FMO DATABASE

FMODB ID: YQ5G2

Calculation Name: 7AGA-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 4-{[(2,6-dichlorophenyl)carbonyl]amino}-n-piperidin-4-yl-1h-pyrazole-3-carboxamide

ligand 3-letter code: LZE

PDB ID: 7AGA

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-02-22

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	390
LigandCharge	LZE=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4763781.181694
FMO2-HF: Nuclear repulsion	4633824.204843
FMO2-HF: Total energy	-129956.976851
FMO2-MP2: Total energy	-130319.800461

3D Structure

Snapshot

Ligand structure

LZE

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.
-158.559	-132.529	34.752	-17.136	-43.653	0.068

Interactive mode: IFIE and PIEDA for fragment #390(A:401:LZE )

Summations of interaction energy for fragment #390(A:401:LZE )

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.
-158.559	-132.529	34.752	-17.136	-43.653	-0.068

Interaction energy analysis for fragmet #390(A:401:LZE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.932 / q_NPA : 1.002

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	-0.012	-0.003	19.760	0.398	0.398	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.048	-0.020	20.052	0.189	0.189	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.008	-0.006	11.003	-0.893	-0.893	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.931	0.949	15.650	15.780	15.780	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.866	0.940	11.000	20.482	20.482	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.015	0.016	11.588	0.933	0.933	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.029	0.022	10.237	-2.348	-2.348	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.010	-0.008	3.871	-0.432	-0.233	0.000	-0.020	-0.179	0.000
9	A	9	PRO	0	0.023	0.006	9.765	1.877	1.877	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.031	0.000	11.890	-1.578	-1.578	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.034	0.037	13.942	0.307	0.307	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.872	0.921	11.755	24.157	24.157	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.043	0.027	11.631	0.410	0.410	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.837	-0.904	14.683	-15.848	-15.848	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.079	-0.026	17.976	0.903	0.903	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.026	-0.015	16.509	0.300	0.300	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.037	0.028	17.593	-0.289	-0.289	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.001	0.010	20.350	0.694	0.694	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.025	0.023	23.418	-0.352	-0.352	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.004	-0.004	24.605	0.264	0.264	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.032	0.024	27.241	-0.053	-0.053	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.064	-0.013	30.530	0.212	0.212	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.007	0.006	32.288	0.046	0.046	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.025	-0.002	35.066	0.109	0.109	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.049	-0.003	28.769	0.048	0.048	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.007	-0.011	28.296	0.054	0.054	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.069	-0.033	23.397	-0.096	-0.096	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.028	-0.018	20.653	0.387	0.387	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.015	0.000	20.892	-0.067	-0.067	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.015	-0.010	14.451	-0.149	-0.149	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.007	-0.010	18.795	0.283	0.283	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.001	0.005	14.818	-0.551	-0.551	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.694	-0.811	19.024	-15.876	-15.876	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.852	-0.905	21.514	-12.016	-12.016	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.002	-0.003	21.339	0.614	0.614	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.008	-0.007	21.604	-0.633	-0.633	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.041	-0.023	18.262	0.343	0.343	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.011	0.001	20.214	-0.106	-0.106	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.035	0.020	20.091	0.045	0.045	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.833	0.889	22.094	12.398	12.398	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.078	-0.054	23.073	0.774	0.774	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.046	0.015	26.115	0.334	0.334	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.082	-0.045	27.787	0.441	0.441	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.076	-0.019	29.909	0.400	0.400	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.010	-0.012	31.732	-0.088	-0.088	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.005	-0.030	32.779	-0.273	-0.273	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.937	-0.959	33.834	-7.831	-7.831	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.786	-0.876	33.452	-8.822	-8.822	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.028	-0.013	26.902	-0.147	-0.147	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.006	0.011	30.834	-0.238	-0.238	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.052	-0.032	32.370	-0.265	-0.265	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.004	0.040	30.094	0.237	0.237	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.005	-0.012	32.106	-0.429	-0.429	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.029	-0.028	27.488	0.192	0.192	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.772	-0.878	29.880	-10.317	-10.317	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.842	-0.905	32.926	-8.176	-8.176	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.046	-0.036	32.736	0.159	0.159	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.035	-0.022	29.852	0.050	0.050	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.011	0.010	33.616	0.108	0.108	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.873	0.942	36.954	7.892	7.892	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.880	0.965	32.997	9.243	9.243	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.020	0.004	35.718	0.091	0.091	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.032	0.016	33.049	-0.318	-0.318	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.047	0.047	33.515	-0.282	-0.282	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.029	-0.014	35.023	0.129	0.129	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.019	0.018	29.255	-0.112	-0.112	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.007	-0.002	31.761	0.015	0.015	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.027	0.018	26.462	-0.313	-0.313	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.035	-0.018	28.256	0.410	0.410	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.054	0.022	26.196	-0.496	-0.496	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.020	0.011	26.931	0.331	0.331	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.033	-0.017	28.555	0.191	0.191	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.020	-0.006	30.689	0.382	0.382	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.013	0.004	30.694	-0.328	-0.328	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.005	0.001	26.497	0.063	0.063	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.907	0.960	30.963	8.760	8.760	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.016	0.015	29.459	-0.248	-0.248	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.068	-0.050	30.839	0.402	0.402	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.017	-0.012	31.137	0.197	0.197	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.044	-0.009	28.346	-0.281	-0.281	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.011	0.006	26.467	0.193	0.193	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.005	0.009	25.563	-0.376	-0.376	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.035	0.034	19.108	0.254	0.254	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.031	-0.011	19.703	0.130	0.130	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.034	-0.010	20.710	0.725	0.725	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.002	0.005	18.154	-0.037	-0.037	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.029	-0.015	21.525	0.498	0.498	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.892	0.950	20.453	13.896	13.896	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.009	-0.024	23.700	0.654	0.654	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.849	0.930	25.617	11.125	11.125	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.017	0.000	26.023	0.498	0.498	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.893	-0.951	28.620	-9.890	-9.890	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.040	-0.019	27.858	0.192	0.192	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.012	-0.008	24.327	-0.317	-0.317	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.028	-0.023	20.051	0.802	0.802	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.001	-0.001	22.363	-0.453	-0.453	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.906	0.957	20.148	13.256	13.256	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.020	0.024	17.339	-1.013	-1.013	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.035	-0.002	13.360	0.234	0.234	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.881	0.917	12.790	21.133	21.133	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.083	-0.047	10.713	-2.424	-2.424	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.954	0.968	7.496	35.394	35.394	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.008	0.010	9.791	-1.491	-1.491	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.010	-0.012	5.188	-0.435	-0.435	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.843	0.899	8.427	20.626	20.626	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.055	-0.019	4.482	-1.518	-1.290	-0.001	-0.014	-0.213	0.000
107	A	107	GLN	0	0.039	0.003	3.363	3.045	3.940	0.507	-0.219	-1.182	0.001
108	A	108	PRO	0	0.013	0.009	4.593	-2.749	-2.308	0.000	-0.078	-0.364	0.000
109	A	109	GLY	0	0.012	-0.016	2.283	-7.309	-5.711	3.362	-2.213	-2.747	-0.020
110	A	110	GLN	0	-0.024	-0.007	1.881	-8.687	-8.747	11.922	-3.388	-8.474	0.020
111	A	111	THR	0	0.001	-0.029	4.616	-0.326	0.040	0.001	-0.036	-0.331	0.000
112	A	112	PHE	0	-0.029	-0.009	4.252	-9.705	-9.430	0.000	-0.033	-0.242	0.000
113	A	113	SER	0	0.028	0.022	6.302	3.859	3.859	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.008	0.011	9.419	-0.600	-0.600	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.006	0.013	12.425	0.649	0.649	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.027	0.035	15.268	0.395	0.395	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.032	-0.003	18.236	0.222	0.222	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.030	-0.005	20.937	0.118	0.118	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.000	-0.016	24.516	0.069	0.069	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.014	0.012	23.208	0.254	0.254	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.060	-0.020	23.493	-0.168	-0.168	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.002	-0.026	19.368	-0.112	-0.112	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.055	-0.015	20.841	0.528	0.528	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.023	-0.001	19.667	0.466	0.466	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.023	-0.012	13.395	-0.581	-0.581	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.004	0.006	14.239	0.527	0.527	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.006	0.005	6.518	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.012	0.020	9.880	2.480	2.480	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.029	0.015	6.301	-3.752	-3.752	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.012	0.033	6.892	3.226	3.226	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.742	0.832	6.648	19.021	19.021	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.031	0.014	6.338	-0.280	-0.280	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.056	0.003	7.906	-0.134	-0.134	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.001	-0.023	8.979	0.858	0.858	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.023	-0.010	11.164	0.487	0.487	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.021	-0.012	11.394	-1.613	-1.613	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.917	0.944	13.041	17.446	17.446	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.014	0.008	15.024	-0.791	-0.791	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.016	-0.014	17.082	1.062	1.062	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.016	-0.005	15.162	-0.463	-0.463	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.081	0.058	21.271	0.513	0.513	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.017	0.007	24.281	-0.484	-0.484	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.052	0.032	25.863	0.195	0.195	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.004	-0.007	20.550	-0.391	-0.391	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.048	-0.008	20.142	-0.864	-0.864	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.056	0.012	18.948	0.469	0.469	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.044	-0.023	16.609	-0.412	-0.412	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.004	-0.007	12.544	-0.342	-0.342	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.027	-0.025	9.882	0.152	0.152	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.031	-0.035	7.274	-0.578	-0.578	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.007	-0.035	2.571	-15.935	-12.792	1.312	-1.724	-2.731	-0.021
152	A	152	ILE	0	-0.041	-0.008	4.652	4.394	4.487	-0.001	-0.006	-0.087	0.000
153	A	153	ASP	-1	-0.935	-0.960	4.239	-52.043	-51.817	-0.001	-0.015	-0.211	0.000
154	A	154	TYR	0	0.037	0.022	5.738	4.622	4.622	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.824	-0.920	9.170	-21.289	-21.289	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.025	-0.005	8.361	2.387	2.387	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.005	-0.009	7.370	-5.081	-5.081	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.026	-0.004	4.821	1.761	1.761	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.082	0.033	6.676	-3.563	-3.563	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.005	0.027	6.138	-1.248	-1.248	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.022	0.021	8.221	1.264	1.264	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.034	0.039	11.121	0.269	0.269	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.036	0.020	14.738	-0.395	-0.395	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.004	0.005	17.081	1.457	1.457	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.012	0.019	20.081	0.948	0.948	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.872	-0.923	20.799	-13.483	-13.483	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.027	0.000	18.509	0.537	0.537	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.043	0.008	22.540	0.026	0.026	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.050	-0.031	20.327	0.219	0.219	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.018	0.018	21.783	-0.113	-0.113	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.037	0.002	16.665	-0.488	-0.488	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.022	-0.028	17.001	-0.287	-0.287	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.042	0.015	16.146	-0.728	-0.728	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.021	-0.007	16.038	0.616	0.616	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.027	0.000	15.429	0.184	0.184	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.729	-0.846	11.966	-21.279	-21.279	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.011	-0.013	11.559	1.448	1.448	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.909	-0.919	14.335	-17.274	-17.274	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.006	0.015	16.343	1.129	1.129	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.054	-0.038	16.228	1.708	1.708	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.056	0.008	15.866	-1.193	-1.193	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.071	-0.022	9.687	-0.658	-0.658	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.047	0.016	13.264	0.572	0.572	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.024	-0.012	14.180	0.161	0.161	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.033	0.009	14.866	0.765	0.765	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.013	0.016	19.383	-0.223	-0.223	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.714	-0.797	22.616	-12.285	-12.285	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.847	0.906	24.793	10.618	10.618	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.016	-0.005	26.442	-0.282	-0.282	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.036	0.008	26.509	0.486	0.486	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.023	-0.004	26.607	-0.270	-0.270	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.038	0.017	21.638	-0.310	-0.310	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.002	0.005	21.465	-0.258	-0.258	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.026	0.021	16.124	-0.170	-0.170	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.018	0.011	15.831	0.543	0.543	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.003	-0.014	14.410	-0.100	-0.100	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.831	-0.888	11.142	-18.376	-18.376	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.032	-0.031	9.430	0.290	0.290	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.005	-0.005	8.984	-0.998	-0.998	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.031	-0.008	2.557	-1.162	-0.581	0.404	-0.166	-0.819	-0.001
201	A	201	THR	0	0.031	-0.013	5.511	-0.722	-0.722	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.019	0.006	2.545	-0.619	-0.040	2.647	-0.547	-2.679	0.002
203	A	203	ASN	0	-0.015	-0.027	2.475	-7.001	-4.868	1.087	-1.174	-2.047	-0.018
204	A	204	VAL	0	-0.009	0.018	4.970	1.293	1.347	-0.001	-0.005	-0.048	0.000
205	A	205	LEU	0	0.005	-0.001	8.069	0.831	0.831	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.014	0.014	6.147	0.698	0.698	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.027	-0.023	8.102	0.517	0.517	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.009	0.005	10.293	0.925	0.925	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.016	-0.035	10.361	0.593	0.593	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.024	0.013	11.768	0.509	0.509	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.005	0.003	13.599	0.696	0.696	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.023	-0.005	16.137	0.702	0.702	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.056	-0.023	14.268	0.555	0.555	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.038	-0.034	16.724	0.670	0.670	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.003	0.014	19.852	0.463	0.463	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.855	-0.919	19.306	-12.171	-12.171	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.955	0.951	19.576	10.625	10.625	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.041	-0.025	21.280	0.396	0.396	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.023	0.010	16.677	0.373	0.373	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.006	0.024	18.113	-0.087	-0.087	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.009	0.010	21.123	0.431	0.431	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.910	0.947	23.292	8.741	8.741	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.036	-0.013	22.584	0.350	0.350	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.050	-0.011	20.443	-0.364	-0.364	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.021	-0.024	17.661	0.185	0.185	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.017	0.010	19.142	-0.095	-0.095	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.053	0.023	12.640	-0.059	-0.059	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.020	-0.010	16.026	-0.464	-0.464	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.802	-0.877	18.275	-10.469	-10.469	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.040	0.018	11.726	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.036	0.009	12.635	-0.576	-0.576	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.051	-0.007	15.178	0.044	0.044	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.020	-0.010	17.545	0.186	0.186	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.016	0.000	12.292	-0.045	-0.045	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.017	0.003	14.393	-0.193	-0.193	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.900	0.957	15.838	9.846	9.846	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.005	0.003	15.764	0.351	0.351	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.046	-0.014	14.251	-0.475	-0.475	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.029	0.006	10.365	-0.746	-0.746	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.823	-0.840	6.286	-19.343	-19.343	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.006	0.014	8.910	0.188	0.188	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.008	0.011	7.709	-1.193	-1.193	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.038	0.012	7.161	1.043	1.043	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.027	-0.005	9.305	0.263	0.263	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.806	-0.884	5.369	-17.450	-17.450	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.003	0.009	4.091	-2.061	-1.114	0.008	-0.126	-0.829	0.001
247	A	247	VAL	0	-0.016	-0.004	6.456	-0.816	-0.816	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.804	-0.863	8.168	-16.606	-16.606	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.010	0.007	2.891	-3.455	-1.173	2.094	-0.829	-3.546	0.006
250	A	250	LEU	0	-0.023	-0.001	6.432	-1.553	-1.553	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.024	0.028	8.191	0.629	0.629	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.018	-0.019	9.274	0.881	0.881	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.026	0.018	8.409	0.692	0.692	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.027	-0.021	11.955	1.159	1.159	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.031	-0.023	14.081	0.801	0.801	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.052	-0.026	14.674	0.921	0.921	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.011	-0.025	15.448	0.758	0.758	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.004	0.016	17.947	0.658	0.658	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.025	0.004	16.867	0.561	0.561	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.036	0.042	15.989	-0.857	-0.857	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.035	0.008	11.163	0.009	0.009	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.008	-0.011	14.077	-0.091	-0.091	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.738	-0.819	16.337	-11.205	-11.205	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.018	0.015	12.831	0.443	0.443	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.063	-0.032	13.153	-0.246	-0.246	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.036	0.034	14.842	0.212	0.212	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.006	-0.007	17.162	0.444	0.444	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.010	0.000	11.514	0.191	0.191	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.855	0.935	15.892	10.679	10.679	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.820	-0.898	17.861	-9.827	-9.827	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.021	0.003	16.547	0.305	0.305	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.045	-0.008	14.083	0.190	0.190	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.066	-0.031	18.427	0.237	0.237	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.090	-0.054	21.905	0.631	0.631	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.035	0.027	21.263	0.274	0.274	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.021	-0.019	18.791	0.100	0.100	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.089	-0.041	22.586	0.416	0.416	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.026	0.016	25.495	0.223	0.223	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.890	0.976	23.780	9.863	9.863	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.002	-0.011	21.428	-0.235	-0.235	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.016	0.001	16.289	0.289	0.289	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.020	0.017	14.776	-0.494	-0.494	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.018	0.004	18.443	-0.420	-0.420	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.026	-0.026	16.474	0.150	0.150	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.004	-0.007	18.977	0.245	0.245	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.035	-0.009	14.719	0.461	0.461	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.015	-0.003	13.154	-0.414	-0.414	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.753	-0.799	11.596	-17.695	-17.695	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.737	-0.831	7.128	-21.693	-21.693	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.733	-0.824	6.289	-25.344	-25.344	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.018	0.001	7.171	-1.180	-1.180	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.008	0.002	2.693	-2.217	-0.744	0.694	-0.454	-1.715	0.003
293	A	293	PRO	0	0.060	0.004	2.648	0.010	-0.490	3.388	-0.711	-2.177	0.007
294	A	294	PHE	0	-0.007	-0.001	2.897	-10.070	-4.067	4.298	-2.106	-8.196	-0.005
295	A	295	ASP	-1	-0.715	-0.780	4.874	-47.580	-47.345	-0.001	-0.007	-0.227	0.000
296	A	296	VAL	0	0.028	0.021	6.807	2.138	2.138	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.042	0.026	8.118	1.531	1.531	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.860	0.943	2.819	52.885	53.684	0.124	-0.230	-0.693	-0.002
299	A	299	GLN	0	-0.018	-0.038	8.247	3.734	3.734	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.052	-0.030	11.206	1.921	1.921	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.051	-0.027	11.637	1.715	1.715	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.021	0.004	12.356	1.071	1.071	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.046	-0.023	7.582	0.368	0.368	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.006	-0.003	10.787	0.161	0.161	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.922	-0.948	6.632	-24.011	-24.011	0.000	0.000	0.000	0.000
306	A	502	HOH	0	-0.041	-0.032	28.619	-0.174	-0.174	0.000	0.000	0.000	0.000
307	A	503	HOH	0	-0.033	-0.030	33.562	0.015	0.015	0.000	0.000	0.000	0.000
308	A	505	HOH	0	-0.055	-0.044	11.536	0.235	0.235	0.000	0.000	0.000	0.000
309	A	506	HOH	0	-0.054	-0.057	11.613	0.161	0.161	0.000	0.000	0.000	0.000
310	A	508	HOH	0	-0.035	-0.030	33.809	-0.099	-0.099	0.000	0.000	0.000	0.000
311	A	511	HOH	0	0.001	-0.025	11.243	-0.619	-0.619	0.000	0.000	0.000	0.000
312	A	514	HOH	0	0.013	-0.010	37.935	-0.068	-0.068	0.000	0.000	0.000	0.000
313	A	517	HOH	0	-0.005	-0.025	16.053	-0.341	-0.341	0.000	0.000	0.000	0.000
314	A	520	HOH	0	-0.043	-0.047	20.952	0.194	0.194	0.000	0.000	0.000	0.000
315	A	525	HOH	0	-0.005	-0.007	9.162	0.818	0.818	0.000	0.000	0.000	0.000
316	A	526	HOH	0	-0.004	-0.019	2.599	-12.997	-11.038	0.772	-1.180	-1.550	-0.017
317	A	527	HOH	0	-0.046	-0.037	20.602	0.092	0.092	0.000	0.000	0.000	0.000
318	A	530	HOH	0	-0.019	-0.020	32.442	0.005	0.005	0.000	0.000	0.000	0.000
319	A	532	HOH	0	0.015	0.002	33.127	-0.031	-0.031	0.000	0.000	0.000	0.000
320	A	534	HOH	0	-0.028	-0.023	6.366	0.094	0.094	0.000	0.000	0.000	0.000
321	A	538	HOH	0	-0.058	-0.051	16.869	0.317	0.317	0.000	0.000	0.000	0.000
322	A	541	HOH	0	-0.019	-0.025	7.803	0.649	0.649	0.000	0.000	0.000	0.000
323	A	542	HOH	0	-0.028	-0.030	13.835	0.313	0.313	0.000	0.000	0.000	0.000
324	A	545	HOH	0	-0.016	-0.031	7.526	0.266	0.266	0.000	0.000	0.000	0.000
325	A	546	HOH	0	-0.007	-0.005	20.828	0.289	0.289	0.000	0.000	0.000	0.000
326	A	552	HOH	0	-0.016	-0.016	3.724	3.096	3.180	0.001	-0.020	-0.065	0.000
327	A	554	HOH	0	-0.003	-0.010	25.852	0.229	0.229	0.000	0.000	0.000	0.000
328	A	555	HOH	0	-0.002	-0.008	14.612	0.099	0.099	0.000	0.000	0.000	0.000
329	A	558	HOH	0	-0.041	-0.050	10.610	0.612	0.612	0.000	0.000	0.000	0.000
330	A	561	HOH	0	-0.028	-0.022	25.423	0.015	0.015	0.000	0.000	0.000	0.000
331	A	565	HOH	0	-0.005	-0.007	35.963	-0.084	-0.084	0.000	0.000	0.000	0.000
332	A	568	HOH	0	-0.036	-0.031	17.625	-0.160	-0.160	0.000	0.000	0.000	0.000
333	A	569	HOH	0	-0.048	-0.040	20.092	0.191	0.191	0.000	0.000	0.000	0.000
334	A	571	HOH	0	-0.028	-0.035	20.591	-0.216	-0.216	0.000	0.000	0.000	0.000
335	A	577	HOH	0	-0.054	-0.050	5.910	0.090	0.090	0.000	0.000	0.000	0.000
336	A	578	HOH	0	-0.010	-0.024	4.509	-4.335	-4.290	0.000	-0.008	-0.038	0.000
337	A	580	HOH	0	-0.017	-0.027	12.416	0.419	0.419	0.000	0.000	0.000	0.000
338	A	581	HOH	0	-0.004	0.001	18.662	0.073	0.073	0.000	0.000	0.000	0.000
339	A	582	HOH	0	-0.009	-0.003	16.197	0.395	0.395	0.000	0.000	0.000	0.000
340	A	583	HOH	0	-0.058	-0.055	20.873	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	589	HOH	0	-0.009	-0.010	12.728	0.416	0.416	0.000	0.000	0.000	0.000
342	A	593	HOH	0	-0.017	-0.027	14.330	0.034	0.034	0.000	0.000	0.000	0.000
343	A	594	HOH	0	-0.022	-0.030	10.170	1.152	1.152	0.000	0.000	0.000	0.000
344	A	595	HOH	0	0.016	0.010	14.701	0.176	0.176	0.000	0.000	0.000	0.000
345	A	596	HOH	0	-0.011	-0.022	17.454	0.133	0.133	0.000	0.000	0.000	0.000
346	A	599	HOH	0	0.002	-0.005	20.244	-0.299	-0.299	0.000	0.000	0.000	0.000
347	A	600	HOH	0	-0.020	-0.039	7.615	-0.550	-0.550	0.000	0.000	0.000	0.000
348	A	603	HOH	0	0.030	0.017	29.852	-0.156	-0.156	0.000	0.000	0.000	0.000
349	A	604	HOH	0	-0.008	-0.011	17.779	-0.280	-0.280	0.000	0.000	0.000	0.000
350	A	605	HOH	0	-0.025	-0.025	15.818	-0.425	-0.425	0.000	0.000	0.000	0.000
351	A	606	HOH	0	-0.013	-0.011	20.474	0.024	0.024	0.000	0.000	0.000	0.000
352	A	609	HOH	0	-0.034	-0.025	10.886	0.086	0.086	0.000	0.000	0.000	0.000
353	A	617	HOH	0	0.023	0.013	15.295	0.156	0.156	0.000	0.000	0.000	0.000
354	A	618	HOH	0	0.035	0.011	20.823	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	624	HOH	0	0.010	-0.001	24.089	0.098	0.098	0.000	0.000	0.000	0.000
356	A	626	HOH	0	0.005	-0.007	25.309	-0.053	-0.053	0.000	0.000	0.000	0.000
357	A	627	HOH	0	-0.015	-0.012	9.282	0.233	0.233	0.000	0.000	0.000	0.000
358	A	628	HOH	0	-0.034	-0.035	29.135	0.089	0.089	0.000	0.000	0.000	0.000
359	A	631	HOH	0	0.009	0.003	16.003	0.017	0.017	0.000	0.000	0.000	0.000
360	A	636	HOH	0	0.002	0.001	36.351	0.043	0.043	0.000	0.000	0.000	0.000
361	A	637	HOH	0	0.001	-0.009	23.144	0.231	0.231	0.000	0.000	0.000	0.000
362	A	640	HOH	0	0.014	-0.017	11.992	0.276	0.276	0.000	0.000	0.000	0.000
363	A	641	HOH	0	-0.039	-0.039	22.544	0.151	0.151	0.000	0.000	0.000	0.000
364	A	646	HOH	0	0.020	0.014	35.303	0.013	0.013	0.000	0.000	0.000	0.000
365	A	647	HOH	0	0.001	-0.006	4.743	-0.242	-0.196	0.000	-0.002	-0.045	0.000
366	A	651	HOH	0	0.052	0.029	25.686	-0.151	-0.151	0.000	0.000	0.000	0.000
367	A	652	HOH	0	0.005	-0.003	15.050	-0.435	-0.435	0.000	0.000	0.000	0.000
368	A	653	HOH	0	0.014	0.012	31.881	0.063	0.063	0.000	0.000	0.000	0.000
369	A	660	HOH	0	0.037	0.014	16.741	0.080	0.080	0.000	0.000	0.000	0.000
370	A	661	HOH	0	-0.042	-0.037	20.990	0.114	0.114	0.000	0.000	0.000	0.000
371	A	662	HOH	0	-0.022	-0.021	24.167	0.253	0.253	0.000	0.000	0.000	0.000
372	A	664	HOH	0	-0.041	-0.033	27.382	-0.035	-0.035	0.000	0.000	0.000	0.000
373	A	665	HOH	0	-0.031	-0.042	5.862	-0.843	-0.843	0.000	0.000	0.000	0.000
374	A	667	HOH	0	-0.004	-0.012	8.858	0.264	0.264	0.000	0.000	0.000	0.000
375	A	671	HOH	0	-0.011	-0.006	17.662	-0.333	-0.333	0.000	0.000	0.000	0.000
376	A	673	HOH	0	0.007	0.002	18.236	0.117	0.117	0.000	0.000	0.000	0.000
377	A	674	HOH	0	-0.007	-0.012	23.806	0.015	0.015	0.000	0.000	0.000	0.000
378	A	676	HOH	0	-0.030	-0.029	2.287	-4.488	-2.692	2.135	-1.805	-2.127	-0.024
379	A	678	HOH	0	-0.007	-0.027	18.229	0.237	0.237	0.000	0.000	0.000	0.000
380	A	679	HOH	0	-0.010	-0.011	14.039	0.164	0.164	0.000	0.000	0.000	0.000
381	A	684	HOH	0	0.006	-0.004	17.999	0.224	0.224	0.000	0.000	0.000	0.000
382	A	685	HOH	0	0.019	0.002	33.815	0.061	0.061	0.000	0.000	0.000	0.000
383	A	693	HOH	0	-0.013	-0.009	36.629	-0.063	-0.063	0.000	0.000	0.000	0.000
384	A	707	HOH	0	0.001	-0.001	16.552	-0.130	-0.130	0.000	0.000	0.000	0.000
385	A	710	HOH	0	-0.016	-0.023	3.526	0.040	0.150	0.001	-0.020	-0.091	0.000
386	A	712	HOH	0	-0.020	-0.019	32.841	0.113	0.113	0.000	0.000	0.000	0.000
387	A	716	HOH	0	-0.002	-0.002	37.869	-0.050	-0.050	0.000	0.000	0.000	0.000
388	A	718	HOH	0	0.024	0.017	41.227	-0.076	-0.076	0.000	0.000	0.000	0.000
389	A	722	HOH	0	0.018	0.017	30.579	0.114	0.114	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #390(A:401:LZE )