FMO DATABASE

FMODB ID: Z248N

Calculation Name: 7AP6-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 4-(4-ethyl-5-fluoranyl-2-oxidanyl-phenoxy)-3-fluoranyl-benzamide

ligand 3-letter code: RQN

PDB ID: 7AP6

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	392
LigandCharge	RQN=-1,CYM=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4760111.688116
FMO2-HF: Nuclear repulsion	4630531.229981
FMO2-HF: Total energy	-129580.458135
FMO2-MP2: Total energy	-129944.160163

3D Structure

Snapshot

Ligand structure

RQN

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.
-43.964	-44.423	97.843	-36.109	-61.276	-0.132

Interactive mode: IFIE and PIEDA for fragment #392(A:401:RQN )

Summations of interaction energy for fragment #392(A:401:RQN )

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.
-43.964	-44.423	97.843	-36.109	-61.276	0.132

Interaction energy analysis for fragmet #392(A:401:RQN )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.866 / q_NPA : -0.954

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	0.004	0.000	34.208	-0.201	-0.201	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.058	-0.018	30.643	0.122	0.122	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.024	0.009	25.708	0.039	0.039	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.947	0.959	22.990	-10.450	-10.450	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.903	0.970	17.721	-13.152	-13.152	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.031	0.004	20.473	0.144	0.144	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.021	0.015	17.668	0.171	0.171	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.004	-0.007	19.593	-0.632	-0.632	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.015	0.000	20.212	0.461	0.461	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.030	0.002	17.922	-0.042	-0.042	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.041	0.039	19.736	0.446	0.446	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.845	0.912	22.321	-10.963	-10.963	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.034	0.027	16.266	0.065	0.065	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.844	-0.906	17.965	15.502	15.502	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.012	0.010	19.013	0.393	0.393	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.077	-0.033	18.804	-0.656	-0.656	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.040	0.029	12.651	0.348	0.348	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.022	-0.015	14.587	-1.082	-1.082	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.023	-0.008	11.980	2.236	2.236	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.003	-0.006	10.416	-2.298	-2.298	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.034	0.025	9.857	3.529	3.529	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.049	0.003	10.256	-3.099	-3.099	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.011	0.016	10.670	1.814	1.814	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.017	-0.023	10.263	-1.864	-1.864	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.003	0.023	5.051	0.387	0.516	-0.001	-0.005	-0.123	0.000
26	A	26	THR	0	-0.002	-0.018	7.117	-3.756	-3.756	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.039	-0.012	4.202	5.233	5.566	0.000	-0.055	-0.278	0.000
28	A	28	ASN	0	-0.040	-0.027	7.064	-8.485	-8.485	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.018	0.002	9.735	1.568	1.568	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.009	-0.006	12.467	-0.961	-0.961	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.005	-0.013	15.622	-0.427	-0.427	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.003	0.005	18.843	-0.554	-0.554	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.785	-0.882	21.756	12.372	12.372	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.858	-0.908	23.777	12.551	12.551	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.000	0.006	18.408	0.093	0.093	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.009	-0.005	14.624	0.130	0.130	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.027	-0.020	14.096	0.208	0.208	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.012	0.002	9.672	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.040	0.018	5.451	-2.753	-2.753	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.839	0.899	6.572	-23.809	-23.809	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.032	-0.021	2.215	-9.088	-8.528	10.465	-3.171	-7.853	0.011
42	A	42	VAL	0	-0.001	0.000	4.208	2.899	3.130	-0.001	-0.026	-0.204	0.000
43	A	43	ILE	0	-0.087	-0.061	6.577	-2.337	-2.337	0.000	0.000	0.000	0.000
44	A	44	CYM	-1	-0.799	-0.886	4.531	29.685	29.788	-0.001	-0.007	-0.096	0.000
45	A	45	THR	0	-0.036	-0.045	6.688	3.194	3.194	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.001	-0.015	6.829	0.886	0.886	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.916	-0.941	7.447	25.056	25.056	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.866	-0.941	7.671	22.104	22.104	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.001	0.018	2.048	-1.071	-3.275	9.025	-1.359	-5.462	-0.005
50	A	50	LEU	0	-0.023	0.008	4.543	-0.077	0.017	-0.001	-0.007	-0.086	0.000
51	A	51	ASN	0	-0.089	-0.065	7.349	-1.057	-1.057	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.064	0.070	5.251	-1.913	-1.913	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.029	-0.024	8.584	-0.409	-0.409	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.034	-0.021	3.833	-0.332	-0.100	0.001	-0.033	-0.200	0.000
55	A	55	GLU	-1	-0.791	-0.875	10.389	17.733	17.733	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.827	-0.901	13.986	15.007	15.007	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.082	-0.058	8.662	-0.981	-0.981	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.042	-0.018	12.228	0.131	0.131	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.001	0.014	13.868	-0.734	-0.734	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.849	0.942	13.817	-18.752	-18.752	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.845	0.945	11.256	-23.036	-23.036	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.021	-0.001	16.439	-0.995	-0.995	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.032	0.019	18.057	1.189	1.189	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.039	0.035	19.099	0.519	0.519	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.016	-0.002	16.091	-0.343	-0.343	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.022	0.020	11.569	1.286	1.286	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.005	0.000	14.750	-1.445	-1.445	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.038	0.023	14.488	1.754	1.754	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.029	-0.017	15.845	-1.232	-1.232	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.063	0.032	16.802	1.027	1.027	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.014	0.010	18.968	-0.923	-0.923	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.031	-0.022	19.874	0.746	0.746	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.017	0.004	22.078	-0.499	-0.499	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.024	0.016	20.631	0.824	0.824	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.009	-0.001	19.352	-0.764	-0.764	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.905	0.961	21.001	-11.199	-11.199	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.028	0.024	17.982	-0.249	-0.249	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.074	-0.053	21.344	-0.440	-0.440	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.013	-0.015	21.406	-0.627	-0.627	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.025	-0.005	15.491	0.897	0.897	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.030	0.000	16.668	-0.727	-0.727	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.001	0.019	11.340	1.553	1.553	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.007	0.014	13.703	-1.328	-1.328	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.047	-0.026	12.651	0.483	0.483	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.008	0.024	7.289	0.187	0.187	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.008	0.011	8.245	2.757	2.757	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.018	-0.006	10.024	-1.650	-1.650	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.883	0.943	12.484	-14.997	-14.997	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.001	-0.019	13.500	-0.922	-0.922	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.850	0.928	17.405	-12.527	-12.527	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.022	0.000	19.902	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.894	-0.949	22.632	11.703	11.703	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.047	-0.023	24.934	-0.650	-0.650	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.020	-0.004	24.650	0.540	0.540	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.002	-0.017	21.926	-0.725	-0.725	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.001	0.012	24.797	-0.224	-0.224	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.829	0.915	22.788	-14.337	-14.337	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.020	0.024	24.433	0.601	0.601	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.018	0.008	23.095	-0.623	-0.623	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.871	0.911	25.943	-9.810	-9.810	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.056	-0.038	22.063	0.458	0.458	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.888	0.916	23.563	-11.561	-11.561	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.011	0.011	18.808	0.592	0.592	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.009	-0.011	20.215	-0.662	-0.662	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.829	0.901	14.764	-15.816	-15.816	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.047	-0.021	16.350	-0.810	-0.810	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.048	0.018	20.046	0.520	0.520	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.023	0.009	19.093	0.318	0.318	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.043	0.017	19.401	-0.706	-0.706	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.019	0.011	20.381	-0.543	-0.543	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.005	-0.023	17.926	0.726	0.726	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.017	0.006	12.058	-0.296	-0.296	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.034	0.029	15.680	-0.032	-0.032	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.009	0.009	9.104	0.346	0.346	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.001	0.008	12.546	-0.888	-0.888	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.041	0.042	8.552	1.563	1.563	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.038	-0.010	9.192	-3.201	-3.201	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.038	0.013	6.283	4.417	4.417	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.003	-0.009	9.951	-1.654	-1.654	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.026	0.016	11.564	-2.119	-2.119	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.067	-0.018	13.527	-2.299	-2.299	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.003	-0.028	13.601	1.412	1.412	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.056	-0.013	11.540	-0.419	-0.419	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.015	-0.005	13.049	-1.192	-1.192	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.024	-0.011	13.116	1.080	1.080	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.005	0.003	7.620	-1.015	-1.015	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.010	-0.002	14.349	0.950	0.950	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.006	0.007	11.601	0.725	0.725	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.030	0.017	14.275	-0.844	-0.844	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.009	0.034	13.369	1.051	1.051	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.737	0.825	14.047	-15.542	-15.542	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.047	0.017	16.597	0.343	0.343	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.051	0.005	15.215	0.440	0.440	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.008	-0.017	15.287	0.722	0.722	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.025	-0.013	10.852	1.270	1.270	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.019	-0.013	8.529	-1.504	-1.504	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.874	0.923	9.221	-13.642	-13.642	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.022	0.013	7.687	-1.112	-1.112	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.038	-0.026	5.910	-1.748	-1.748	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.025	-0.010	2.492	-3.107	-1.775	2.580	-1.454	-2.458	0.015
141	A	141	LEU	0	0.061	0.048	1.861	-10.082	-14.387	12.712	-3.548	-4.859	-0.013
142	A	142	ASN	0	0.048	0.029	2.660	7.728	12.807	2.683	-2.353	-5.410	0.016
143	A	143	GLY	0	0.016	0.015	3.658	-10.380	-10.587	0.132	1.219	-1.144	0.005
144	A	144	SER	0	-0.003	-0.008	3.519	-5.712	-4.882	0.018	-0.252	-0.595	0.001
145	A	145	CYS	0	-0.027	0.025	2.253	-16.453	-14.485	7.002	-3.523	-5.448	0.041
146	A	146	GLY	0	0.056	0.020	5.185	-3.181	-3.150	-0.001	-0.010	-0.020	0.000
147	A	147	SER	0	-0.058	-0.030	7.775	-4.815	-4.815	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.002	-0.011	9.505	0.661	0.661	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.029	-0.028	12.169	-0.391	-0.391	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.038	-0.035	13.728	-0.586	-0.586	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.013	-0.023	17.484	-0.554	-0.554	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.045	-0.005	20.814	0.128	0.128	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.903	-0.944	23.931	9.981	9.981	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.010	-0.009	27.497	-0.208	-0.208	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.770	-0.871	28.661	10.164	10.164	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.016	0.014	25.979	0.159	0.159	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.015	-0.002	20.562	0.020	0.020	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.020	-0.007	22.096	-0.102	-0.102	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.056	0.027	16.844	0.336	0.336	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.007	0.012	15.844	-0.613	-0.613	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.030	0.017	7.147	-1.035	-1.035	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.036	0.043	9.050	-0.186	-0.186	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.002	-0.002	1.985	-17.984	-16.988	4.531	-2.424	-3.104	0.034
164	A	164	HIS	0	-0.020	-0.004	3.941	4.763	5.140	0.000	-0.033	-0.344	0.000
165	A	165	MET	0	0.042	0.037	2.349	8.527	7.307	7.663	-1.517	-4.926	0.001
166	A	166	GLU	-1	-0.813	-0.899	1.833	1.302	-1.208	17.705	-6.933	-8.262	-0.062
167	A	167	LEU	0	-0.049	-0.016	4.727	-0.061	0.172	0.001	-0.035	-0.199	0.000
168	A	168	PRO	0	0.045	0.006	6.618	-1.267	-1.267	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.039	-0.012	8.652	-0.809	-0.809	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.019	0.023	5.925	-1.259	-1.259	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.037	0.003	6.451	-0.255	-0.255	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.016	-0.020	3.152	2.245	3.228	0.035	-0.345	-0.672	0.002
173	A	173	ALA	0	0.028	0.007	6.639	-3.605	-3.605	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.040	0.006	7.024	4.437	4.437	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.023	0.000	8.491	-1.455	-1.455	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.762	-0.861	10.948	17.838	17.838	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.012	-0.016	13.006	1.249	1.249	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.989	-0.983	15.133	13.974	13.974	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.018	0.012	11.530	-0.246	-0.246	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.020	-0.018	11.232	0.602	0.602	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.038	0.004	5.255	0.271	0.271	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.070	-0.021	11.357	-2.456	-2.456	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.050	0.019	12.778	0.959	0.959	0.000	0.000	0.000	0.000
184	A	184	PRO	0	0.004	0.018	13.661	0.156	0.156	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.031	0.003	8.690	0.026	0.026	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.033	0.020	7.156	-0.872	-0.872	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.704	-0.800	2.754	29.686	30.156	0.165	-0.163	-0.473	0.001
188	A	188	ARG	1	0.928	0.958	3.493	-23.600	-23.006	0.054	-0.179	-0.469	-0.002
189	A	189	GLN	0	0.001	0.015	3.438	1.710	2.539	0.010	-0.216	-0.622	0.001
190	A	190	THR	0	0.018	-0.010	5.114	-3.857	-3.791	-0.001	-0.003	-0.062	0.000
191	A	191	ALA	0	-0.040	-0.019	8.530	0.866	0.866	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.037	0.029	6.134	-3.166	-3.166	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.006	0.006	10.873	1.046	1.046	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.018	0.017	13.240	-0.378	-0.378	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.012	0.006	15.030	-0.727	-0.727	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.006	-0.009	17.764	0.349	0.349	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.807	-0.873	16.520	14.823	14.823	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.005	0.001	18.532	-0.286	-0.286	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.042	-0.013	20.677	0.344	0.344	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.013	0.006	19.238	-0.351	-0.351	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.022	-0.027	23.646	-0.093	-0.093	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.025	0.003	26.415	-0.247	-0.247	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.014	-0.003	21.799	-0.526	-0.526	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.015	0.016	24.872	-0.144	-0.144	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.013	-0.007	26.733	-0.246	-0.246	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.027	0.021	27.627	-0.256	-0.256	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.030	-0.022	25.619	-0.261	-0.261	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.001	-0.003	28.011	-0.184	-0.184	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.009	-0.031	31.117	-0.196	-0.196	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.033	0.022	29.279	-0.194	-0.194	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.001	-0.003	30.569	-0.133	-0.133	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.027	-0.008	32.099	-0.205	-0.205	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.035	-0.003	33.791	-0.171	-0.171	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.021	-0.019	32.042	-0.153	-0.153	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.004	0.016	34.803	-0.035	-0.035	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.879	-0.925	32.010	8.104	8.104	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.992	0.969	35.239	-6.623	-6.623	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.054	-0.037	32.252	-0.213	-0.213	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.028	0.014	33.376	-0.123	-0.123	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.006	0.024	36.604	0.014	0.014	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.000	0.010	39.145	-0.244	-0.244	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.918	0.948	41.423	-6.068	-6.068	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.045	-0.020	41.496	-0.168	-0.168	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.071	0.001	41.916	0.112	0.112	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.037	-0.014	38.279	-0.077	-0.077	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.001	-0.018	41.385	0.009	0.009	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.103	0.039	35.913	0.113	0.113	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.040	-0.021	37.345	0.306	0.306	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.840	-0.881	38.664	6.994	6.994	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.015	-0.009	31.490	0.070	0.070	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.031	0.001	33.644	0.331	0.331	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.020	0.003	33.884	0.191	0.191	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.046	-0.017	33.171	0.060	0.060	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.010	0.001	30.200	0.196	0.196	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.011	0.001	29.482	0.256	0.256	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.907	0.968	29.805	-8.273	-8.273	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.014	-0.002	27.948	0.007	0.007	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.007	0.016	23.964	0.132	0.132	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.040	0.019	24.588	0.463	0.463	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.818	-0.853	23.621	11.327	11.327	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.021	-0.002	26.989	-0.280	-0.280	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.001	0.006	30.162	0.163	0.163	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.048	0.007	31.704	-0.293	-0.293	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.009	-0.033	34.038	-0.029	-0.029	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.814	-0.883	32.501	8.785	8.785	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.011	0.008	27.739	-0.277	-0.277	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.033	-0.015	32.304	0.007	0.007	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.836	-0.916	35.609	7.679	7.679	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.037	-0.009	29.884	-0.034	-0.034	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.019	0.002	30.806	0.077	0.077	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.018	0.022	34.125	-0.169	-0.169	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.020	-0.019	35.433	-0.174	-0.174	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.033	0.020	31.196	-0.126	-0.126	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.033	-0.014	35.905	-0.208	-0.208	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.030	-0.026	38.626	-0.181	-0.181	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.055	-0.023	36.296	-0.102	-0.102	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.014	-0.024	36.900	-0.121	-0.121	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.005	0.022	40.191	-0.129	-0.129	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.008	0.018	38.747	-0.137	-0.137	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.031	0.037	39.775	0.195	0.195	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.055	0.025	35.521	0.064	0.064	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.001	-0.009	37.261	0.151	0.151	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.756	-0.839	39.477	6.723	6.723	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.016	0.014	34.177	0.023	0.023	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.045	-0.019	34.753	0.213	0.213	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.001	0.012	35.717	0.081	0.081	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.008	-0.001	36.171	-0.071	-0.071	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.017	0.002	29.298	0.067	0.067	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.899	0.944	32.919	-7.003	-7.003	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.895	-0.958	35.001	7.168	7.168	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.018	0.001	31.327	0.014	0.014	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.049	-0.011	28.394	0.119	0.119	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.040	-0.021	31.574	-0.067	-0.067	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.060	-0.028	34.646	-0.170	-0.170	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.029	0.024	31.032	-0.030	-0.030	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.004	-0.005	27.439	-0.212	-0.212	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.065	-0.027	32.143	-0.230	-0.230	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.044	0.025	31.327	-0.182	-0.182	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.858	0.961	32.104	-7.326	-7.326	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.003	-0.008	28.259	0.198	0.198	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.021	-0.005	28.595	-0.286	-0.286	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.017	0.016	27.494	0.315	0.315	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.030	0.003	26.443	0.314	0.314	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.049	-0.039	22.697	0.216	0.216	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.006	-0.006	24.485	-0.363	-0.363	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.061	-0.023	19.934	-0.141	-0.141	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.005	-0.016	24.617	-0.075	-0.075	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.753	-0.813	20.513	12.266	12.266	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.749	-0.803	19.793	12.432	12.432	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.752	-0.831	15.757	15.851	15.851	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.025	-0.010	20.049	0.308	0.308	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.007	-0.011	22.504	-0.436	-0.436	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.043	-0.002	24.912	-0.177	-0.177	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.017	0.006	26.718	-0.259	-0.259	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.701	-0.787	22.540	12.096	12.096	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.000	0.004	25.933	-0.113	-0.113	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.019	0.010	28.668	-0.226	-0.226	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.896	0.954	22.768	-11.715	-11.715	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.033	-0.038	24.709	-0.343	-0.343	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.052	-0.027	29.076	-0.167	-0.167	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.023	-0.006	32.358	-0.219	-0.219	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.024	0.007	31.755	-0.179	-0.179	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.045	-0.018	29.935	-0.099	-0.099	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.029	-0.011	29.770	0.240	0.240	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.056	-0.032	26.948	0.086	0.086	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.843	-0.914	29.390	10.192	10.192	0.000	0.000	0.000	0.000
307	A	508	HOH	0	-0.021	-0.052	19.365	0.102	0.102	0.000	0.000	0.000	0.000
308	A	513	HOH	0	-0.017	-0.025	32.883	-0.091	-0.091	0.000	0.000	0.000	0.000
309	A	514	HOH	0	-0.035	-0.027	13.083	-0.429	-0.429	0.000	0.000	0.000	0.000
310	A	515	HOH	0	-0.006	-0.030	12.191	0.206	0.206	0.000	0.000	0.000	0.000
311	A	519	HOH	0	0.001	-0.003	27.900	-0.143	-0.143	0.000	0.000	0.000	0.000
312	A	521	HOH	0	-0.048	-0.035	45.366	-0.049	-0.049	0.000	0.000	0.000	0.000
313	A	522	HOH	0	-0.001	0.003	21.969	0.204	0.204	0.000	0.000	0.000	0.000
314	A	525	HOH	0	-0.019	-0.026	22.677	0.034	0.034	0.000	0.000	0.000	0.000
315	A	526	HOH	0	-0.056	-0.049	15.564	-0.353	-0.353	0.000	0.000	0.000	0.000
316	A	528	HOH	0	-0.034	-0.025	20.949	0.219	0.219	0.000	0.000	0.000	0.000
317	A	531	HOH	0	-0.026	-0.020	11.396	-0.349	-0.349	0.000	0.000	0.000	0.000
318	A	532	HOH	0	-0.030	-0.019	22.916	-0.216	-0.216	0.000	0.000	0.000	0.000
319	A	533	HOH	0	-0.042	-0.033	19.304	0.323	0.323	0.000	0.000	0.000	0.000
320	A	534	HOH	0	-0.043	-0.038	10.543	-0.313	-0.313	0.000	0.000	0.000	0.000
321	A	537	HOH	0	-0.040	-0.033	31.439	-0.057	-0.057	0.000	0.000	0.000	0.000
322	A	539	HOH	0	-0.035	-0.029	17.231	-0.284	-0.284	0.000	0.000	0.000	0.000
323	A	542	HOH	0	-0.045	-0.039	23.584	-0.114	-0.114	0.000	0.000	0.000	0.000
324	A	543	HOH	0	-0.028	-0.029	27.594	0.117	0.117	0.000	0.000	0.000	0.000
325	A	544	HOH	0	-0.035	-0.033	37.609	0.075	0.075	0.000	0.000	0.000	0.000
326	A	548	HOH	0	-0.061	-0.057	22.929	0.033	0.033	0.000	0.000	0.000	0.000
327	A	552	HOH	0	-0.034	-0.027	43.909	0.001	0.001	0.000	0.000	0.000	0.000
328	A	553	HOH	0	-0.040	-0.037	12.589	0.439	0.439	0.000	0.000	0.000	0.000
329	A	556	HOH	0	-0.009	-0.013	15.563	-0.273	-0.273	0.000	0.000	0.000	0.000
330	A	557	HOH	0	-0.026	-0.025	13.024	-0.174	-0.174	0.000	0.000	0.000	0.000
331	A	558	HOH	0	0.023	-0.001	23.009	0.093	0.093	0.000	0.000	0.000	0.000
332	A	560	HOH	0	-0.004	-0.009	14.816	0.174	0.174	0.000	0.000	0.000	0.000
333	A	561	HOH	0	-0.012	-0.029	18.923	-0.281	-0.281	0.000	0.000	0.000	0.000
334	A	563	HOH	0	0.006	-0.004	9.579	-1.346	-1.346	0.000	0.000	0.000	0.000
335	A	564	HOH	0	-0.024	-0.021	22.518	0.112	0.112	0.000	0.000	0.000	0.000
336	A	567	HOH	0	-0.028	-0.033	43.695	0.047	0.047	0.000	0.000	0.000	0.000
337	A	571	HOH	0	-0.013	-0.007	29.386	-0.135	-0.135	0.000	0.000	0.000	0.000
338	A	572	HOH	0	0.003	-0.003	36.463	-0.046	-0.046	0.000	0.000	0.000	0.000
339	A	576	HOH	0	-0.042	-0.048	13.542	0.454	0.454	0.000	0.000	0.000	0.000
340	A	577	HOH	0	-0.020	-0.025	13.308	-0.472	-0.472	0.000	0.000	0.000	0.000
341	A	578	HOH	0	-0.048	-0.041	36.312	-0.057	-0.057	0.000	0.000	0.000	0.000
342	A	579	HOH	0	-0.010	-0.006	20.151	-0.155	-0.155	0.000	0.000	0.000	0.000
343	A	580	HOH	0	-0.031	-0.025	7.645	-2.397	-2.397	0.000	0.000	0.000	0.000
344	A	582	HOH	0	-0.037	-0.032	16.103	-0.022	-0.022	0.000	0.000	0.000	0.000
345	A	583	HOH	0	-0.058	-0.033	28.511	-0.007	-0.007	0.000	0.000	0.000	0.000
346	A	591	HOH	0	-0.008	-0.005	43.451	-0.016	-0.016	0.000	0.000	0.000	0.000
347	A	592	HOH	0	-0.016	-0.013	21.007	-0.045	-0.045	0.000	0.000	0.000	0.000
348	A	593	HOH	0	-0.005	-0.013	10.796	0.193	0.193	0.000	0.000	0.000	0.000
349	A	594	HOH	0	0.011	0.005	41.670	0.036	0.036	0.000	0.000	0.000	0.000
350	A	596	HOH	0	-0.029	-0.023	24.649	-0.151	-0.151	0.000	0.000	0.000	0.000
351	A	600	HOH	0	-0.024	-0.046	24.012	0.164	0.164	0.000	0.000	0.000	0.000
352	A	601	HOH	0	-0.008	-0.024	26.585	-0.070	-0.070	0.000	0.000	0.000	0.000
353	A	602	HOH	0	0.024	0.018	2.681	-8.868	-6.396	1.753	-1.717	-2.508	0.010
354	A	608	HOH	0	-0.040	-0.037	31.132	0.150	0.150	0.000	0.000	0.000	0.000
355	A	610	HOH	0	-0.040	-0.031	38.292	-0.046	-0.046	0.000	0.000	0.000	0.000
356	A	611	HOH	0	-0.013	-0.011	23.711	-0.062	-0.062	0.000	0.000	0.000	0.000
357	A	615	HOH	0	0.016	-0.001	25.135	0.038	0.038	0.000	0.000	0.000	0.000
358	A	618	HOH	0	-0.015	-0.024	11.471	0.878	0.878	0.000	0.000	0.000	0.000
359	A	619	HOH	0	-0.010	-0.010	24.610	-0.137	-0.137	0.000	0.000	0.000	0.000
360	A	624	HOH	0	0.022	0.002	17.831	0.341	0.341	0.000	0.000	0.000	0.000
361	A	626	HOH	0	-0.034	-0.055	1.643	-29.916	-37.871	21.314	-7.960	-5.399	0.076
362	A	633	HOH	0	-0.026	-0.038	20.638	0.061	0.061	0.000	0.000	0.000	0.000
363	A	634	HOH	0	-0.013	-0.008	21.411	-0.252	-0.252	0.000	0.000	0.000	0.000
364	A	636	HOH	0	-0.052	-0.037	28.995	-0.172	-0.172	0.000	0.000	0.000	0.000
365	A	637	HOH	0	0.035	0.018	22.549	0.168	0.168	0.000	0.000	0.000	0.000
366	A	645	HOH	0	-0.021	-0.023	24.299	0.029	0.029	0.000	0.000	0.000	0.000
367	A	647	HOH	0	0.066	0.041	24.121	-0.018	-0.018	0.000	0.000	0.000	0.000
368	A	648	HOH	0	0.012	0.004	41.762	0.024	0.024	0.000	0.000	0.000	0.000
369	A	650	HOH	0	0.036	0.020	41.481	0.059	0.059	0.000	0.000	0.000	0.000
370	A	652	HOH	0	-0.007	-0.012	9.036	-0.588	-0.588	0.000	0.000	0.000	0.000
371	A	654	HOH	0	-0.036	-0.039	5.067	0.776	0.776	0.000	0.000	0.000	0.000
372	A	657	HOH	0	0.022	0.012	42.114	0.037	0.037	0.000	0.000	0.000	0.000
373	A	658	HOH	0	-0.039	-0.034	10.275	-0.338	-0.338	0.000	0.000	0.000	0.000
374	A	660	HOH	0	0.002	-0.006	20.895	-0.186	-0.186	0.000	0.000	0.000	0.000
375	A	661	HOH	0	-0.012	-0.047	6.956	-0.392	-0.392	0.000	0.000	0.000	0.000
376	A	665	HOH	0	0.019	0.015	21.795	0.169	0.169	0.000	0.000	0.000	0.000
377	A	668	HOH	0	-0.035	-0.038	11.245	0.533	0.533	0.000	0.000	0.000	0.000
378	A	669	HOH	0	0.030	0.019	17.112	0.174	0.174	0.000	0.000	0.000	0.000
379	A	671	HOH	0	0.016	-0.016	19.493	0.040	0.040	0.000	0.000	0.000	0.000
380	A	681	HOH	0	0.007	-0.004	19.320	-0.255	-0.255	0.000	0.000	0.000	0.000
381	A	685	HOH	0	-0.014	-0.023	25.346	-0.179	-0.179	0.000	0.000	0.000	0.000
382	A	691	HOH	0	0.024	0.018	43.906	0.048	0.048	0.000	0.000	0.000	0.000
383	A	694	HOH	0	0.038	0.020	21.709	-0.184	-0.184	0.000	0.000	0.000	0.000
384	A	695	HOH	0	-0.040	-0.031	33.164	-0.056	-0.056	0.000	0.000	0.000	0.000
385	A	712	HOH	0	0.001	-0.007	40.985	-0.021	-0.021	0.000	0.000	0.000	0.000
386	A	727	HOH	0	-0.031	-0.025	28.336	-0.020	-0.020	0.000	0.000	0.000	0.000
387	A	740	HOH	0	-0.032	-0.024	24.099	-0.242	-0.242	0.000	0.000	0.000	0.000
388	A	746	HOH	0	0.013	0.002	41.000	0.023	0.023	0.000	0.000	0.000	0.000
389	A	748	HOH	0	0.020	0.014	28.371	0.069	0.069	0.000	0.000	0.000	0.000
390	A	767	HOH	0	-0.027	-0.026	26.359	-0.148	-0.148	0.000	0.000	0.000	0.000
391	A	770	HOH	0	0.000	-0.002	39.853	-0.025	-0.025	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #392(A:401:RQN )