FMO DATABASE

FMODB ID: 8JVKY

Calculation Name: 6W63-A-Xray108

Preferred Name:
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Target Type:
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Ligand Name: n-(4-tert-butylphenyl)-n-[(1r)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1h-imidazole-4-carboxamide

ligand 3-letter code: X77

PDB ID: 6W63

Chain ID: A

ChEMBL ID:
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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	392
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4761241.150623
FMO2-HF: Nuclear repulsion	4631625.096546
FMO2-HF: Total energy	-129616.054076
FMO2-MP2: Total energy	-129980.221525

3D Structure

Snapshot

Ligand structure

X77

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.
-157.227	-114.864	74.742	-32.607	-84.489	-0.020

Interactive mode: IFIE and PIEDA for fragment #392(A:401:X77 )

Summations of interaction energy for fragment #392(A:401:X77 )

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.
-157.227	-114.864	74.742	-32.607	-84.489	0.02

Interaction energy analysis for fragmet #392(A:401:X77 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.039

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	-0.008	0.004	33.688	-0.015	-0.015	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.031	-0.013	30.489	0.018	0.018	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.007	-0.003	24.840	0.007	0.007	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.924	0.960	23.044	-0.681	-0.681	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.889	0.948	16.510	-1.129	-1.129	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.021	0.009	20.103	0.037	0.037	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.015	0.009	17.300	0.025	0.025	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.003	-0.001	19.205	-0.119	-0.119	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.020	0.002	19.765	0.104	0.104	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.028	-0.008	17.808	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.032	0.032	19.661	0.054	0.054	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.893	0.937	22.307	-0.803	-0.803	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.049	0.030	16.179	-0.050	-0.050	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.836	-0.901	17.508	1.523	1.523	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.076	-0.018	17.779	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.049	-0.025	17.503	-0.178	-0.178	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.026	0.026	11.764	-0.060	-0.060	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.010	0.004	11.805	-0.200	-0.200	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.007	0.005	8.352	0.746	0.746	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.019	-0.016	7.644	-0.311	-0.311	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.020	0.000	6.494	-0.388	-0.388	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.038	0.000	7.499	0.432	0.432	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.006	0.007	7.854	-0.714	-0.714	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.010	-0.009	7.704	0.432	0.432	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.033	0.008	2.476	-0.300	0.428	1.004	-0.453	-1.279	-0.001
26	A	26	THR	0	0.028	0.015	3.932	-0.374	-0.053	0.000	-0.043	-0.278	0.000
27	A	27	LEU	0	-0.046	-0.019	2.205	-4.316	-1.821	1.971	-1.582	-2.884	-0.018
28	A	28	ASN	0	-0.032	-0.016	3.961	-1.989	-1.779	0.004	-0.055	-0.160	0.000
29	A	29	GLY	0	0.009	-0.001	7.444	-0.408	-0.408	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.002	0.005	10.330	0.221	0.221	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.020	-0.015	13.905	-0.238	-0.238	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.021	0.009	16.761	0.075	0.075	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.729	-0.834	20.089	0.356	0.356	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.833	-0.875	21.401	0.160	0.160	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.011	-0.001	17.438	-0.110	-0.110	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.001	-0.002	12.382	0.146	0.146	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.035	-0.027	13.615	-0.265	-0.265	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.020	-0.003	8.121	0.349	0.349	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.037	0.026	5.691	-0.356	-0.356	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.853	0.898	6.391	0.423	0.423	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.040	-0.038	2.321	-13.174	-7.780	5.643	-2.631	-8.405	-0.010
42	A	42	VAL	0	-0.004	0.009	3.657	-3.244	-2.669	0.004	-0.153	-0.426	-0.001
43	A	43	ILE	0	-0.064	-0.043	4.645	0.861	0.961	0.000	-0.004	-0.096	0.000
44	A	44	CYS	0	-0.058	-0.015	2.612	0.556	1.323	0.381	-0.165	-0.983	0.001
45	A	45	THR	0	-0.025	-0.046	5.317	-0.546	-0.498	0.000	-0.004	-0.043	0.000
46	A	46	SER	0	-0.001	-0.038	5.242	-0.506	-0.506	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.900	-0.925	6.589	-2.111	-2.111	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.855	-0.898	5.554	-2.787	-2.787	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.033	-0.017	2.351	-3.963	-2.233	3.463	-0.864	-4.330	-0.002
50	A	50	LEU	0	0.021	0.021	3.333	-1.000	0.024	0.047	-0.412	-0.658	-0.004
51	A	51	ASN	0	-0.072	-0.048	5.827	0.212	0.212	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.024	0.046	4.086	0.116	0.293	0.001	-0.018	-0.159	0.000
53	A	53	ASN	0	0.053	0.035	7.036	0.303	0.303	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.022	-0.021	3.263	-0.659	-0.218	0.013	-0.084	-0.369	0.000
55	A	55	GLU	-1	-0.826	-0.908	9.846	-1.123	-1.123	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.832	-0.879	13.105	-1.226	-1.226	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.010	-0.007	7.546	0.067	0.067	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.044	-0.027	11.679	0.019	0.019	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.002	0.007	13.383	0.145	0.145	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.802	0.880	13.162	1.488	1.488	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.863	0.949	10.105	2.684	2.684	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.005	-0.029	15.896	0.174	0.174	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.024	0.003	16.331	-0.147	-0.147	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.037	0.019	16.637	0.004	0.004	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.040	0.000	13.688	0.048	0.048	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.006	-0.005	10.310	-0.259	-0.259	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.001	0.021	11.768	0.210	0.210	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.025	0.007	11.272	-0.044	-0.044	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.028	-0.014	12.539	-0.036	-0.036	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.070	0.039	13.616	0.202	0.202	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.022	0.009	15.672	-0.094	-0.094	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.063	-0.044	16.006	-0.060	-0.060	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.001	0.008	18.493	-0.096	-0.096	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.023	-0.006	16.666	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.017	0.017	16.474	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.972	1.000	17.386	0.074	0.074	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.020	0.014	15.021	0.040	0.040	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.064	-0.043	18.475	-0.048	-0.048	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.006	0.000	19.623	0.006	0.006	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.858	0.926	15.284	0.802	0.802	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.015	-0.008	16.346	0.015	0.015	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.012	0.019	11.267	-0.185	-0.185	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.032	0.024	13.589	0.078	0.078	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.003	0.002	12.899	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.055	-0.015	7.445	-0.264	-0.264	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.005	0.009	8.246	-0.145	-0.145	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.020	-0.011	9.274	-0.184	-0.184	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.891	0.950	12.321	0.123	0.123	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.015	0.011	11.627	-0.134	-0.134	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.869	0.944	15.935	0.083	0.083	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.003	-0.012	17.074	-0.086	-0.086	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.858	-0.934	20.017	0.064	0.064	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.020	-0.001	22.011	0.025	0.025	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.021	-0.006	21.748	0.022	0.022	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.010	-0.007	19.615	-0.044	-0.044	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.003	0.009	22.371	0.006	0.006	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.914	0.954	22.239	-0.790	-0.790	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.019	0.025	22.680	0.097	0.097	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.031	-0.004	22.356	-0.055	-0.055	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.874	0.924	25.222	-0.532	-0.532	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.068	-0.051	22.054	0.085	0.085	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.909	0.938	23.606	-0.799	-0.799	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.005	0.003	19.015	0.142	0.142	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.016	-0.012	20.390	-0.101	-0.101	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.831	0.896	15.122	-0.687	-0.687	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.021	-0.005	16.166	-0.117	-0.117	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.036	0.004	19.994	0.012	0.012	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.011	-0.011	19.090	0.084	0.084	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.062	0.039	19.270	-0.095	-0.095	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.032	-0.005	20.379	-0.065	-0.065	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.026	-0.037	17.634	0.123	0.123	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.012	0.004	11.922	-0.047	-0.047	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.026	0.015	15.367	0.031	0.031	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.001	0.004	8.900	0.097	0.097	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.009	0.017	12.347	-0.243	-0.243	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.027	0.029	8.075	0.471	0.471	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.033	-0.007	9.026	-1.166	-1.166	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.005	-0.017	5.915	1.921	1.921	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.004	-0.008	7.251	-0.829	-0.829	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.038	0.022	8.675	-0.698	-0.698	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.066	-0.027	10.801	-0.493	-0.493	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.005	-0.023	12.674	0.561	0.561	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.033	-0.011	10.363	-0.169	-0.169	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.029	0.015	12.606	-0.379	-0.379	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.016	-0.009	12.662	0.333	0.333	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.010	-0.006	7.118	-0.309	-0.309	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.001	0.008	13.900	0.261	0.261	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.019	0.000	11.282	0.150	0.150	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.025	0.007	13.994	-0.179	-0.179	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.015	0.020	13.632	0.224	0.224	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.699	0.814	13.858	-1.207	-1.207	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.026	0.018	16.452	0.021	0.021	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.024	0.017	13.857	0.145	0.145	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.005	-0.012	14.461	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.020	-0.011	10.652	0.247	0.247	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.001	-0.001	8.465	-0.272	-0.272	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.919	0.969	8.932	-0.736	-0.736	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.040	0.029	7.218	-0.214	-0.214	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.004	-0.002	6.330	-0.687	-0.687	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.000	0.004	2.275	-0.309	0.585	1.389	-0.769	-1.514	0.004
141	A	141	LEU	0	0.032	0.025	2.657	-7.854	-5.671	1.288	-1.242	-2.229	-0.012
142	A	142	ASN	0	0.046	0.011	2.257	-2.659	2.497	6.531	-3.889	-7.797	0.002
143	A	143	GLY	0	0.040	0.029	2.001	-15.384	-16.406	6.764	-0.789	-4.953	0.042
144	A	144	SER	0	0.018	0.017	3.156	-8.258	-7.250	0.350	0.385	-1.743	0.005
145	A	145	CYS	0	-0.070	-0.020	2.785	-7.168	-5.926	7.660	-2.093	-6.809	0.010
146	A	146	GLY	0	0.058	0.011	5.046	-2.669	-2.471	0.000	-0.020	-0.178	0.000
147	A	147	SER	0	-0.049	-0.022	7.679	-1.466	-1.466	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.011	-0.013	9.498	0.093	0.093	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.033	-0.028	12.096	0.056	0.056	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.027	-0.032	13.772	-0.281	-0.281	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.035	0.000	17.503	-0.020	-0.020	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.054	-0.019	20.670	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.850	-0.915	23.732	0.775	0.775	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.004	-0.014	27.203	-0.032	-0.032	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.770	-0.880	29.090	0.558	0.558	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.062	-0.019	25.881	0.008	0.008	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.009	0.006	20.525	0.033	0.033	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.012	0.011	22.097	-0.080	-0.080	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.053	0.019	16.871	0.128	0.128	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.009	0.005	15.607	-0.147	-0.147	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.035	0.009	7.065	-0.661	-0.661	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.018	0.034	9.191	-0.218	-0.218	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.016	-0.013	1.939	-18.146	-21.616	11.154	-3.422	-4.262	0.037
164	A	164	HIS	0	0.004	0.011	4.379	-1.480	-1.105	0.000	-0.056	-0.318	0.000
165	A	165	MET	0	0.015	0.031	2.426	-11.553	-5.454	4.390	-3.262	-7.227	-0.002
166	A	166	GLU	-1	-0.794	-0.867	1.812	-21.968	-21.274	13.803	-4.384	-10.113	0.023
167	A	167	LEU	0	0.012	0.017	2.550	-10.820	-7.180	1.512	-1.968	-3.184	-0.024
168	A	168	PRO	0	0.046	0.012	2.814	-1.479	-0.330	0.226	-0.176	-1.199	0.001
169	A	169	THR	0	-0.029	-0.023	4.334	0.070	0.133	0.002	-0.020	-0.044	0.000
170	A	170	GLY	0	0.009	0.022	6.150	0.105	0.105	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.035	0.002	7.062	0.434	0.434	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.056	-0.047	3.243	0.650	1.728	0.057	-0.275	-0.860	0.000
173	A	173	ALA	0	0.041	0.010	6.434	-1.857	-1.857	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.027	0.000	6.918	1.919	1.919	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.033	0.002	9.025	-0.714	-0.714	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.737	-0.846	11.495	1.139	1.139	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.005	-0.006	13.679	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.985	-0.976	15.681	0.199	0.199	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.009	0.004	11.742	-0.203	-0.203	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.020	-0.018	11.473	-0.284	-0.284	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.048	0.001	5.564	0.168	0.168	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.056	-0.013	11.538	-0.365	-0.365	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.050	0.015	12.446	0.189	0.189	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.056	-0.026	12.709	-0.041	-0.041	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.012	0.007	8.106	-0.164	-0.164	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.005	0.004	6.932	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.706	-0.791	3.208	-2.366	-1.638	0.096	-0.154	-0.669	0.001
188	A	188	ARG	1	0.902	0.943	2.608	-1.677	-0.221	1.210	-0.839	-1.827	-0.008
189	A	189	GLN	0	0.016	0.015	2.211	-3.742	-0.933	4.407	-1.202	-6.014	-0.001
190	A	190	THR	0	0.015	-0.007	3.395	-0.050	-0.138	0.057	0.414	-0.383	0.000
191	A	191	ALA	0	-0.020	0.001	4.984	-0.239	-0.132	0.000	-0.003	-0.104	0.000
192	A	192	GLN	0	0.035	0.016	4.513	0.468	0.591	0.000	-0.003	-0.120	0.000
193	A	193	ALA	0	-0.004	-0.005	6.936	-0.104	-0.104	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.005	0.000	9.334	0.089	0.089	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.027	0.015	11.631	-0.141	-0.141	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.020	-0.019	15.027	0.065	0.065	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.784	-0.879	16.363	0.878	0.878	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.025	-0.013	18.122	-0.085	-0.085	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.016	-0.004	20.799	0.083	0.083	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.041	-0.012	19.196	-0.041	-0.041	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.025	-0.011	23.577	0.010	0.010	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.021	0.003	26.297	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.006	-0.007	21.526	-0.046	-0.046	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.007	0.016	25.061	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.007	-0.012	26.770	-0.020	-0.020	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.016	0.016	27.184	-0.018	-0.018	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.003	-0.006	25.616	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.008	0.007	27.947	-0.018	-0.018	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.005	-0.028	31.250	-0.018	-0.018	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.019	0.016	29.184	-0.013	-0.013	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.010	-0.008	31.019	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.008	0.000	32.325	-0.018	-0.018	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.033	-0.011	33.346	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.024	-0.016	31.429	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.020	0.008	34.771	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.830	-0.889	33.034	0.322	0.322	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.949	0.951	35.540	-0.258	-0.258	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.071	-0.027	33.360	-0.021	-0.021	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.023	0.019	33.884	-0.014	-0.014	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.001	0.018	37.389	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.060	-0.036	39.596	-0.012	-0.012	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.924	0.953	42.182	-0.152	-0.152	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.065	-0.028	43.170	-0.011	-0.011	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.054	-0.001	42.780	0.010	0.010	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.052	-0.036	39.020	-0.012	-0.012	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.012	-0.011	42.128	0.009	0.009	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.054	0.014	35.727	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.004	-0.004	37.966	0.014	0.014	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.841	-0.896	38.737	0.154	0.154	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.044	-0.021	32.116	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.043	0.010	33.675	0.021	0.021	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.040	-0.004	33.940	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.029	-0.012	34.759	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.043	0.020	30.958	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.012	0.008	29.942	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.866	0.925	29.301	-0.134	-0.134	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.029	-0.011	28.923	-0.015	-0.015	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.045	-0.030	21.712	0.024	0.024	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.032	0.017	25.085	0.059	0.059	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.801	-0.865	24.096	0.531	0.531	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.008	0.010	27.329	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.007	0.023	29.895	0.035	0.035	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.030	-0.006	31.470	-0.033	-0.033	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.042	0.010	33.840	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.798	-0.866	32.490	0.330	0.330	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.009	0.018	27.661	-0.013	-0.013	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.029	-0.009	32.054	0.010	0.010	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.817	-0.875	35.305	0.285	0.285	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.038	-0.015	29.600	0.009	0.009	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.047	-0.022	30.540	0.020	0.020	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.025	0.020	33.722	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.006	-0.009	34.478	-0.013	-0.013	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.036	0.029	30.674	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.037	-0.024	35.411	-0.018	-0.018	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.007	-0.009	38.301	-0.015	-0.015	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.049	-0.018	36.035	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.046	-0.044	36.739	-0.012	-0.012	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.010	0.019	39.852	-0.013	-0.013	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.028	0.000	38.527	-0.014	-0.014	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.067	0.066	39.443	0.017	0.017	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.063	0.028	35.264	0.004	0.004	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.026	-0.016	37.452	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.823	-0.900	39.616	0.211	0.211	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.008	0.011	34.458	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.068	-0.036	35.265	0.011	0.011	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.002	0.013	36.339	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.044	0.034	36.961	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.034	0.013	30.078	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.864	0.922	33.789	-0.193	-0.193	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.865	-0.899	35.866	0.187	0.187	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.007	0.004	32.069	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.063	-0.015	29.367	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.048	-0.014	32.700	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.006	-0.002	35.905	-0.022	-0.022	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.005	0.017	32.478	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.000	-0.006	28.399	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.035	-0.026	33.619	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.015	0.016	33.222	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.861	0.947	33.519	-0.247	-0.247	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.006	-0.005	29.608	0.005	0.005	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.000	0.009	29.551	-0.014	-0.014	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.027	-0.009	27.860	0.029	0.029	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.036	-0.008	27.175	0.034	0.034	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.015	-0.013	23.571	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.021	-0.003	25.766	-0.029	-0.029	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.032	-0.014	21.916	-0.031	-0.031	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.000	-0.009	25.507	0.021	0.021	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.799	-0.837	20.980	0.729	0.729	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.747	-0.831	19.864	0.755	0.755	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.807	-0.907	15.616	1.377	1.377	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.034	-0.015	19.775	0.090	0.090	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.010	0.001	22.070	-0.074	-0.074	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.042	-0.004	24.557	-0.010	-0.010	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.008	0.015	25.851	-0.026	-0.026	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.702	-0.787	22.295	0.965	0.965	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.001	0.002	25.459	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.051	0.023	28.135	-0.022	-0.022	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.857	0.962	22.216	-0.924	-0.924	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.034	-0.044	24.138	-0.039	-0.039	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.077	-0.040	28.372	-0.021	-0.021	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.067	-0.054	31.621	-0.034	-0.034	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.009	0.008	31.300	-0.019	-0.019	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.043	-0.018	29.555	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.004	0.001	29.116	0.035	0.035	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.922	-0.937	26.231	0.686	0.686	0.000	0.000	0.000	0.000
306	A	506	HOH	0	0.002	-0.004	6.539	0.383	0.383	0.000	0.000	0.000	0.000
307	A	514	HOH	0	-0.041	-0.034	15.446	0.006	0.006	0.000	0.000	0.000	0.000
308	A	515	HOH	0	-0.055	-0.046	2.679	-2.965	-1.275	0.410	-0.968	-1.132	-0.009
309	A	517	HOH	0	-0.053	-0.050	25.942	-0.008	-0.008	0.000	0.000	0.000	0.000
310	A	519	HOH	0	-0.013	-0.009	41.063	0.006	0.006	0.000	0.000	0.000	0.000
311	A	521	HOH	0	-0.013	-0.017	16.123	-0.023	-0.023	0.000	0.000	0.000	0.000
312	A	522	HOH	0	-0.038	-0.040	22.780	0.033	0.033	0.000	0.000	0.000	0.000
313	A	524	HOH	0	0.006	-0.005	27.517	-0.010	-0.010	0.000	0.000	0.000	0.000
314	A	526	HOH	0	-0.005	0.002	21.087	-0.010	-0.010	0.000	0.000	0.000	0.000
315	A	528	HOH	0	-0.067	-0.068	23.848	-0.012	-0.012	0.000	0.000	0.000	0.000
316	A	532	HOH	0	-0.025	-0.022	25.502	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	534	HOH	0	-0.012	-0.020	8.526	-0.097	-0.097	0.000	0.000	0.000	0.000
318	A	538	HOH	0	-0.033	-0.025	36.902	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	539	HOH	0	0.018	0.006	21.052	0.001	0.001	0.000	0.000	0.000	0.000
320	A	541	HOH	0	-0.010	-0.028	12.243	0.031	0.031	0.000	0.000	0.000	0.000
321	A	542	HOH	0	-0.003	-0.025	19.392	0.041	0.041	0.000	0.000	0.000	0.000
322	A	543	HOH	0	-0.070	-0.057	13.135	0.036	0.036	0.000	0.000	0.000	0.000
323	A	545	HOH	0	-0.059	-0.049	22.035	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	547	HOH	0	-0.029	-0.031	34.092	-0.010	-0.010	0.000	0.000	0.000	0.000
325	A	549	HOH	0	-0.049	-0.039	36.325	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	553	HOH	0	-0.011	-0.018	28.711	-0.008	-0.008	0.000	0.000	0.000	0.000
327	A	555	HOH	0	-0.009	-0.022	9.988	0.156	0.156	0.000	0.000	0.000	0.000
328	A	559	HOH	0	-0.020	-0.013	30.520	0.008	0.008	0.000	0.000	0.000	0.000
329	A	560	HOH	0	0.019	-0.001	18.221	0.039	0.039	0.000	0.000	0.000	0.000
330	A	562	HOH	0	-0.008	-0.015	4.905	-1.298	-1.298	0.000	0.000	0.000	0.000
331	A	563	HOH	0	-0.016	-0.009	7.282	0.531	0.531	0.000	0.000	0.000	0.000
332	A	567	HOH	0	-0.037	-0.032	37.263	0.005	0.005	0.000	0.000	0.000	0.000
333	A	569	HOH	0	-0.042	-0.039	23.353	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	571	HOH	0	-0.019	-0.030	26.037	0.014	0.014	0.000	0.000	0.000	0.000
335	A	575	HOH	0	-0.004	-0.007	6.875	0.278	0.278	0.000	0.000	0.000	0.000
336	A	576	HOH	0	-0.035	-0.035	4.941	-0.563	-0.531	0.000	-0.001	-0.030	0.000
337	A	577	HOH	0	-0.019	-0.023	37.848	-0.007	-0.007	0.000	0.000	0.000	0.000
338	A	579	HOH	0	-0.017	-0.016	41.256	0.001	0.001	0.000	0.000	0.000	0.000
339	A	580	HOH	0	0.010	-0.009	24.839	-0.019	-0.019	0.000	0.000	0.000	0.000
340	A	581	HOH	0	-0.014	-0.020	14.083	-0.055	-0.055	0.000	0.000	0.000	0.000
341	A	586	HOH	0	0.005	-0.006	8.041	-0.125	-0.125	0.000	0.000	0.000	0.000
342	A	587	HOH	0	0.003	-0.004	11.010	0.068	0.068	0.000	0.000	0.000	0.000
343	A	588	HOH	0	0.043	0.026	41.713	0.004	0.004	0.000	0.000	0.000	0.000
344	A	590	HOH	0	0.028	0.018	25.167	0.004	0.004	0.000	0.000	0.000	0.000
345	A	593	HOH	0	0.004	0.002	20.936	-0.045	-0.045	0.000	0.000	0.000	0.000
346	A	596	HOH	0	-0.019	-0.031	20.125	0.022	0.022	0.000	0.000	0.000	0.000
347	A	598	HOH	0	0.029	0.009	42.218	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	602	HOH	0	-0.026	-0.030	13.292	0.084	0.084	0.000	0.000	0.000	0.000
349	A	604	HOH	0	-0.024	-0.040	23.871	0.029	0.029	0.000	0.000	0.000	0.000
350	A	608	HOH	0	-0.016	-0.026	11.448	0.292	0.292	0.000	0.000	0.000	0.000
351	A	610	HOH	0	-0.003	-0.028	35.113	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	611	HOH	0	-0.015	-0.022	39.781	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	613	HOH	0	0.052	0.031	44.048	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	615	HOH	0	0.000	-0.001	23.190	0.000	0.000	0.000	0.000	0.000	0.000
355	A	616	HOH	0	-0.030	-0.024	31.037	-0.014	-0.014	0.000	0.000	0.000	0.000
356	A	618	HOH	0	-0.024	-0.046	2.482	-3.567	-1.358	0.905	-1.403	-1.710	-0.014
357	A	621	HOH	0	0.016	0.002	17.272	-0.034	-0.034	0.000	0.000	0.000	0.000
358	A	624	HOH	0	0.033	0.019	24.441	0.030	0.030	0.000	0.000	0.000	0.000
359	A	627	HOH	0	0.052	0.032	40.658	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	628	HOH	0	-0.026	-0.024	22.482	0.000	0.000	0.000	0.000	0.000	0.000
361	A	629	HOH	0	-0.015	-0.018	38.478	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	630	HOH	0	-0.021	-0.014	17.892	-0.018	-0.018	0.000	0.000	0.000	0.000
363	A	632	HOH	0	0.024	0.002	5.843	0.095	0.095	0.000	0.000	0.000	0.000
364	A	636	HOH	0	-0.029	-0.027	14.164	-0.102	-0.102	0.000	0.000	0.000	0.000
365	A	637	HOH	0	0.024	0.008	39.208	-0.007	-0.007	0.000	0.000	0.000	0.000
366	A	638	HOH	0	-0.062	-0.051	31.406	0.008	0.008	0.000	0.000	0.000	0.000
367	A	642	HOH	0	-0.001	-0.013	41.082	0.005	0.005	0.000	0.000	0.000	0.000
368	A	643	HOH	0	-0.006	-0.008	16.027	-0.022	-0.022	0.000	0.000	0.000	0.000
369	A	651	HOH	0	-0.029	-0.023	7.531	0.036	0.036	0.000	0.000	0.000	0.000
370	A	654	HOH	0	-0.009	-0.016	25.945	0.002	0.002	0.000	0.000	0.000	0.000
371	A	657	HOH	0	-0.006	-0.010	19.875	0.019	0.019	0.000	0.000	0.000	0.000
372	A	661	HOH	0	0.033	0.016	9.689	-0.061	-0.061	0.000	0.000	0.000	0.000
373	A	672	HOH	0	-0.003	-0.005	27.018	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	674	HOH	0	-0.006	-0.008	19.790	0.004	0.004	0.000	0.000	0.000	0.000
375	A	680	HOH	0	0.004	-0.004	26.471	0.006	0.006	0.000	0.000	0.000	0.000
376	A	683	HOH	0	0.002	-0.002	42.270	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	685	HOH	0	0.037	0.026	33.135	-0.004	-0.004	0.000	0.000	0.000	0.000
378	A	687	HOH	0	-0.017	-0.029	36.855	-0.006	-0.006	0.000	0.000	0.000	0.000
379	A	688	HOH	0	-0.037	-0.029	37.946	-0.004	-0.004	0.000	0.000	0.000	0.000
380	A	689	HOH	0	-0.009	-0.006	23.186	0.009	0.009	0.000	0.000	0.000	0.000
381	A	698	HOH	0	0.016	0.004	39.961	-0.004	-0.004	0.000	0.000	0.000	0.000
382	A	706	HOH	0	0.042	0.020	20.667	-0.007	-0.007	0.000	0.000	0.000	0.000
383	A	708	HOH	0	-0.036	-0.028	36.367	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	711	HOH	0	-0.028	-0.027	5.266	-0.344	-0.344	0.000	0.000	0.000	0.000
385	A	713	HOH	0	-0.021	-0.020	22.890	-0.020	-0.020	0.000	0.000	0.000	0.000
386	A	714	HOH	0	-0.037	-0.040	37.620	0.000	0.000	0.000	0.000	0.000	0.000
387	A	748	HOH	0	0.009	0.006	41.036	-0.004	-0.004	0.000	0.000	0.000	0.000
388	A	752	HOH	0	-0.026	-0.023	27.967	0.011	0.011	0.000	0.000	0.000	0.000
389	A	767	HOH	0	0.036	0.022	43.474	0.004	0.004	0.000	0.000	0.000	0.000
390	A	768	HOH	0	-0.021	-0.021	29.690	-0.014	-0.014	0.000	0.000	0.000	0.000
391	A	773	HOH	0	-0.004	-0.003	40.906	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #392(A:401:X77 )