FMO DATABASE

FMODB ID: 632RZ

Calculation Name: 5REA-A-Xray170

Preferred Name:

Target Type:

Ligand Name: (azepan-1-yl)(2h-1,3-benzodioxol-5-yl)methanone

ligand 3-letter code: JGP

PDB ID: 5REA

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-11-02

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	OptH
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	383
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4653227.860501
FMO2-HF: Nuclear repulsion	4525343.758332
FMO2-HF: Total energy	-127884.102169
FMO2-MP2: Total energy	-128243.415254

3D Structure

Snapshot

Ligand structure

JGP

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.
-27.554	-15.773	14.612	-7.449	-18.946	0.014

Interactive mode: IFIE and PIEDA for fragment #383(A:404:JGP )

Summations of interaction energy for fragment #383(A:404:JGP )

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.
-27.554	-15.773	14.612	-7.449	-18.946	-0.014

Interaction energy analysis for fragmet #383(A:404:JGP )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.008

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	A	1	SER	0	0.007	0.004	18.122	0.014	0.014	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.068	-0.025	16.610	-0.034	-0.034	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.018	-0.004	16.629	0.026	0.026	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.930	0.957	17.063	0.033	0.033	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.923	0.966	19.643	-0.103	-0.103	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.029	-0.006	21.379	-0.023	-0.023	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.007	0.013	24.770	0.012	0.012	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.001	-0.019	28.282	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.012	0.000	31.510	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.017	-0.021	33.518	0.003	0.003	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.015	0.025	35.681	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.951	0.971	38.916	-0.044	-0.044	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.049	0.041	38.018	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.836	-0.911	37.395	0.006	0.006	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.071	-0.022	40.828	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.052	-0.023	43.356	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.053	0.013	40.854	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.011	-0.006	44.234	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.011	0.005	46.121	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.017	-0.014	48.043	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.034	0.025	49.362	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.014	0.017	52.012	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.019	-0.006	53.713	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.022	-0.025	52.720	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.041	0.004	48.071	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.003	-0.011	46.960	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.057	-0.028	44.365	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.053	-0.021	41.154	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.020	0.002	44.483	0.002	0.002	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.001	-0.002	42.354	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.018	-0.006	45.556	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.002	0.005	44.915	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.743	-0.840	48.949	0.036	0.036	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.866	-0.888	52.428	0.025	0.025	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.015	-0.006	51.418	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.002	-0.007	48.991	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.020	-0.006	46.521	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.014	0.000	46.174	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.051	0.036	43.806	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.815	0.875	46.453	-0.036	-0.036	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.064	-0.047	43.228	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.012	0.006	48.803	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.056	-0.044	49.771	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.091	-0.021	50.035	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.023	0.019	51.112	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.021	-0.026	47.607	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.950	-0.964	49.486	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.807	-0.912	52.081	0.009	0.009	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.006	0.005	45.533	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.005	0.034	47.791	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.083	-0.046	49.548	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.007	0.040	49.849	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.003	0.007	53.006	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.032	-0.042	48.472	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.873	-0.939	54.877	0.026	0.026	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.910	-0.957	58.114	0.018	0.018	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.110	-0.071	54.488	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.003	-0.003	55.875	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.028	0.030	58.542	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.835	0.918	60.416	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.842	0.933	56.632	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.020	-0.004	60.597	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.014	-0.009	59.925	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.019	0.007	59.535	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.054	-0.023	58.926	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.010	0.010	54.017	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.002	0.013	54.635	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.060	0.033	51.348	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.041	-0.021	51.108	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.074	0.038	49.348	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.032	0.014	48.596	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.066	-0.035	49.567	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.032	0.026	52.750	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.040	-0.027	53.982	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.013	0.007	52.473	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.896	0.954	56.628	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.048	0.033	56.413	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.068	-0.034	59.040	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.004	-0.003	59.710	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.016	0.043	56.611	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.018	0.003	55.913	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.037	0.041	52.469	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.011	0.025	50.594	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.046	-0.022	48.461	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.001	-0.004	46.035	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.001	0.006	45.693	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.012	-0.006	48.533	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.898	0.946	50.313	-0.038	-0.038	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.005	-0.020	52.274	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.943	0.990	54.295	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.005	-0.001	54.440	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.871	-0.945	57.366	0.014	0.014	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.035	-0.014	55.864	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.041	0.007	54.719	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.014	-0.027	47.487	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.006	0.015	51.469	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.927	0.976	46.152	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.032	0.015	46.590	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.050	0.001	43.163	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.906	0.922	44.514	-0.061	-0.061	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.028	-0.034	43.463	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.930	0.963	42.529	-0.077	-0.077	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.014	0.010	42.598	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.013	-0.016	38.403	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.798	0.880	39.828	-0.085	-0.085	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.060	-0.028	33.002	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.031	0.002	34.134	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.021	0.005	31.048	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.001	-0.009	27.853	0.013	0.013	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.041	-0.015	27.789	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.030	-0.043	25.607	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.024	-0.018	28.779	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.013	0.012	29.634	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.017	0.016	30.963	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.005	0.019	32.243	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.067	0.053	33.453	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.028	0.020	35.234	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.041	0.025	35.012	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.007	-0.003	41.090	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.026	0.006	43.802	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.063	-0.019	41.950	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.023	-0.016	37.660	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.087	-0.051	35.135	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.012	-0.005	31.950	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.009	-0.003	29.976	0.006	0.006	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.017	-0.002	26.714	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.075	0.065	24.952	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.029	0.016	25.785	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.006	0.009	25.908	0.006	0.006	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.008	0.039	27.811	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.736	0.840	23.320	-0.171	-0.171	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.020	0.009	26.769	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.001	0.045	29.491	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.011	-0.025	31.815	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.033	-0.031	30.596	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.016	0.003	29.816	0.012	0.012	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.930	0.954	24.267	-0.084	-0.084	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.006	0.010	27.344	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.049	-0.039	28.677	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.026	-0.001	30.583	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.046	0.030	33.787	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.045	0.008	36.682	0.008	0.008	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.047	0.021	40.490	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.031	-0.017	37.293	0.004	0.004	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.010	0.014	39.322	0.004	0.004	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.049	0.003	41.240	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.039	-0.027	37.104	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.032	-0.024	38.287	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.016	-0.025	34.837	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.032	-0.038	34.401	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.026	0.007	32.167	0.009	0.009	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.048	-0.020	34.357	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.935	-0.951	35.002	0.101	0.101	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.015	0.011	36.747	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.974	-0.999	38.485	0.052	0.052	0.000	0.000	0.000	0.000
156	A	156	CYM	-1	-0.863	-0.899	40.821	0.060	0.060	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.014	-0.010	38.571	0.005	0.005	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.005	0.004	37.985	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.050	0.013	37.965	0.003	0.003	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.007	0.008	35.390	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.038	0.010	35.934	0.005	0.005	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.018	0.042	37.997	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.027	0.022	36.075	0.009	0.009	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.030	-0.012	38.677	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.011	0.000	39.049	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.883	-0.937	34.208	0.005	0.005	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.027	-0.007	34.344	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.018	-0.002	35.419	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.040	-0.020	30.753	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.021	0.015	30.693	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.059	-0.014	29.056	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.039	-0.015	30.901	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.063	0.026	33.980	0.010	0.010	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.032	-0.003	36.829	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.043	-0.015	39.069	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.736	-0.854	40.166	0.068	0.068	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.022	-0.037	41.296	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.976	-0.972	44.238	0.059	0.059	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.002	0.002	45.259	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.011	-0.006	44.446	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.054	0.010	40.220	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.069	-0.026	36.763	0.008	0.008	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.021	-0.012	37.575	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.064	-0.034	37.685	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.032	0.002	35.092	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.029	0.018	40.903	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.704	-0.788	43.353	0.032	0.032	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.881	0.927	44.716	-0.026	-0.026	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.003	-0.002	43.667	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.044	-0.034	43.611	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.002	-0.013	40.853	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.027	0.024	39.295	0.008	0.008	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.001	0.006	34.986	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.031	0.024	31.654	0.004	0.004	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.002	-0.001	32.300	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.002	-0.009	26.214	-0.012	-0.012	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.883	-0.930	25.337	0.156	0.156	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.049	-0.091	24.179	0.006	0.006	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.002	-0.009	18.984	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.034	-0.015	22.274	0.012	0.012	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.002	-0.040	20.999	0.028	0.028	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.002	-0.004	21.820	0.041	0.041	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.010	-0.016	22.614	0.020	0.020	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.009	0.020	16.947	0.015	0.015	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.009	-0.004	18.241	0.050	0.050	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.027	0.020	19.543	0.021	0.021	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.020	-0.016	12.167	0.052	0.052	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.000	-0.002	13.792	0.024	0.024	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.021	-0.038	15.993	0.037	0.037	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.036	0.019	17.636	-0.012	-0.012	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.006	0.015	12.558	-0.044	-0.044	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.026	-0.010	14.243	-0.018	-0.018	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.049	-0.023	15.652	-0.033	-0.033	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.046	-0.039	15.524	-0.080	-0.080	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.017	0.031	14.050	-0.057	-0.057	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.818	-0.909	9.744	0.343	0.343	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.956	0.955	10.536	-0.583	-0.583	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.062	-0.037	6.235	0.780	0.780	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.002	0.006	8.671	0.518	0.518	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.017	0.019	9.738	-0.146	-0.146	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.011	0.015	11.274	0.016	0.016	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.912	0.945	12.651	-1.129	-1.129	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.033	-0.014	12.066	-0.139	-0.139	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.065	0.001	17.030	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.064	-0.049	19.567	0.010	0.010	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.012	0.011	21.510	-0.047	-0.047	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.094	0.040	23.860	0.029	0.029	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.016	-0.026	25.521	0.007	0.007	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.840	-0.888	20.962	0.571	0.571	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.021	0.008	18.072	0.017	0.017	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.053	0.009	21.482	0.031	0.031	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.033	0.006	22.987	-0.019	-0.019	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.013	-0.008	16.820	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.026	0.003	19.751	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.054	0.026	21.342	-0.025	-0.025	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.921	0.985	16.779	-0.462	-0.462	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.007	0.002	13.340	-0.020	-0.020	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.023	-0.001	19.213	-0.026	-0.026	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.025	0.018	16.804	0.006	0.006	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.837	-0.853	22.400	0.215	0.215	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.006	0.019	24.713	0.039	0.039	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.016	-0.011	23.088	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.061	0.018	26.481	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.014	-0.010	29.119	0.029	0.029	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.778	-0.876	31.259	0.202	0.202	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.023	-0.009	27.146	0.017	0.017	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.026	-0.011	26.337	0.013	0.013	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.822	-0.902	28.158	0.248	0.248	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.011	-0.005	28.500	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	250	LEU	0	0.001	0.008	23.701	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.036	0.029	26.463	0.019	0.019	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.048	-0.031	28.351	0.009	0.009	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.016	0.019	22.658	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.038	-0.003	23.901	0.016	0.016	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.026	-0.018	25.237	0.012	0.012	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.047	-0.020	24.069	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.049	-0.049	20.360	0.012	0.012	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.010	0.018	22.238	0.029	0.029	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.013	0.006	18.306	0.031	0.031	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.069	0.045	22.030	-0.031	-0.031	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.056	0.020	21.860	0.059	0.059	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.048	-0.028	21.600	0.049	0.049	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.808	-0.876	19.071	0.656	0.656	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.012	0.035	17.195	0.172	0.172	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.060	-0.029	16.923	0.077	0.077	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.009	0.017	16.916	0.052	0.052	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.009	0.003	13.062	0.139	0.139	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.026	0.029	12.378	0.272	0.272	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.895	0.933	13.733	-0.702	-0.702	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.866	-0.934	10.102	1.559	1.559	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.020	-0.002	8.302	0.318	0.318	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.063	-0.019	10.279	-0.023	-0.023	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.048	0.022	11.655	-0.019	-0.019	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.050	-0.022	6.247	-0.333	-0.333	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.007	0.019	6.069	0.221	0.221	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.021	0.000	6.184	1.066	1.066	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.062	-0.025	2.355	-0.324	2.257	5.626	-2.277	-5.931	0.005
278	A	278	GLY	0	0.034	0.011	2.193	-8.929	-7.305	3.467	-2.130	-2.961	-0.032
279	A	279	ARG	1	0.853	0.953	2.356	-20.215	-14.008	5.254	-2.539	-8.922	0.019
280	A	280	THR	0	-0.019	-0.027	3.551	-1.015	-0.749	0.083	0.167	-0.516	0.002
281	A	281	ILE	0	-0.039	-0.011	6.314	0.230	0.230	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.004	0.008	9.188	-0.101	-0.101	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.037	-0.017	9.419	-0.029	-0.029	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.016	-0.003	10.336	-0.061	-0.061	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.023	0.000	8.825	0.088	0.088	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.069	-0.029	9.783	0.136	0.136	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.008	-0.014	11.958	0.003	0.003	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.826	-0.899	14.715	0.108	0.108	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.731	-0.828	17.137	0.300	0.300	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.743	-0.873	20.764	0.106	0.106	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.021	0.013	18.286	-0.034	-0.034	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.012	-0.010	22.824	0.034	0.034	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.036	-0.009	24.798	0.002	0.002	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.015	0.001	25.823	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.714	-0.791	24.862	0.150	0.150	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.001	0.005	21.116	-0.016	-0.016	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.033	0.013	23.568	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.920	0.961	26.444	-0.140	-0.140	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.016	-0.012	21.547	-0.022	-0.022	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.069	-0.035	21.712	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.088	-0.030	24.092	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.004	0.005	27.683	-0.010	-0.010	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.058	-0.038	28.839	-0.009	-0.009	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.927	-0.958	31.310	0.068	0.068	0.000	0.000	0.000	0.000
305	A	503	HOH	0	-0.075	-0.089	11.986	-0.019	-0.019	0.000	0.000	0.000	0.000
306	A	507	HOH	0	-0.034	-0.077	60.211	0.001	0.001	0.000	0.000	0.000	0.000
307	A	508	HOH	0	-0.024	-0.037	15.342	-0.018	-0.018	0.000	0.000	0.000	0.000
308	A	520	HOH	0	-0.052	-0.051	29.359	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	531	HOH	0	-0.059	-0.065	59.156	0.000	0.000	0.000	0.000	0.000	0.000
310	A	541	HOH	0	-0.057	-0.072	24.278	-0.008	-0.008	0.000	0.000	0.000	0.000
311	A	543	HOH	0	-0.027	-0.028	58.424	0.000	0.000	0.000	0.000	0.000	0.000
312	A	544	HOH	0	-0.039	-0.056	23.795	0.004	0.004	0.000	0.000	0.000	0.000
313	A	552	HOH	0	-0.003	-0.020	37.955	0.002	0.002	0.000	0.000	0.000	0.000
314	A	554	HOH	0	-0.054	-0.054	43.643	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	556	HOH	0	-0.039	-0.037	31.997	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	557	HOH	0	-0.052	-0.044	19.215	0.011	0.011	0.000	0.000	0.000	0.000
317	A	561	HOH	0	0.013	0.007	62.383	0.000	0.000	0.000	0.000	0.000	0.000
318	A	574	HOH	0	0.024	0.021	28.968	0.005	0.005	0.000	0.000	0.000	0.000
319	A	578	HOH	0	-0.052	-0.040	52.260	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	582	HOH	0	0.008	0.009	27.474	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	587	HOH	0	0.019	0.017	23.534	-0.018	-0.018	0.000	0.000	0.000	0.000
322	A	588	HOH	0	-0.012	-0.019	36.536	0.002	0.002	0.000	0.000	0.000	0.000
323	A	591	HOH	0	-0.010	-0.018	26.544	-0.008	-0.008	0.000	0.000	0.000	0.000
324	A	592	HOH	0	-0.066	-0.049	34.842	0.000	0.000	0.000	0.000	0.000	0.000
325	A	595	HOH	0	-0.028	-0.037	50.647	0.000	0.000	0.000	0.000	0.000	0.000
326	A	597	HOH	0	-0.018	-0.040	19.484	-0.021	-0.021	0.000	0.000	0.000	0.000
327	A	601	HOH	0	-0.052	-0.048	10.526	0.123	0.123	0.000	0.000	0.000	0.000
328	A	603	HOH	0	-0.038	-0.036	52.657	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	604	HOH	0	0.033	0.028	63.645	0.000	0.000	0.000	0.000	0.000	0.000
330	A	609	HOH	0	-0.041	-0.030	24.540	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	611	HOH	0	0.021	-0.012	46.914	0.001	0.001	0.000	0.000	0.000	0.000
332	A	616	HOH	0	0.035	0.029	41.440	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	623	HOH	0	0.008	0.011	6.990	-0.093	-0.093	0.000	0.000	0.000	0.000
334	A	626	HOH	0	-0.012	-0.019	36.344	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	630	HOH	0	-0.032	-0.023	55.610	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	634	HOH	0	-0.024	-0.028	15.709	-0.020	-0.020	0.000	0.000	0.000	0.000
337	A	636	HOH	0	-0.067	-0.058	24.713	-0.014	-0.014	0.000	0.000	0.000	0.000
338	A	638	HOH	0	-0.022	-0.027	45.764	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	642	HOH	0	0.006	0.004	44.433	0.001	0.001	0.000	0.000	0.000	0.000
340	A	644	HOH	0	0.005	0.012	24.257	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	647	HOH	0	-0.039	-0.027	12.383	0.024	0.024	0.000	0.000	0.000	0.000
342	A	650	HOH	0	-0.021	-0.022	27.172	0.007	0.007	0.000	0.000	0.000	0.000
343	A	654	HOH	0	0.034	0.030	38.394	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	658	HOH	0	-0.028	-0.020	28.823	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	662	HOH	0	0.030	0.014	54.031	0.000	0.000	0.000	0.000	0.000	0.000
346	A	663	HOH	0	0.005	0.005	34.376	0.002	0.002	0.000	0.000	0.000	0.000
347	A	665	HOH	0	0.027	0.026	29.260	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	677	HOH	0	0.007	0.004	36.353	0.003	0.003	0.000	0.000	0.000	0.000
349	A	682	HOH	0	-0.013	-0.002	20.044	-0.006	-0.006	0.000	0.000	0.000	0.000
350	A	690	HOH	0	0.015	0.014	58.561	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	691	HOH	0	-0.052	-0.050	28.252	0.007	0.007	0.000	0.000	0.000	0.000
352	A	692	HOH	0	0.006	0.000	29.271	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	698	HOH	0	0.062	0.070	65.201	0.000	0.000	0.000	0.000	0.000	0.000
354	A	709	HOH	0	-0.020	-0.012	52.438	0.001	0.001	0.000	0.000	0.000	0.000
355	A	710	HOH	0	-0.042	-0.028	31.593	-0.006	-0.006	0.000	0.000	0.000	0.000
356	A	717	HOH	0	0.055	0.030	56.288	0.001	0.001	0.000	0.000	0.000	0.000
357	A	718	HOH	0	-0.027	-0.017	24.072	0.004	0.004	0.000	0.000	0.000	0.000
358	A	722	HOH	0	0.003	-0.007	64.165	0.000	0.000	0.000	0.000	0.000	0.000
359	A	723	HOH	0	0.012	0.010	14.347	0.017	0.017	0.000	0.000	0.000	0.000
360	A	724	HOH	0	0.039	0.019	2.964	-1.845	-0.742	0.182	-0.670	-0.616	-0.008
361	A	727	HOH	0	0.023	0.016	26.185	0.006	0.006	0.000	0.000	0.000	0.000
362	A	728	HOH	0	0.040	0.015	29.352	0.008	0.008	0.000	0.000	0.000	0.000
363	A	730	HOH	0	0.009	0.004	41.952	0.003	0.003	0.000	0.000	0.000	0.000
364	A	739	HOH	0	0.028	0.015	31.879	0.003	0.003	0.000	0.000	0.000	0.000
365	A	740	HOH	0	-0.007	-0.020	45.460	0.000	0.000	0.000	0.000	0.000	0.000
366	A	742	HOH	0	0.042	0.019	35.026	0.001	0.001	0.000	0.000	0.000	0.000
367	A	746	HOH	0	0.031	0.018	27.792	0.007	0.007	0.000	0.000	0.000	0.000
368	A	748	HOH	0	0.027	0.013	40.496	0.002	0.002	0.000	0.000	0.000	0.000
369	A	755	HOH	0	0.047	0.027	30.349	0.009	0.009	0.000	0.000	0.000	0.000
370	A	758	HOH	0	-0.014	-0.018	26.048	0.007	0.007	0.000	0.000	0.000	0.000
371	A	762	HOH	0	-0.030	-0.014	34.589	0.003	0.003	0.000	0.000	0.000	0.000
372	A	768	HOH	0	0.025	0.011	47.113	0.001	0.001	0.000	0.000	0.000	0.000
373	A	769	HOH	0	0.025	0.011	41.824	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	775	HOH	0	0.009	0.003	34.679	0.003	0.003	0.000	0.000	0.000	0.000
375	A	778	HOH	0	0.020	0.009	36.974	0.002	0.002	0.000	0.000	0.000	0.000
376	A	824	HOH	0	-0.008	-0.002	33.971	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	837	HOH	0	0.023	0.006	65.829	0.000	0.000	0.000	0.000	0.000	0.000
378	A	840	HOH	0	0.014	0.004	11.346	0.049	0.049	0.000	0.000	0.000	0.000
379	A	843	HOH	0	0.004	0.001	49.271	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	855	HOH	0	-0.068	-0.066	64.229	0.000	0.000	0.000	0.000	0.000	0.000
381	A	864	HOH	0	0.012	0.000	25.398	-0.006	-0.006	0.000	0.000	0.000	0.000
382	A	867	HOH	0	0.043	0.037	28.083	0.010	0.010	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #383(A:404:JGP )