FMO DATABASE

FMODB ID: LL3V9

Calculation Name: 5REA-A-Xray108

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: 2020-04-16

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of the main chain for 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	-4651964.918111
FMO2-HF: Nuclear repulsion	4524079.337257
FMO2-HF: Total energy	-127885.580854
FMO2-MP2: Total energy	-128244.975854

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.
-40.988	-33.753	22.454	-8.668	-21.020	-0.017

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.
-40.988	-33.753	22.454	-8.668	-21.02	0.017

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 : 0.017 / q_NPA : 0.018

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	-0.011	-0.003	18.176	0.026	0.026	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.056	-0.020	16.407	-0.049	-0.049	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.006	-0.010	16.324	0.062	0.062	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.937	0.957	16.809	0.357	0.357	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.907	0.968	19.324	0.218	0.218	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.030	-0.010	21.101	-0.022	-0.022	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.000	0.014	24.499	0.018	0.018	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.014	-0.011	28.007	0.002	0.002	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.007	-0.003	31.239	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.013	-0.026	33.257	0.006	0.006	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.028	0.028	35.413	0.004	0.004	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.861	0.925	38.656	0.025	0.025	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.049	0.034	37.687	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.835	-0.905	36.882	-0.097	-0.097	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.070	-0.021	40.560	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.052	-0.023	43.075	0.006	0.006	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.050	0.020	40.564	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.008	-0.005	43.959	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.002	0.001	45.846	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.020	-0.018	47.771	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.014	-0.007	49.089	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.039	-0.005	51.741	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.008	0.000	53.443	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.022	-0.017	52.353	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.042	-0.002	47.874	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.017	0.009	46.664	0.006	0.006	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.040	-0.010	44.088	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.059	-0.034	41.012	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.022	0.005	44.206	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.002	-0.004	41.960	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.009	-0.005	45.271	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.002	0.004	44.508	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.742	-0.835	48.665	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.833	-0.871	52.146	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.010	0.002	51.236	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.002	-0.005	48.668	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.038	-0.025	46.283	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.021	0.002	45.890	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.045	0.031	43.458	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.831	0.901	46.167	0.025	0.025	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.037	-0.044	42.852	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.021	0.010	48.524	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.063	-0.042	49.493	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.091	-0.027	49.761	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.016	-0.001	50.844	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.022	-0.022	47.791	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.956	-0.970	49.347	-0.059	-0.059	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.747	-0.864	51.992	-0.049	-0.049	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.011	0.010	45.356	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.007	0.036	47.859	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.080	-0.051	49.648	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.012	0.041	49.732	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.026	-0.020	52.944	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.026	-0.037	48.170	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.799	-0.896	54.596	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.869	-0.924	57.830	-0.025	-0.025	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.095	-0.065	54.262	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.003	-0.003	55.505	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.023	0.027	58.259	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.791	0.902	59.923	0.035	0.035	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.845	0.942	56.016	0.043	0.043	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.016	0.002	60.315	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.000	-0.011	59.646	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.036	0.018	59.254	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.047	-0.025	58.751	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.018	0.013	53.620	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.015	0.003	54.447	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.052	0.032	51.211	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.031	-0.019	50.742	0.003	0.003	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.067	0.038	49.080	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.026	0.010	48.335	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.038	-0.019	49.310	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.001	0.009	52.497	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.016	-0.015	53.717	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.005	0.002	52.239	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.881	0.948	56.353	0.032	0.032	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.045	0.030	56.043	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.041	-0.024	58.757	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.028	0.021	59.420	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.028	0.002	56.247	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.013	0.011	55.625	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.012	0.007	52.291	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.005	0.026	50.041	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.040	-0.022	48.193	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.031	0.002	45.712	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.004	0.008	45.397	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.027	-0.015	48.243	0.004	0.004	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.902	0.950	50.024	0.008	0.008	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.008	-0.021	51.999	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.868	0.938	54.008	0.016	0.016	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.018	0.006	54.115	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.855	-0.922	57.083	-0.029	-0.029	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.041	-0.020	55.584	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.043	0.008	54.490	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.010	-0.020	47.180	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.008	0.009	51.195	0.003	0.003	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.927	0.976	46.047	0.056	0.056	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.042	0.035	46.320	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.062	-0.012	42.830	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.904	0.898	43.585	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.039	-0.041	43.181	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.859	0.871	41.627	-0.018	-0.018	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.015	0.000	42.310	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.018	-0.021	38.131	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.781	0.866	39.557	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.046	-0.016	32.719	0.009	0.009	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.019	-0.001	33.950	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.024	0.011	30.956	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.006	-0.010	27.568	0.020	0.020	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.024	0.005	27.504	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.005	-0.026	25.338	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.015	-0.010	28.489	0.008	0.008	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.028	0.023	29.344	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.016	0.012	30.680	0.013	0.013	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.001	0.014	31.963	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.060	0.051	33.096	0.009	0.009	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.042	0.001	34.960	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.055	0.023	34.650	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.018	-0.011	40.828	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.044	0.018	43.505	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.058	-0.012	41.867	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.004	-0.022	37.321	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.087	-0.042	34.997	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.019	-0.003	31.691	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.008	-0.002	29.611	0.013	0.013	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.009	0.000	26.415	-0.022	-0.022	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.040	0.026	24.680	0.009	0.009	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.056	-0.014	25.496	-0.021	-0.021	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.030	0.016	25.605	0.019	0.019	0.000	0.000	0.000	0.000
130	A	130	MET	0	0.005	0.036	27.519	-0.019	-0.019	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.726	0.820	23.055	0.032	0.032	0.000	0.000	0.000	0.000
132	A	132	PRO	0	-0.001	-0.003	26.824	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.006	0.031	29.483	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.009	-0.015	31.835	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.030	-0.015	30.639	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.010	0.004	29.523	0.012	0.012	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.881	0.936	23.667	0.117	0.117	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.011	0.008	27.061	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.040	-0.028	28.416	-0.025	-0.025	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.027	-0.020	30.314	0.008	0.008	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.064	0.053	33.476	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.054	0.020	36.424	0.011	0.011	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.045	0.020	40.232	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.032	-0.021	37.014	0.006	0.006	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.008	0.009	39.045	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.052	0.010	40.962	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.036	-0.017	36.756	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.032	-0.023	37.999	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.018	-0.026	34.544	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.033	-0.041	34.090	0.009	0.009	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.022	-0.001	31.855	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.048	-0.020	34.076	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.929	-0.949	34.731	0.043	0.043	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.032	0.018	36.482	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.897	-0.949	38.227	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	156	CYM	-1	-0.806	-0.815	40.487	0.006	0.006	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.013	0.001	38.149	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.016	0.000	37.641	0.005	0.005	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.056	0.018	37.677	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.007	0.011	35.104	0.006	0.006	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.026	0.016	35.541	0.005	0.005	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.020	0.041	37.705	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.016	0.007	35.892	0.011	0.011	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.021	-0.001	38.391	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.018	-0.001	38.768	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.822	-0.887	34.294	-0.149	-0.149	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.013	-0.007	34.262	0.004	0.004	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.012	-0.004	35.404	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.043	-0.026	30.953	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.018	0.017	30.761	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.051	-0.011	28.862	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.036	-0.026	30.653	0.010	0.010	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.062	0.027	33.708	0.010	0.010	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.023	-0.004	36.547	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.043	-0.010	38.781	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.727	-0.843	39.873	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.015	-0.021	40.907	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.951	-0.963	43.945	0.010	0.010	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.000	0.003	44.966	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.023	-0.022	43.981	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.070	0.015	39.972	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.055	-0.008	36.475	0.014	0.014	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.038	0.011	37.588	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.048	-0.017	37.668	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.027	0.001	35.062	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.029	0.019	40.947	0.005	0.005	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.699	-0.776	43.384	-0.041	-0.041	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.892	0.940	44.716	0.041	0.041	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.000	0.000	43.688	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.000	-0.015	43.804	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.023	-0.019	40.971	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.003	0.007	39.326	0.013	0.013	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.009	0.014	35.117	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.029	0.023	31.750	0.010	0.010	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.009	0.003	32.365	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.001	-0.015	26.400	-0.020	-0.020	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.799	-0.864	25.490	-0.033	-0.033	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.038	-0.044	24.220	-0.016	-0.016	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.019	-0.025	18.986	-0.032	-0.032	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.027	-0.007	22.256	0.042	0.042	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.002	-0.038	21.264	0.013	0.013	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.015	0.004	21.788	0.044	0.044	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.022	-0.027	22.334	0.040	0.040	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.003	0.022	16.682	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.005	-0.002	17.983	0.050	0.050	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.022	0.019	19.304	0.033	0.033	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.017	-0.017	11.987	0.072	0.072	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.000	-0.001	13.466	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.016	-0.035	15.775	0.056	0.056	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.029	0.016	17.313	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.003	-0.002	12.295	-0.056	-0.056	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.026	-0.009	14.051	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.046	-0.022	15.477	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.025	-0.010	15.392	-0.076	-0.076	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.025	0.027	13.918	-0.112	-0.112	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.782	-0.864	8.384	-0.303	-0.303	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.951	0.960	10.401	-0.761	-0.761	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.034	-0.023	6.196	1.194	1.194	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.014	0.010	8.252	1.034	1.034	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.004	0.019	9.463	-0.230	-0.230	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.006	0.014	10.961	0.190	0.190	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.914	0.946	12.203	-2.079	-2.079	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.042	-0.015	11.951	-0.177	-0.177	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.049	-0.009	16.763	-0.041	-0.041	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.040	-0.045	19.420	0.019	0.019	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.013	0.010	21.381	-0.057	-0.057	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.073	0.033	23.703	0.028	0.028	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.019	-0.023	25.348	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.834	-0.888	20.694	0.708	0.708	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.027	0.014	17.964	0.005	0.005	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.046	0.008	21.204	0.004	0.004	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.032	0.004	22.896	-0.036	-0.036	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.001	0.002	16.460	-0.035	-0.035	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.021	-0.002	19.703	-0.034	-0.034	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.044	0.019	21.218	-0.051	-0.051	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.895	0.965	16.766	-0.365	-0.365	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.003	-0.002	13.302	-0.025	-0.025	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.013	0.019	19.359	-0.037	-0.037	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.023	0.022	16.642	0.005	0.005	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.827	-0.874	22.389	0.144	0.144	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.027	0.005	24.765	0.045	0.045	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.003	-0.004	23.435	-0.018	-0.018	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.036	-0.001	26.612	0.012	0.012	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.000	-0.024	29.385	0.039	0.039	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.774	-0.847	31.472	0.196	0.196	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.002	0.003	27.439	0.020	0.020	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.031	-0.008	26.456	0.012	0.012	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.806	-0.882	28.268	0.272	0.272	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.017	0.001	28.503	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	250	LEU	0	0.007	0.019	23.333	-0.011	-0.011	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.039	0.032	26.249	0.026	0.026	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.037	-0.031	28.156	0.018	0.018	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.025	0.025	22.487	0.002	0.002	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.045	-0.023	23.714	0.032	0.032	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.032	-0.019	25.055	0.029	0.029	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.044	-0.019	23.664	0.006	0.006	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.042	-0.042	19.949	0.025	0.025	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.002	0.013	22.109	0.058	0.058	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.025	0.001	17.688	0.065	0.065	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.083	0.068	21.615	-0.066	-0.066	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.056	0.020	21.650	0.075	0.075	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.042	-0.020	21.589	0.049	0.049	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.817	-0.886	18.795	0.883	0.883	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.002	0.026	17.130	0.217	0.217	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.062	-0.035	17.000	0.053	0.053	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.003	0.011	16.989	0.026	0.026	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.007	-0.008	13.104	0.279	0.279	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.000	0.001	12.588	0.259	0.259	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.868	0.938	13.814	-0.860	-0.860	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.816	-0.892	9.938	1.950	1.950	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.008	0.010	8.745	0.237	0.237	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.055	-0.015	10.196	-0.207	-0.207	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.057	-0.038	11.603	-0.265	-0.265	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.096	-0.056	5.958	-0.183	-0.183	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.022	0.023	6.245	-0.170	-0.170	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.002	0.001	6.168	0.913	0.913	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.068	-0.031	2.671	0.223	2.984	1.865	-1.038	-3.587	-0.001
278	A	278	GLY	0	0.034	0.016	2.462	-9.218	-6.092	1.694	-1.970	-2.850	-0.028
279	A	279	ARG	1	0.795	0.911	1.810	-33.451	-32.696	18.703	-5.780	-13.678	0.047
280	A	280	THR	0	-0.021	-0.024	3.433	-0.214	-0.221	0.162	0.468	-0.623	0.002
281	A	281	ILE	0	-0.024	-0.004	6.021	0.299	0.299	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.013	0.001	8.914	-0.074	-0.074	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.013	0.004	9.160	0.040	0.040	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.021	-0.010	10.044	-0.095	-0.095	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.037	0.012	8.579	-0.062	-0.062	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.036	-0.009	9.555	0.147	0.147	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.002	-0.012	12.009	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.797	-0.881	14.548	-0.314	-0.314	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.718	-0.805	16.848	0.105	0.105	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.733	-0.833	20.469	-0.083	-0.083	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.027	-0.005	17.747	-0.031	-0.031	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.015	0.004	22.540	0.043	0.043	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.026	-0.012	24.528	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.020	0.018	25.564	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.693	-0.758	24.539	0.020	0.020	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.014	0.013	20.838	-0.025	-0.025	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.047	0.023	23.312	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.897	0.972	26.204	-0.036	-0.036	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.016	-0.013	21.310	-0.032	-0.032	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.071	-0.035	21.625	-0.010	-0.010	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.092	-0.058	23.870	0.003	0.003	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.018	-0.001	27.464	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.063	-0.039	28.617	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.873	-0.920	31.068	-0.012	-0.012	0.000	0.000	0.000	0.000
305	A	503	HOH	0	-0.057	-0.046	11.124	-0.128	-0.128	0.000	0.000	0.000	0.000
306	A	507	HOH	0	-0.029	-0.029	60.218	0.001	0.001	0.000	0.000	0.000	0.000
307	A	508	HOH	0	-0.002	0.004	15.446	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	520	HOH	0	-0.029	-0.024	28.775	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	531	HOH	0	-0.062	-0.071	58.988	0.001	0.001	0.000	0.000	0.000	0.000
310	A	541	HOH	0	-0.048	-0.054	24.028	-0.008	-0.008	0.000	0.000	0.000	0.000
311	A	543	HOH	0	-0.028	-0.026	58.229	0.001	0.001	0.000	0.000	0.000	0.000
312	A	544	HOH	0	-0.051	-0.053	22.956	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	552	HOH	0	-0.009	-0.030	37.733	0.003	0.003	0.000	0.000	0.000	0.000
314	A	554	HOH	0	-0.058	-0.056	43.410	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	556	HOH	0	-0.027	-0.024	31.685	0.001	0.001	0.000	0.000	0.000	0.000
316	A	557	HOH	0	-0.021	-0.014	19.120	0.017	0.017	0.000	0.000	0.000	0.000
317	A	561	HOH	0	0.015	0.007	62.134	0.000	0.000	0.000	0.000	0.000	0.000
318	A	574	HOH	0	-0.017	-0.018	28.542	0.008	0.008	0.000	0.000	0.000	0.000
319	A	578	HOH	0	-0.049	-0.036	52.130	0.000	0.000	0.000	0.000	0.000	0.000
320	A	582	HOH	0	0.012	-0.009	27.263	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	587	HOH	0	0.014	0.009	23.534	-0.028	-0.028	0.000	0.000	0.000	0.000
322	A	588	HOH	0	-0.006	-0.011	36.523	0.002	0.002	0.000	0.000	0.000	0.000
323	A	591	HOH	0	-0.034	-0.046	26.027	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	592	HOH	0	-0.053	-0.041	34.820	0.002	0.002	0.000	0.000	0.000	0.000
325	A	595	HOH	0	-0.007	-0.003	50.280	0.000	0.000	0.000	0.000	0.000	0.000
326	A	597	HOH	0	-0.027	-0.050	19.160	-0.023	-0.023	0.000	0.000	0.000	0.000
327	A	601	HOH	0	-0.039	-0.037	10.493	0.165	0.165	0.000	0.000	0.000	0.000
328	A	603	HOH	0	-0.043	-0.048	52.370	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	604	HOH	0	-0.025	-0.021	63.099	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	609	HOH	0	-0.047	-0.039	24.668	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	611	HOH	0	-0.007	-0.047	46.631	0.001	0.001	0.000	0.000	0.000	0.000
332	A	616	HOH	0	0.023	0.007	41.037	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	623	HOH	0	-0.031	-0.034	7.258	-0.102	-0.102	0.000	0.000	0.000	0.000
334	A	626	HOH	0	-0.018	-0.029	36.010	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	630	HOH	0	-0.027	-0.023	55.183	0.000	0.000	0.000	0.000	0.000	0.000
336	A	634	HOH	0	-0.033	-0.031	15.055	-0.023	-0.023	0.000	0.000	0.000	0.000
337	A	636	HOH	0	-0.054	-0.045	24.771	-0.019	-0.019	0.000	0.000	0.000	0.000
338	A	638	HOH	0	-0.041	-0.042	45.487	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	642	HOH	0	-0.002	-0.007	44.436	0.002	0.002	0.000	0.000	0.000	0.000
340	A	644	HOH	0	-0.005	-0.001	24.411	-0.010	-0.010	0.000	0.000	0.000	0.000
341	A	647	HOH	0	-0.042	-0.029	12.028	0.080	0.080	0.000	0.000	0.000	0.000
342	A	650	HOH	0	-0.023	-0.030	27.056	0.010	0.010	0.000	0.000	0.000	0.000
343	A	654	HOH	0	0.004	-0.005	39.278	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	658	HOH	0	-0.042	-0.031	28.840	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	662	HOH	0	0.017	0.005	53.260	0.001	0.001	0.000	0.000	0.000	0.000
346	A	663	HOH	0	-0.012	-0.016	34.398	0.001	0.001	0.000	0.000	0.000	0.000
347	A	665	HOH	0	0.021	0.019	28.975	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	677	HOH	0	0.003	-0.006	36.064	0.001	0.001	0.000	0.000	0.000	0.000
349	A	682	HOH	0	-0.028	-0.019	20.110	-0.012	-0.012	0.000	0.000	0.000	0.000
350	A	690	HOH	0	0.026	0.012	58.255	0.000	0.000	0.000	0.000	0.000	0.000
351	A	691	HOH	0	0.002	0.000	28.226	0.007	0.007	0.000	0.000	0.000	0.000
352	A	692	HOH	0	-0.013	-0.019	30.853	0.012	0.012	0.000	0.000	0.000	0.000
353	A	698	HOH	0	0.019	0.010	65.068	0.000	0.000	0.000	0.000	0.000	0.000
354	A	709	HOH	0	-0.033	-0.035	53.587	0.000	0.000	0.000	0.000	0.000	0.000
355	A	710	HOH	0	-0.006	-0.011	31.608	0.009	0.009	0.000	0.000	0.000	0.000
356	A	717	HOH	0	-0.006	-0.004	56.286	0.001	0.001	0.000	0.000	0.000	0.000
357	A	718	HOH	0	-0.010	-0.005	24.185	0.007	0.007	0.000	0.000	0.000	0.000
358	A	722	HOH	0	0.000	-0.003	63.946	0.000	0.000	0.000	0.000	0.000	0.000
359	A	723	HOH	0	-0.005	-0.010	13.643	0.056	0.056	0.000	0.000	0.000	0.000
360	A	724	HOH	0	0.022	0.014	3.324	-1.942	-1.342	0.030	-0.348	-0.282	-0.003
361	A	727	HOH	0	-0.001	-0.005	26.341	0.000	0.000	0.000	0.000	0.000	0.000
362	A	728	HOH	0	0.015	0.000	29.029	0.000	0.000	0.000	0.000	0.000	0.000
363	A	730	HOH	0	-0.009	-0.007	41.482	0.004	0.004	0.000	0.000	0.000	0.000
364	A	739	HOH	0	0.033	0.020	32.593	0.005	0.005	0.000	0.000	0.000	0.000
365	A	740	HOH	0	-0.001	-0.011	45.389	0.000	0.000	0.000	0.000	0.000	0.000
366	A	742	HOH	0	0.005	-0.010	34.701	0.001	0.001	0.000	0.000	0.000	0.000
367	A	746	HOH	0	0.013	0.005	27.757	0.008	0.008	0.000	0.000	0.000	0.000
368	A	748	HOH	0	0.026	0.016	39.651	0.003	0.003	0.000	0.000	0.000	0.000
369	A	755	HOH	0	0.020	0.010	30.190	0.013	0.013	0.000	0.000	0.000	0.000
370	A	758	HOH	0	-0.015	-0.019	25.653	0.010	0.010	0.000	0.000	0.000	0.000
371	A	762	HOH	0	-0.047	-0.048	34.083	0.006	0.006	0.000	0.000	0.000	0.000
372	A	768	HOH	0	0.030	0.020	46.380	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	769	HOH	0	0.031	0.019	41.915	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	775	HOH	0	-0.031	-0.027	34.892	0.002	0.002	0.000	0.000	0.000	0.000
375	A	778	HOH	0	-0.029	-0.042	35.716	0.005	0.005	0.000	0.000	0.000	0.000
376	A	824	HOH	0	-0.004	-0.008	32.970	0.000	0.000	0.000	0.000	0.000	0.000
377	A	837	HOH	0	0.040	0.027	64.881	0.001	0.001	0.000	0.000	0.000	0.000
378	A	840	HOH	0	-0.020	-0.026	10.369	0.125	0.125	0.000	0.000	0.000	0.000
379	A	843	HOH	0	0.026	0.015	49.301	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	855	HOH	0	-0.050	-0.038	63.757	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	864	HOH	0	0.014	0.004	24.833	-0.021	-0.021	0.000	0.000	0.000	0.000
382	A	867	HOH	0	0.030	0.007	28.021	0.016	0.016	0.000	0.000	0.000	0.000

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