000	0.000
160	B	160	CYS	0	0.012	0.017	16.091	-0.058	-0.058	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.018	0.019	7.443	-0.071	-0.071	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.023	0.032	9.625	0.108	0.108	0.000	0.000	0.000	0.000
163	B	163	HIS	0	0.000	-0.007	3.093	0.380	0.473	0.045	0.311	-0.448	-0.002
164	B	164	HIS	0	-0.042	-0.006	5.640	-0.126	-0.008	-0.002	-0.011	-0.105	0.000
165	B	165	MET	0	-0.003	0.018	2.447	-4.357	-2.928	1.923	-1.089	-2.263	0.015
166	B	166	GLU	-1	-0.845	-0.912	2.598	-2.208	-1.556	0.456	0.357	-1.465	0.008
167	B	167	LEU	0	-0.019	0.002	4.533	-0.160	-0.015	-0.001	-0.009	-0.134	0.000
168	B	168	PRO	0	0.047	0.010	7.586	0.229	0.229	0.000	0.000	0.000	0.000
169	B	169	THR	0	-0.031	-0.011	9.844	-0.012	-0.012	0.000	0.000	0.000	0.000
170	B	170	GLY	0	0.017	0.026	8.879	-0.082	-0.082	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.044	0.000	9.742	-0.028	-0.028	0.000	0.000	0.000	0.000
172	B	172	HIS	0	-0.036	-0.038	5.275	-0.026	0.045	-0.002	-0.001	-0.068	0.000
173	B	173	ALA	0	0.066	0.029	6.981	-0.179	-0.179	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.009	-0.009	7.117	-0.124	-0.124	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.022	0.005	9.392	-0.081	-0.081	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.718	-0.818	12.573	0.073	0.073	0.000	0.000	0.000	0.000
177	B	177	LEU	0	-0.005	-0.015	14.735	-0.056	-0.056	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.849	-0.854	16.607	-0.107	-0.107	0.000	0.000	0.000	0.000
179	B	179	GLY	0	0.033	0.022	14.688	-0.090	-0.090	0.000	0.000	0.000	0.000
180	B	180	ASN	0	0.008	0.001	15.212	-0.262	-0.262	0.000	0.000	0.000	0.000
181	B	181	PHE	0	0.042	0.005	8.589	0.117	0.117	0.000	0.000	0.000	0.000
182	B	182	TYR	0	-0.037	0.003	13.322	0.019	0.019	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.077	0.036	13.677	0.013	0.013	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.041	-0.012	15.074	-0.073	-0.073	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.026	0.005	10.269	-0.058	-0.058	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.026	0.012	10.608	0.015	0.015	0.000	0.000	0.000	0.000
187	B	187	ASP	-1	-0.709	-0.798	7.674	-2.297	-2.297	0.000	0.000	0.000	0.000
188	B	188	ARG	1	0.861	0.926	7.739	1.727	1.727	0.000	0.000	0.000	0.000
189	B	189	GLN	0	0.006	0.010	4.916	-1.399	-1.297	-0.002	-0.006	-0.093	0.000
190	B	190	THR	0	0.008	-0.007	8.240	0.268	0.268	0.000	0.000	0.000	0.000
191	B	191	ALA	0	-0.001	-0.009	10.697	0.072	0.072	0.000	0.000	0.000	0.000
192	B	192	GLN	0	-0.038	-0.002	7.961	0.368	0.368	0.000	0.000	0.000	0.000
193	B	193	ALA	0	0.049	0.022	11.174	0.080	0.080	0.000	0.000	0.000	0.000
194	B	194	ALA	0	-0.008	0.006	12.758	-0.073	-0.073	0.000	0.000	0.000	0.000
195	B	195	GLY	0	0.033	0.024	14.218	-0.032	-0.032	0.000	0.000	0.000	0.000
196	B	196	THR	0	0.022	0.008	17.838	0.065	0.065	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.795	-0.898	18.623	0.362	0.362	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.021	-0.020	20.625	-0.010	-0.010	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.028	-0.025	22.671	0.043	0.043	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.024	-0.008	20.880	-0.039	-0.039	0.000	0.000	0.000	0.000
201	B	201	THR	0	0.015	-0.043	25.402	0.021	0.021	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.022	0.007	27.945	0.005	0.005	0.000	0.000	0.000	0.000
203	B	203	ASN	0	0.005	-0.007	23.527	-0.023	-0.023	0.000	0.000	0.000	0.000
204	B	204	VAL	0	0.001	0.026	27.498	0.012	0.012	0.000	0.000	0.000	0.000
205	B	205	LEU	0	-0.008	-0.003	29.222	0.001	0.001	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.020	0.022	29.369	-0.003	-0.003	0.000	0.000	0.000	0.000
207	B	207	TRP	0	-0.004	0.007	28.313	-0.007	-0.007	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.019	-0.002	30.471	0.001	0.001	0.000	0.000	0.000	0.000
209	B	209	TYR	0	0.006	-0.022	33.821	-0.006	-0.006	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.030	0.016	31.709	-0.004	-0.004	0.000	0.000	0.000	0.000
211	B	211	ALA	0	-0.017	-0.008	33.669	0.002	0.002	0.000	0.000	0.000	0.000
212	B	212	VAL	0	0.014	0.019	35.011	-0.006	-0.006	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.010	0.005	35.801	-0.007	-0.007	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.037	-0.032	33.994	0.004	0.004	0.000	0.000	0.000	0.000
215	B	215	GLY	0	-0.005	0.008	37.475	0.002	0.002	0.000	0.000	0.000	0.000
216	B	216	ASP	-1	-0.797	-0.859	35.856	0.277	0.277	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.847	0.885	38.798	-0.221	-0.221	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.040	-0.009	36.297	-0.018	-0.018	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.007	0.008	36.788	-0.009	-0.009	0.000	0.000	0.000	0.000
220	B	220	LEU	0	0.007	0.025	40.229	-0.005	-0.005	0.000	0.000	0.000	0.000
221	B	221	ASN	0	-0.002	0.007	42.276	-0.012	-0.012	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.990	0.994	44.906	-0.111	-0.111	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.083	-0.034	44.997	-0.009	-0.009	0.000	0.000	0.000	0.000
224	B	224	THR	0	0.056	0.000	44.792	0.004	0.004	0.000	0.000	0.000	0.000
225	B	225	THR	0	-0.051	-0.034	40.992	-0.004	-0.004	0.000	0.000	0.000	0.000
226	B	226	THR	0	0.035	0.025	43.787	-0.003	-0.003	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.068	0.037	37.376	0.004	0.004	0.000	0.000	0.000	0.000
228	B	228	ASN	0	0.011	0.004	39.517	0.000	0.000	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.826	-0.894	40.600	0.099	0.099	0.000	0.000	0.000	0.000
230	B	230	PHE	0	0.036	0.014	34.237	0.003	0.003	0.000	0.000	0.000	0.000
231	B	231	ASN	0	-0.010	-0.008	35.159	0.011	0.011	0.000	0.000	0.000	0.000
232	B	232	LEU	0	0.034	0.038	35.975	0.000	0.000	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.029	-0.008	36.258	0.001	0.001	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.006	-0.005	32.537	0.006	0.006	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.011	0.021	32.135	0.005	0.005	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.867	0.941	32.236	-0.116	-0.116	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.090	-0.052	31.720	-0.003	-0.003	0.000	0.000	0.000	0.000
238	B	238	ASN	0	0.008	0.024	26.972	0.009	0.009	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.036	0.025	27.242	0.030	0.030	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.774	-0.775	25.616	0.121	0.121	0.000	0.000	0.000	0.000
241	B	241	PRO	0	0.022	0.038	28.670	0.009	0.009	0.000	0.000	0.000	0.000
242	B	242	LEU	0	-0.028	0.012	31.105	0.012	0.012	0.000	0.000	0.000	0.000
243	B	243	THR	0	0.074	0.015	32.685	-0.015	-0.015	0.000	0.000	0.000	0.000
244	B	244	GLN	0	0.039	-0.010	35.135	0.009	0.009	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.819	-0.886	33.855	0.096	0.096	0.000	0.000	0.000	0.000
246	B	246	HIS	0	-0.016	0.003	29.037	0.006	0.006	0.000	0.000	0.000	0.000
247	B	247	VAL	0	-0.010	-0.008	33.728	0.014	0.014	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.797	-0.857	37.151	0.118	0.118	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.038	-0.013	30.910	0.009	0.009	0.000	0.000	0.000	0.000
250	B	250	LEU	0	-0.015	0.002	32.495	0.016	0.016	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.047	0.036	35.608	0.003	0.003	0.000	0.000	0.000	0.000
252	B	252	PRO	0	-0.031	-0.024	36.539	-0.002	-0.002	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.041	0.028	32.844	0.002	0.002	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.047	-0.019	37.555	-0.004	-0.004	0.000	0.000	0.000	0.000
255	B	255	ALA	0	-0.020	-0.014	40.413	-0.005	-0.005	0.000	0.000	0.000	0.000
256	B	256	GLN	0	-0.064	-0.019	37.933	-0.001	-0.001	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.043	-0.054	39.024	-0.001	-0.001	0.000	0.000	0.000	0.000
258	B	258	GLY	0	0.017	0.027	42.116	-0.004	-0.004	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.006	0.020	41.180	-0.007	-0.007	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.066	0.061	41.652	0.006	0.006	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.069	0.033	37.423	0.003	0.003	0.000	0.000	0.000	0.000
262	B	262	LEU	0	-0.010	-0.011	39.493	0.004	0.004	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.807	-0.888	41.777	0.126	0.126	0.000	0.000	0.000	0.000
264	B	264	MET	0	-0.027	0.001	36.740	0.005	0.005	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.065	-0.040	37.358	0.008	0.008	0.000	0.000	0.000	0.000
266	B	266	ALA	0	0.014	0.017	38.428	0.000	0.000	0.000	0.000	0.000	0.000
267	B	267	SER	0	0.003	-0.002	39.297	0.000	0.000	0.000	0.000	0.000	0.000
268	B	268	LEU	0	0.012	0.004	32.391	0.005	0.005	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.853	0.921	36.269	-0.107	-0.107	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.825	-0.901	38.277	0.133	0.133	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.019	0.007	34.835	0.002	0.002	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.033	0.003	31.738	0.006	0.006	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.024	-0.008	35.239	-0.008	-0.008	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.070	-0.031	38.501	-0.010	-0.010	0.000	0.000	0.000	0.000
275	B	275	GLY	0	0.042	0.045	35.176	0.004	0.004	0.000	0.000	0.000	0.000
276	B	276	MET	0	0.030	0.036	32.209	-0.006	-0.006	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.072	-0.044	36.301	-0.002	-0.002	0.000	0.000	0.000	0.000
278	B	278	GLY	0	0.031	0.015	36.034	-0.005	-0.005	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.881	0.967	36.978	-0.197	-0.197	0.000	0.000	0.000	0.000
280	B	280	THR	0	-0.005	-0.010	32.932	0.013	0.013	0.000	0.000	0.000	0.000
281	B	281	ILE	0	-0.006	0.015	32.609	-0.019	-0.019	0.000	0.000	0.000	0.000
282	B	282	LEU	0	0.011	-0.002	30.776	0.021	0.021	0.000	0.000	0.000	0.000
283	B	283	GLY	0	0.000	0.006	30.145	0.029	0.029	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.009	0.014	27.837	0.031	0.031	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.035	-0.002	28.963	-0.028	-0.028	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.044	-0.016	25.147	-0.021	-0.021	0.000	0.000	0.000	0.000
287	B	287	LEU	0	-0.004	-0.010	28.686	0.008	0.008	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.708	-0.815	22.542	0.563	0.563	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.746	-0.802	22.348	0.384	0.384	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.792	-0.878	17.851	0.677	0.677	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.030	-0.008	22.087	0.036	0.036	0.000	0.000	0.000	0.000
292	B	292	THR	0	0.006	-0.002	23.577	-0.042	-0.042	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.038	-0.009	26.246	0.010	0.010	0.000	0.000	0.000	0.000
294	B	294	PHE	0	-0.014	0.003	25.997	-0.004	-0.004	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.715	-0.794	23.934	0.482	0.482	0.000	0.000	0.000	0.000
296	B	296	VAL	0	0.021	0.013	27.118	0.014	0.014	0.000	0.000	0.000	0.000
297	B	297	VAL	0	0.010	0.005	30.239	-0.001	-0.001	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.796	0.889	23.598	-0.549	-0.549	0.000	0.000	0.000	0.000
299	B	299	GLN	0	-0.020	-0.032	26.632	0.003	0.003	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.054	-0.003	31.029	-0.002	-0.002	0.000	0.000	0.000	0.000
301	B	301	SER	0	-0.026	-0.005	34.324	-0.027	-0.027	0.000	0.000	0.000	0.000
302	B	501	HOH	0	-0.022	0.003	28.237	0.017	0.017	0.000	0.000	0.000	0.000
303	B	502	HOH	0	-0.011	-0.007	27.024	-0.007	-0.007	0.000	0.000	0.000	0.000
304	B	503	HOH	0	-0.030	-0.026	35.188	0.002	0.002	0.000	0.000	0.000	0.000
305	B	504	HOH	0	-0.022	-0.020	48.876	0.000	0.000	0.000	0.000	0.000	0.000
306	B	505	HOH	0	-0.032	-0.028	22.573	0.035	0.035	0.000	0.000	0.000	0.000
307	B	506	HOH	0	0.002	0.005	22.084	0.015	0.015	0.000	0.000	0.000	0.000
308	B	507	HOH	0	-0.033	-0.035	23.835	0.000	0.000	0.000	0.000	0.000	0.000
309	B	508	HOH	0	-0.013	-0.024	21.862	0.021	0.021	0.000	0.000	0.000	0.000
310	B	509	HOH	0	-0.045	-0.048	21.613	0.010	0.010	0.000	0.000	0.000	0.000
311	B	510	HOH	0	-0.017	-0.027	19.540	-0.026	-0.026	0.000	0.000	0.000	0.000
312	B	511	HOH	0	-0.047	-0.046	20.632	-0.018	-0.018	0.000	0.000	0.000	0.000
313	B	512	HOH	0	-0.006	-0.002	23.149	-0.018	-0.018	0.000	0.000	0.000	0.000
314	B	513	HOH	0	-0.049	-0.045	19.992	-0.025	-0.025	0.000	0.000	0.000	0.000
315	B	514	HOH	0	-0.062	-0.048	32.019	0.001	0.001	0.000	0.000	0.000	0.000
316	B	515	HOH	0	-0.024	-0.017	45.652	-0.002	-0.002	0.000	0.000	0.000	0.000
317	B	516	HOH	0	-0.026	-0.016	27.001	0.012	0.012	0.000	0.000	0.000	0.000
318	B	517	HOH	0	0.000	0.000	21.688	0.006	0.006	0.000	0.000	0.000	0.000
319	B	518	HOH	0	0.034	0.030	14.545	0.027	0.027	0.000	0.000	0.000	0.000
320	B	519	HOH	0	-0.011	-0.026	11.825	-0.048	-0.048	0.000	0.000	0.000	0.000
321	B	520	HOH	0	-0.028	-0.039	27.160	0.011	0.011	0.000	0.000	0.000	0.000
322	B	521	HOH	0	-0.048	-0.048	27.102	-0.017	-0.017	0.000	0.000	0.000	0.000
323	B	522	HOH	0	-0.012	-0.015	11.417	-0.028	-0.028	0.000	0.000	0.000	0.000
324	B	523	HOH	0	-0.016	-0.020	6.068	-1.205	-1.205	0.000	0.000	0.000	0.000
325	B	524	HOH	0	-0.028	-0.024	25.354	-0.016	-0.016	0.000	0.000	0.000	0.000
326	B	525	HOH	0	-0.023	-0.028	18.712	0.029	0.029	0.000	0.000	0.000	0.000
327	B	526	HOH	0	0.007	0.002	24.503	0.028	0.028	0.000	0.000	0.000	0.000
328	B	527	HOH	0	-0.053	-0.055	23.577	0.010	0.010	0.000	0.000	0.000	0.000
329	B	528	HOH	0	-0.021	-0.020	29.910	-0.007	-0.007	0.000	0.000	0.000	0.000
330	B	529	HOH	0	0.027	0.023	12.787	-0.048	-0.048	0.000	0.000	0.000	0.000
331	B	530	HOH	0	-0.030	-0.022	17.252	-0.027	-0.027	0.000	0.000	0.000	0.000
332	B	531	HOH	0	-0.003	-0.005	12.455	0.171	0.171	0.000	0.000	0.000	0.000
333	B	532	HOH	0	-0.028	-0.050	26.262	0.013	0.013	0.000	0.000	0.000	0.000
334	B	533	HOH	0	-0.008	-0.011	21.252	0.025	0.025	0.000	0.000	0.000	0.000
335	B	534	HOH	0	0.017	-0.011	39.444	-0.005	-0.005	0.000	0.000	0.000	0.000
336	B	535	HOH	0	-0.006	-0.017	19.353	-0.009	-0.009	0.000	0.000	0.000	0.000
337	B	536	HOH	0	-0.040	-0.026	25.245	-0.010	-0.010	0.000	0.000	0.000	0.000
338	B	537	HOH	0	0.009	-0.016	20.310	0.020	0.020	0.000	0.000	0.000	0.000
339	B	538	HOH	0	-0.008	-0.016	11.682	-0.030	-0.030	0.000	0.000	0.000	0.000
340	B	539	HOH	0	-0.011	-0.005	19.555	0.004	0.004	0.000	0.000	0.000	0.000
341	B	540	HOH	0	-0.036	-0.032	27.467	0.008	0.008	0.000	0.000	0.000	0.000
342	B	541	HOH	0	-0.008	-0.011	15.122	0.039	0.039	0.000	0.000	0.000	0.000
343	B	542	HOH	0	-0.035	-0.041	15.387	0.031	0.031	0.000	0.000	0.000	0.000
344	B	543	HOH	0	0.020	0.008	26.549	0.003	0.003	0.000	0.000	0.000	0.000
345	B	544	HOH	0	0.001	-0.013	28.399	0.011	0.011	0.000	0.000	0.000	0.000
346	B	545	HOH	0	-0.016	-0.020	24.329	0.000	0.000	0.000	0.000	0.000	0.000
347	B	546	HOH	0	-0.042	-0.033	22.539	0.036	0.036	0.000	0.000	0.000	0.000
348	B	547	HOH	0	-0.041	-0.031	31.273	-0.002	-0.002	0.000	0.000	0.000	0.000
349	B	548	HOH	0	0.024	0.006	13.674	-0.066	-0.066	0.000	0.000	0.000	0.000
350	B	549	HOH	0	-0.010	-0.016	19.162	-0.041	-0.041	0.000	0.000	0.000	0.000
351	B	550	HOH	0	0.013	-0.001	14.869	0.018	0.018	0.000	0.000	0.000	0.000
352	B	551	HOH	0	-0.024	-0.019	19.363	0.021	0.021	0.000	0.000	0.000	0.000
353	B	552	HOH	0	-0.007	-0.026	19.260	-0.016	-0.016	0.000	0.000	0.000	0.000
354	B	553	HOH	0	0.002	-0.016	23.277	-0.004	-0.004	0.000	0.000	0.000	0.000
355	B	554	HOH	0	-0.023	-0.015	40.864	-0.005	-0.005	0.000	0.000	0.000	0.000
356	B	555	HOH	0	-0.010	-0.020	34.089	-0.001	-0.001	0.000	0.000	0.000	0.000
357	B	556	HOH	0	-0.013	-0.005	36.384	-0.003	-0.003	0.000	0.000	0.000	0.000
358	B	557	HOH	0	-0.011	-0.020	31.091	-0.006	-0.006	0.000	0.000	0.000	0.000
359	B	558	HOH	0	-0.034	-0.042	23.148	-0.014	-0.014	0.000	0.000	0.000	0.000
360	B	559	HOH	0	-0.033	-0.034	27.608	0.003	0.003	0.000	0.000	0.000	0.000
361	B	560	HOH	0	-0.006	-0.008	17.705	-0.040	-0.040	0.000	0.000	0.000	0.000
362	B	561	HOH	0	0.005	-0.016	18.782	0.011	0.011	0.000	0.000	0.000	0.000
363	B	562	HOH	0	-0.037	-0.034	39.859	-0.003	-0.003	0.000	0.000	0.000	0.000
364	B	563	HOH	0	-0.037	-0.032	19.484	0.004	0.004	0.000	0.000	0.000	0.000
365	B	564	HOH	0	0.003	-0.007	12.616	-0.067	-0.067	0.000	0.000	0.000	0.000
366	B	565	HOH	0	-0.046	-0.035	14.536	-0.018	-0.018	0.000	0.000	0.000	0.000
367	B	566	HOH	0	-0.029	-0.029	43.903	-0.003	-0.003	0.000	0.000	0.000	0.000
368	B	567	HOH	0	-0.004	-0.014	10.159	0.205	0.205	0.000	0.000	0.000	0.000
369	B	568	HOH	0	-0.017	-0.012	34.051	0.000	0.000	0.000	0.000	0.000	0.000
370	B	569	HOH	0	-0.012	-0.006	33.112	0.004	0.004	0.000	0.000	0.000	0.000
371	B	570	HOH	0	-0.008	-0.011	26.937	-0.004	-0.004	0.000	0.000	0.000	0.000
372	B	571	HOH	0	-0.025	-0.035	22.329	0.016	0.016	0.000	0.000	0.000	0.000
373	B	572	HOH	0	-0.021	-0.030	11.788	0.019	0.019	0.000	0.000	0.000	0.000
374	B	573	HOH	0	-0.018	-0.015	28.343	-0.008	-0.008	0.000	0.000	0.000	0.000
375	B	574	HOH	0	-0.063	-0.039	9.613	0.045	0.045	0.000	0.000	0.000	0.000
376	B	575	HOH	0	-0.026	-0.030	15.692	-0.113	-0.113	0.000	0.000	0.000	0.000
377	B	576	HOH	0	-0.018	-0.015	21.371	-0.001	-0.001	0.000	0.000	0.000	0.000
378	B	577	HOH	0	-0.043	-0.037	20.315	0.007	0.007	0.000	0.000	0.000	0.000
379	B	578	HOH	0	0.000	-0.011	18.874	0.018	0.018	0.000	0.000	0.000	0.000
380	B	579	HOH	0	-0.025	-0.016	13.512	0.085	0.085	0.000	0.000	0.000	0.000
381	B	580	HOH	0	-0.011	-0.018	39.831	0.001	0.001	0.000	0.000	0.000	0.000
382	B	581	HOH	0	-0.019	-0.008	25.787	0.005	0.005	0.000	0.000	0.000	0.000
383	B	582	HOH	0	0.014	-0.019	12.250	-0.007	-0.007	0.000	0.000	0.000	0.000
384	B	583	HOH	0	0.002	0.000	21.143	-0.008	-0.008	0.000	0.000	0.000	0.000
385	B	584	HOH	0	0.008	-0.015	26.956	0.001	0.001	0.000	0.000	0.000	0.000
386	B	585	HOH	0	0.036	0.017	27.432	0.002	0.002	0.000	0.000	0.000	0.000
387	B	586	HOH	0	-0.067	-0.051	22.796	-0.024	-0.024	0.000	0.000	0.000	0.000
388	B	587	HOH	0	-0.019	-0.051	1.955	-8.471	-12.616	9.219	-2.591	-2.483	-0.029
389	B	588	HOH	0	0.028	0.015	23.586	0.014	0.014	0.000	0.000	0.000	0.000
390	B	589	HOH	0	-0.019	-0.018	41.417	0.002	0.002	0.000	0.000	0.000	0.000
391	B	590	HOH	0	-0.022	-0.030	40.909	0.003	0.003	0.000	0.000	0.000	0.000
392	B	591	HOH	0	0.007	0.003	23.614	0.023	0.023	0.000	0.000	0.000	0.000
393	B	592	HOH	0	-0.006	-0.010	21.953	-0.020	-0.020	0.000	0.000	0.000	0.000
394	B	593	HOH	0	-0.049	-0.037	13.949	-0.059	-0.059	0.000	0.000	0.000	0.000
395	B	594	HOH	0	-0.034	-0.035	15.557	-0.078	-0.078	0.000	0.000	0.000	0.000
396	B	595	HOH	0	-0.025	-0.032	8.969	-0.112	-0.112	0.000	0.000	0.000	0.000
397	B	596	HOH	0	0.032	0.011	28.227	-0.006	-0.006	0.000	0.000	0.000	0.000
398	B	597	HOH	0	0.008	0.009	28.145	0.007	0.007	0.000	0.000	0.000	0.000
399	B	598	HOH	0	-0.043	-0.038	39.463	0.000	0.000	0.000	0.000	0.000	0.000
400	B	599	HOH	0	-0.062	-0.057	37.079	-0.004	-0.004	0.000	0.000	0.000	0.000
401	B	600	HOH	0	-0.006	-0.005	29.621	0.009	0.009	0.000	0.000	0.000	0.000
402	B	601	HOH	0	-0.025	-0.026	46.271	0.001	0.001	0.000	0.000	0.000	0.000
403	B	602	HOH	0	-0.050	-0.042	17.203	0.027	0.027	0.000	0.000	0.000	0.000
404	B	603	HOH	0	-0.010	-0.015	20.706	-0.019	-0.019	0.000	0.000	0.000	0.000
405	B	604	HOH	0	-0.001	-0.016	23.992	0.014	0.014	0.000	0.000	0.000	0.000
406	B	605	HOH	0	0.000	-0.005	22.975	-0.007	-0.007	0.000	0.000	0.000	0.000
407	B	606	HOH	0	-0.010	-0.008	39.056	0.001	0.001	0.000	0.000	0.000	0.000
408	B	607	HOH	0	-0.003	-0.016	20.461	-0.012	-0.012	0.000	0.000	0.000	0.000
409	B	608	HOH	0	0.016	0.008	22.369	0.010	0.010	0.000	0.000	0.000	0.000
410	B	609	HOH	0	-0.004	-0.006	36.454	-0.003	-0.003	0.000	0.000	0.000	0.000
411	B	610	HOH	0	-0.003	-0.017	28.343	-0.001	-0.001	0.000	0.000	0.000	0.000
412	B	611	HOH	0	-0.050	-0.044	22.792	0.010	0.010	0.000	0.000	0.000	0.000
413	B	612	HOH	0	0.032	0.017	15.058	-0.025	-0.025	0.000	0.000	0.000	0.000
414	B	613	HOH	0	-0.023	-0.023	18.427	-0.040	-0.040	0.000	0.000	0.000	0.000
415	B	614	HOH	0	-0.042	-0.037	16.046	-0.030	-0.030	0.000	0.000	0.000	0.000
416	B	615	HOH	0	0.008	-0.004	44.178	-0.001	-0.001	0.000	0.000	0.000	0.000
417	B	616	HOH	0	-0.031	-0.021	17.294	-0.087	-0.087	0.000	0.000	0.000	0.000
418	B	617	HOH	0	-0.035	-0.033	15.217	0.052	0.052	0.000	0.000	0.000	0.000
419	B	618	HOH	0	0.011	0.005	25.834	0.020	0.020	0.000	0.000	0.000	0.000
420	B	619	HOH	0	-0.003	-0.010	37.567	0.003	0.003	0.000	0.000	0.000	0.000
421	B	620	HOH	0	-0.039	-0.033	19.810	0.029	0.029	0.000	0.000	0.000	0.000
422	B	621	HOH	0	-0.010	-0.012	43.512	0.004	0.004	0.000	0.000	0.000	0.000
423	B	622	HOH	0	-0.001	-0.007	22.259	0.000	0.000	0.000	0.000	0.000	0.000
424	B	623	HOH	0	-0.034	-0.035	23.880	0.020	0.020	0.000	0.000	0.000	0.000
425	B	624	HOH	0	0.003	-0.001	21.454	-0.030	-0.030	0.000	0.000	0.000	0.000
426	B	625	HOH	0	0.001	0.000	16.120	0.013	0.013	0.000	0.000	0.000	0.000
427	B	626	HOH	0	-0.015	-0.024	5.240	0.612	0.612	0.000	0.000	0.000	0.000
428	B	627	HOH	0	0.041	0.030	20.868	-0.022	-0.022	0.000	0.000	0.000	0.000
429	B	628	HOH	0	-0.024	-0.020	33.415	-0.004	-0.004	0.000	0.000	0.000	0.000
430	B	629	HOH	0	-0.012	-0.024	25.836	0.000	0.000	0.000	0.000	0.000	0.000
431	B	630	HOH	0	-0.059	-0.041	12.505	-0.039	-0.039	0.000	0.000	0.000	0.000
432	B	631	HOH	0	-0.002	-0.013	29.882	-0.007	-0.007	0.000	0.000	0.000	0.000
433	B	632	HOH	0	0.008	-0.003	14.418	0.042	0.042	0.000	0.000	0.000	0.000
434	B	633	HOH	0	0.040	0.027	39.207	0.003	0.003	0.000	0.000	0.000	0.000
435	B	634	HOH	0	0.011	0.004	46.405	-0.001	-0.001	0.000	0.000	0.000	0.000
436	B	635	HOH	0	0.002	-0.026	31.213	-0.005	-0.005	0.000	0.000	0.000	0.000
437	B	636	HOH	0	0.029	0.020	23.781	0.002	0.002	0.000	0.000	0.000	0.000
438	B	637	HOH	0	-0.021	-0.026	29.321	-0.006	-0.006	0.000	0.000	0.000	0.000
439	B	638	HOH	0	-0.020	-0.021	30.131	-0.004	-0.004	0.000	0.000	0.000	0.000
440	B	639	HOH	0	-0.030	-0.034	31.207	-0.006	-0.006	0.000	0.000	0.000	0.000
441	B	640	HOH	0	0.025	0.022	21.834	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #442(B:401:7XB)